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  • Articles  (142)
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  • Springer  (142)
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  • 1
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    Springer
    Risk analysis 19 (1999), S. 915-931 
    ISSN: 1539-6924
    Keywords: Yucca Mountain ; performance assessment ; logic tree ; high-level radioactive waste ; Monte Carlo ; expert judgment ; repository ; groundwater ; climate ; infiltration ; percolation ; hydrothermal ; corrosion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract The Electric Power Research Institute (EPRI) has sponsored the development of a model to assess the long-term, overall “performance” of the candidate spent fuel and high-level radioactive waste (HLW) disposal facility at Yucca Mountain, Nevada. The model simulates the processes that lead to HLW container corrosion, HLW mobilization from the spent fuel, and transport by groundwater, and contaminated groundwater usage by future hypothetical individuals leading to radiation doses to those individuals. The model must incorporate a multitude of complex, coupled processes across a variety of technical disciplines. Furthermore, because of the very long time frames involved in the modeling effort (≫104 years), the relative lack of directly applicable data, and many uncertainties and variabilities in those data, a probabilistic approach to model development was necessary. The developers of the model chose a logic tree approach to represent uncertainties in both conceptual models and model parameter values. The developers felt the logic tree approach was the most appropriate. This paper discusses the value and use of logic trees applied to assessing the uncertainties in HLW disposal, the components of the model, and a few of the results of that model. The paper concludes with a comparison of logic trees and Monte Carlo approaches.
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  • 2
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    Stochastic environmental research and risk assessment 13 (1999), S. 85-99 
    ISSN: 1436-3259
    Keywords: Key words: Hydraulic diffusivity ; groundwater ; spectral analysis ; stochastic boundaries.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract: This study uses the cyclical frequency to develop the mathematical relationship between hydraulic diffusivity and spectral density functions calculated from groundwater level variation. Such relationship can be applied to (1) unsteady state, one-dimensional confined aquifer with time-dependent water level on both end boundaries, and (2) linearized unconfined aquifer with or without vertical recharge. The spectral density functions of groundwater fluctuations are largely affected by the spectral density functions obtained from time-dependent end boundaries and their cross-spectral density functions. Hydraulic diffusivity of an aquifer can be solved by type-curve matching technique at a specified frequency band under the conditions of (1) confined aquifer having equal time-dependent boundaries on both ends, (2) unconfined aquifer having equal time-dependent boundaries on both ends with surface recharge, and (3) unconfined aquifer subjected to surface recharge but neglecting the water table fluctuations on both end boundaries.
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  • 3
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    Journal of chemical crystallography 25 (1995), S. 841-844 
    ISSN: 1572-8854
    Keywords: Crystal structure ; bismuth chloride complexes ; diphenylammonium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [(C6H5)2NH2]4 +[Bi4Cl16]4− crystallizes in the triclinic space group $$P\bar 1$$ witha=11.835(2),b=12.393(2),c=12.625(3)Å, α=108.37(3), β=108.69(3), γ=96.00(3)° andD c=2.135 g cm−3 forZ=1. The [Bi4Cl16]4− anion is a centrosymmetric cluster of four distorted edge-sharing BiCl6 octahedra. The ranges of the Bi−Cl bonds are 2.484(4)–2.606(3)Å for Bi−Cl(terminal), 2.691(3)–2.956(4)Å for Bi-Cl(µ2), and 2.960(3)–3.120(4)Å for Bi-Cl(µ3). The cations and anions are held in place by weak hydrogen bonds.
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  • 4
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    Journal of chemical crystallography 25 (1995), S. 215-218 
    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclic sulfite ; pentacycloundecane-8 ; 11-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the cyclic sulfite derived from the reaction of thionyl chloride withendo-8-hydroxy-exo-8-(endo-8′-hydroxypentacyclo[5.4.0.0.2,6.03,10.05,9]undec-exo-8′-yl)pentacyclo-[5.4.0.0.2,6.03,10.05,9]undecane is reported. All bond lengths and angles are consistent with the strained cage geometry. A static disorder of the terminal oxygen was found to be present.
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  • 5
    ISSN: 1572-8854
    Keywords: Crystal structure ; pinacol ; reductive dimerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The pinacol resulting from sodium promoted reductive coupling of a methyleneheptacyclo-[6.6.02,6.03,13.04,11.05,9.010,14]tetradecanone possesses a conformation in which equivalent groups on the pinacol carbon are virtually perpendicular to each other. This rotation minimizes steric interactions, thus the geometries of all the fragments in the molecule are within expected values.
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  • 6
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    Journal of chemical crystallography 25 (1995), S. 601-603 
    ISSN: 1572-8854
    Keywords: Crystal structure ; imidazolium ; vinyl
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes with two independent molecules in the unit cell. The two molecules arecis-trans isomers. Crystal data: orthorhombic, P212121,a=7.0417(6),b=9.5341(9),c=25.411(2) Å,Z=8. The crystal structure has been solved by automated Patterson methods and refined toR=0.024 for 1843 observed reflections.
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  • 7
    ISSN: 1572-8854
    Keywords: Crystal structure ; epoxy ester
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an epoxy ester is described. The structure has been solved by vector search methods and refined by least squares methods toR 1=0.0372 [I〉2σ(I)]. The structure consists of two independent molecules in the asymmetric unit. These molecules are chemically the same. Crystal data: C11H12O4, triclinic, space group $$P\bar 1$$ ,a=10.324(3),b=10.553(7),c=10.869(5)Å, α=61.77(4), β=88.64(4), γ=88.16(6)°,V=1042.7(9)Å3,Z=4.
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  • 8
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    Journal of chemical crystallography 26 (1996), S. 341-346 
    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated phosphate ; layer-type structure ; strontium phosphate ; strontium phosphate hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of a highly hydrated tristrontium phosphate, nonastrontium hexakis(phosphate) hexadecahydrate, Sr9(PO4)6·16H2O, has been determined by single crystal X-ray diffraction. The crystals are monoclinic,a=15.203(2),b=6.488(1),c=18.984(7) Å, β=98.42(2)o, space groupP2/c (No. 13),Z=2,V=1852.3 Å3,d c =2.951 Mg·m−3. The structure was refined by full-matrix least-squares techniques toR=0.038,R w =0.051, for 2329 reflections with I≥3σ(I). The structure can be described in terms of a layer-type arrangement parallel to (100). One layer consists of a compact assembly of columns of Sr and PO4 ions in a pseudohexagonal arrangement resembling an apatitic structure. A second layer containing all the water molecules and one PO4 ion that occupies the interstitial space may be referred to as the hydrated layer. The structure has an overall similarity to that of octacalcium phosphate and can be considered as a model for amorphous calcium phosphate.
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  • 9
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    Journal of chemical crystallography 26 (1996), S. 563-567 
    ISSN: 1572-8854
    Keywords: Crystal structure ; aluminum ; amide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [(tBu)2Al(μ-NHtBu)]2 has been determined. The unit cell contains two independent molecules with only slight variation in the orientation of thetert-butyl ligands. Crystal data: Triclinic, $$P\bar 1$$ ,a=9.0138(6),b=10.2944(8),c=15.791(1) Å, α=91.262(6), β=89.822(6), γ=106.141(6)°,V=1407.2(2) Å3,Z=2,R=0.039,R w=0.041.
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  • 10
    ISSN: 1572-8854
    Keywords: Crystal structure ; diphenyl amines ; AM1 calculations ; phenothiazines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structural determination by X-ray crystallography of the titled N-arylamine 4a, as well as AM1 calculations on a series of derivatives (4b–c, 5a–c), are reported. The compound 4a is monoclinic P21/c with a = 7.656(3), b = 23.655(5), c = 7.686(9) Å, β = 112.59(6)°, V = 1285.2(2) Å3 and Z = 4. This structure has been used as a template for the building of some others derivatives used for AM1 calculations. The results show that the cyclization position on the aromatic rings, which can lead to two regioisomers, depends on the nature of the benzylic substituants.
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  • 11
    ISSN: 1572-8854
    Keywords: Crystal structure ; noncentrosymmetric ; disulfide ; imidazolidinedione ; homocystine hydantoin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Di-(2,4-imidazolidinedione-5-ethyl)disulfide or homocystine hydantoin, C10H14N4O4S2 (I), crystallizes in the non-centrosymmetric space group P21 (No. 4) with two molecules in the unit cell with a = 7.132(1), b = 9.282(2), c = 10.770(2) Å and β = 105.68(1)°. The two imidazolidinedione rings are planar with a dihedral angle of 46.9°. The rings are joined by a diethyl disulfide bridge at chiral centers on the rings. The C-S-S-C torsion angle is −80°(−sc). The absolute stereochemistry of the chiral centers was determined to be (5S, 5′S), η = + 0.92 (11). Important bond distances include: S-S = 2.022(4); S-C (mean) = 1.809(8); and C=O (mean) = 1.224(7) Å. The compound is stabilized by a network of intermolecular carbonyl-to-amine hydrogen bonding and van der Waals cohesive forces.
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  • 12
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    Journal of chemical crystallography 28 (1998), S. 831-834 
    ISSN: 1572-8854
    Keywords: Crystal structure ; macrocyclic tetraamine ; isocyanato zinc(II) complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex, [Zn(L)(NCO)]Cl · 3H2O (1) (L = 3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane), has been synthesized and structurally characterized. 1 crystallizes in the monoclinic system, space group P21/n with a = 10.530(3), b = 9.315(2), c = 27.188(3) Å, β = 92.58(1)°, V = 2664.1(9)Å3, and Z = 4. The zinc atom is in a distorted squarepyramidal environment with the four nitrogen atoms of the macrocycle and one nitrogen atom of the isocyanate ligand.
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  • 13
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    Journal of chemical crystallography 28 (1998), S. 867-870 
    ISSN: 1572-8854
    Keywords: Crystal structure ; macrocyclic nickel(II) complex ; chromate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel compound catena-(μ-CrO4-O,O′)[Ni(L1)Ni(L2)] 3H2O (1) (L1 = 3,5,10,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane and L2 = 2,5,9,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane) has been synthesized for the first time and structurally characterized. 1 crystallizes in the triclinic space group Pī with a = 9.623(1), b = 10.084(1), c = 12.723 (3) Å, α = 66.74(2), β = 75.20(1), γ = 72.02(1)°, V = 1066.2(3) Å3, and Z = 2. The coordination environment around the Ni(II) ions is an axially elongated octahedron with the secondary amines of the isomeric ligands and two oxygen atoms of [CrO4]2−.
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  • 14
    ISSN: 1572-8854
    Keywords: Crystal structure ; ir/nmr ; β-amino-α ; β-unsaturaled ketone ; noncentrosemmtric ; enamino ketones
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystallographic structural refinement of E-4-(N-methylanilino)-3-pentene-2-one (I) has been carried out by means of three-dimensional single-crystal X-ray diffractometry. The title compound crystallizes in space group C2 (No. 5,Z = 4). The lattice constants are a = 21.543(4), b = 6.433(1), c = 8.019(2) Å, and β = 97.82(3)°. Characterizations include physical property determinations and spectrometric identifications employing IR, 1H and 13C NMR, and X-ray powder analyses. The molecules in the crystal lattice are held together by van der Waals forces. Selected bond distances and angles are presented and discussed as well as synthesis and peripheral studies.
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  • 15
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    Journal of chemical crystallography 28 (1998), S. 145-147 
    ISSN: 1572-8854
    Keywords: Crystal structure ; benzimidazole ; antimicrobial activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The N-(1H-benzo[d]imidazol-2-ylmethyl)-N-(2,6-dichlorophenyl)amine, C14H11N3Cl2, M r = 292.17, crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 10.707(2), b = 9.615(2), c = 25.944(6) Å. The benzimidazole ring system is planar and makes a dihedral angle of 77.8(1)° with the phenyl ring. The structure is stabilized by an N–H···N hydrogen bond.
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  • 16
    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; praseodymium(III) carboxylate complex ; double betaine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel polymeric Pr(III) complex with a new double betaine, namely [{Pr(L1)1.5(H2O)2} n ][ClOli4]3 n ·nH2O (1) (L1 = 1,4-diazoniobicyclo[2,2,2]octane-1,4-dipropionate), has been synthesized and characterized by X-ray analysis. In the title complex, the Pr(III) atom is nine-coordinated by seven oxygen atoms from five L1 ligands and two aqua ligands. Each pair of adjacent praseodymium(III) atoms is linked by a pair of μ3 chelating and bridging carboxylate groups, thus forming an infinite metal···metal chain running parallel to the a direction, and such chains are cross-linked by flexible backbones of L1 ligands into a three-dimensional network with the perchlorate anions and lattice water molecules accommodated in the interstitial space. The title complex crystallizes in the monoclinic space group P21/n with a = 8.085(2), b = 14.316(3), c = 29.775(6) Å, β = 103.04(3)° and Z = 4.
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  • 17
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    Journal of chemical crystallography 28 (1998), S. 251-258 
    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structures of three compounds formed via ultimate nucleophilic attack of unsaturated hydrocarbon fragments are reported. Geometries of the bis(vinyl)-, mono(vinyl), and bis(ethynyl)-substituted PCU species are unexceptional. The crystal structures are dictated by the availability of intermolecular hydrogen bonding.
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  • 18
    ISSN: 1572-8854
    Keywords: Crystal structure ; tricyclodecadienone ; enaminone ; resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of (+)-(1R, 2S, 6R, 7S, 1′R)-5-(1′-phenylethylamino)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Based on the known absolute configuration (R) of the α-phenylethylamine moiety the X-ray analysis revealed the absolute configuration of the title compound. The structure was refined to R 1 = 0.0298 for 1950 reflections (with I 〉 2σ(I)). Crystal data: C18H19NO, monoclinic, space group P21, a = 6.7406(4), b = 9.959(2), c = 11.3123(8)Å, β = 102.969(5), V = 740.0(2)Å3, and Z = 2.
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  • 19
    ISSN: 1572-8854
    Keywords: Crystal structure ; tricyclodecadienone ; enaminone ; dynamic kinetic resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of (−)-(1R, 2S, 6R, 7S, 2′S)-5-(2′-hydroxymethyl-pyrrolidin-1′-yl)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Knowing the absolute configuration of the prolinol moiety (S) the X-ray diffraction study established the absolute configuration of the title compound. The structure was refined to R 1 = 0.0322 for 1237 reflections (with I 〉 2σ(I)). Crystal data: C15H19NO2, monoclinic, space group P21, a = 6.0757(4), b = 11.3473(5), c = 9.5114(7)Å, β = 104.686(6)°, V = 634.32(7)Å3, and Z = 2.
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  • 20
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    Journal of chemical crystallography 28 (1998), S. 239-241 
    ISSN: 1572-8854
    Keywords: Crystal structure ; ergosterol peroxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Ergosterol acetate, in pyridine, reacts with hydrogen peroxide and catalytic amounts of FeCl3 to afford the unusual product 5α,9α-peroxyergosta-7,22-dien-6-one-3β-ol acetate. The peroxide, in the title structure, is seen to bridge the C5 and C9 positions of the sterol backbone. Crystal data: C30H44O5, orthorhombic, P212121, a = 6.552(2), b = 11.048(8), c = 37.60(2), V = 2772(3)Å3, Z = 4.
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  • 21
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    Journal of chemical crystallography 28 (1998), S. 593-596 
    ISSN: 1572-8854
    Keywords: Crystal structure ; cage compound ; hexabenzoylhexaazaisowurtzitane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an interesting cage compound is described. Crystal data: C48H36N6O6·(CH3)2CO; monoclinic; space group: P2 1 /n; a = 14.948(3) Å, b = 15.079(3) Å, c = 19.539(4)Å, β = 93.93(3)°, V = 4394(2)Å3; and Z = 4.
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  • 22
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    Journal of chemical crystallography 29 (1999), S. 121-125 
    ISSN: 1572-8854
    Keywords: Crystal structure ; brucine ; pantolactone ; molecular complex ; chiral resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract We have determined an X-ray crystal structure, a = 12.482(1), b = 14.349(1), c = 14.342(1) Å, orthorhombic, P212121 for a molecular complex of brucine with pantolactone. The crystal structure is composed of corrugated sheets of brucine molecules containing the guest pantolactone molecules. The conformational twist of the pyrrolidine ring in brucine may probably be important in projecting the amine N2 to provide a strong and specific binding site for a chiral complexation. The pseudo-equatorial orientation of the hydroxyl group of the pantolactone anchors itself for binding via hydrogen bonding. In the crystal packing, the pantolactone molecules form helices and the brucine molecules are attached to these helices by O=H···N hydrogen bonds.
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  • 23
    ISSN: 1572-8854
    Keywords: Crystal structure ; norbornene ; stereoselective reduction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Racemicendo-5-acetyl-1,2,3,4-tetrachloro-7,7-dimethoxynorborn-2-ene was stereoselectively reduced by sodium borohydride to give only theS,S orR,R diastereomers. The crystal structure of the product displays no unusual features.
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  • 24
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    Journal of chemical crystallography 25 (1995), S. 291-294 
    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,2-di(1-adamantyl)ethene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of 2-acetoxy-1,2-di(1-adamantyl)ethanone is reported. The steric requirements of the two adamantyl groups affect the structure in three ways—a slight elongation of the central bond, a small expansion of the angles about the central bond, and a conformation in which the C(sp2)-connected adamantyl group virtually bisects the large substituents attached to the sp3 carbon.
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  • 25
    ISSN: 1572-8854
    Keywords: Crystal structure ; pinacol ; reductive dimerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The pinacol resulting from sodium promoted reductive coupling of pentacyclo[5.4.0.02,6.-03,10.05,9]undecane-8,11-dione monoethylene ketal possesses a conformation, dictated by intramolecular hydrogen bonding, that lies midway between eclipsed and staggered. The C−C and C−O distances in the pinacol unit are, respectively, longer and shorter than usual, and all parameters are as expected.
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  • 26
    ISSN: 1572-8854
    Keywords: Crystal structure ; rubidium nitroprusside ; IR ; Raman ; thermal analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Rb2[Fe(CN)5NO], crystallizes in the space group P212121, witha=5.687(1),b=15.956(2),c=12.645(3) Å, andZ=4. Anions are in equivalent C1 sites (one per asymmetric unit) and are slightly distorted octahedra (C4v ideal symmetry). TGA and DTA curves and vibrational (infrared and Raman) spectra of Rb2[Fe(CN)5NO] were obtained. Results are interpreted in view of the crystal structure of the compound and the behavior of related substances.
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  • 27
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    Journal of chemical crystallography 26 (1996), S. 281-286 
    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclopentadiene ; 2,3-dicyano-p-benzoquinone ; Diels-Alder reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diels-Alder cycloaddition of cyclopentadiene (1a) to 2,3-dicyano-p-benzoquinone (2a), when performed in methanol solvent at ambient temperature, proceeds with kinetic control to afford 1α,4α,4aβ,8aβ-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-4a,8a-dicarbonitrile (7, 77% yield). However, when this cycloaddition is performed by refluxing an equimolar solution of1a and2a in benzene for 3 h, the product of thermodynamic control, i.e., 1α,4α,4aα,8aα-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-6,7-dicarbonitrile (3a) is obtained in 64% yield. The structure of3a was confirmed by an analysis of the reduced intramolecular photocyclization product,9.
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  • 28
    ISSN: 1572-8854
    Keywords: Crystal structure ; undecen-olid ; nor-patulolide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The stereogeometry and absolute configuration of the title compound has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, P21,a=7.7976(2),b=7.8288(2),c=8.9791(4) Å, β=90.331(4)o, Z=2. The crystal structure has been solved by vector search methods and refined toR=0.042 for 1798 observed reflections.
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  • 29
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    Journal of chemical crystallography 26 (1996), S. 361-364 
    ISSN: 1572-8854
    Keywords: Crystal structure ; carboxylic acid ; phosphine oxide ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diphenylphosphinylacetic acid crystallizes in the monoclinic space groupP2l/n with unit cell dimensionsa=5.6875(7),b=17.049(4),c=13.471(2) Å, β=93.36(1)° and Z=4. The molecular packing consists of hydrogen bonded chains arising from intermolecular interactions between a carboxylic acid hydroxyl group and an oxygen of an adjacent phosphine oxide moiety.
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  • 30
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    Journal of chemical crystallography 26 (1996), S. 425-428 
    ISSN: 1572-8854
    Keywords: Crystal structure ; tetracyclo[6.3.0.04,11.05,9]undecane-2,7-dione
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    Topics: Geosciences , Physics
    Notes: Abstract The compound crystallizes in the triclinic space group, $$P\bar 1$$ , witha=6.7702(4),b=7.0180(4),c=9.1960(7) Å, α=92.457(6), β=96.150(6), γ=93.444(5)°, andZ=2. The structure contains a rather short intramolecular H...H contact of 2.26(4) Å.
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  • 31
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    Journal of chemical crystallography 28 (1998), S. 741-746 
    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated ions ; ionic hydration ; strontium arsenate ; struvites ; struvite-type structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of strontium potassium arsenate octahydrate, SrKAsO4·8H2O, has been determined by single crystal X-ray diffraction. The crystals are tetragonal, a = 7.144(1), c = 23.613(2) Å, space group I41md (No. 109), Z = 4, V = 1205.1(1) Å3, and d c = 2.258 g cm−3. All cations and anions in this compound are completely surrounded by water molecules. Sr2+ and K+ ions are each coordinated to eight water molecules arranged in an approximately square antiprism. The [Sr(H2O)8]2+ polyhedron shares one face of four water molecules with a [K(H2O)8]+ polyhedron forming O4-Sr-O4-K-O4 polyhedra. The O4-Sr-O4-K-O4 units are linked together through a pair of edge-sharing linkages of the outer water molecules, alternating along the a-axis and b-axis. The hydrated cation polyhedra appear to define the host lattice, which accommodates the AsO 4 3- ion in the interstitial space. The environment of the AsO 4 3- ion consists of 16 water molecules; each oxygen atom is the acceptor in hydrogen bonds from four water molecules. The pair distances associated with this environment may be used in investigations of the structure of hydrated 4 n- ions in solutions. Each water molecule is coordinated to one Sr and one K, and hydrogen bonded to two O atoms of two different AsO 4 3- ions. There is no hydrogen bonding between water molecules.
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  • 32
    ISSN: 1572-8854
    Keywords: Crystal structure ; bicyclononane ; triazene ; bis-triazene ; nitrile substituent ; nitro substituent ; trifluoromethyl substituent ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a series of 3,7-bis(arylazo)-1,3,5,7-tetraazabicyclo[3.3.1] nonanes (1a–d) have been determined by single crystal X-ray diffraction analysis. All four compounds have the same feature, that the tetraazabicyclononane unit assumes a cage-like structure with the aryltriazene moieties lying parallel to one another so that the aryl rings are held together by π – π stacking. Crystal data: 1a C17H18N10O4, triclinic, space group P − 1, a = 9.8899(10), b = 13.0845(13), c = 16.458(2) Å, α = 94.095(2)°, β = 107.004(2)°, γ = 111.027(2)°, V = 1863.5(3) Å3 and Z = 4; 1b, C19H18F6N8, orthorhombic, space group Pbca, a = 15.3210(8), b = 10.9512(6), c = 24.5698(13) Å, V = 4122.4(4) Å3 and Z = 8; 1c C19H18N10, monoclinic, space group P21/n a = 6.3742(6), b = 13.7343(13), c = 21.542(2)Å, β = 97.738(2)°, V = 1868.8(3) Å3, and Z = 4; 1d, C19H18N10, monoclinic, space group P21/c, a = 18.205(2), b = 17.398(2), c = 12.784(12) Å, β = 109.480(2)°, V = 3818.0(6) Å3, and Z = 8.
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  • 33
    ISSN: 1572-8854
    Keywords: Crystal structure ; centrosymmetric ; methoxybenzo [b] thiophene ; estrogen receptor ; tubulin
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    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of two methoxybenzo [b] thiophenes have been determined by three-dimensional, single-crystal X-ray diffractometry. Both 3-(3′,4′,5′-trimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene and 3-(3′,4′,5′-triethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene (hereafter referred to as I and II, respectively) crystallize in the triclinic centrosymmetric space group $$P \bar 1$$ (No. 2, C1) with two formula units per cell with a = 6.842(1) Å, b = 12.602(2) Å, c = 13.815(2) Å, α = 94.80(1)°, β = 98.27(2)°, and γ = 100.59(2)° and a = 10.600(1), b = 11.415(2), c = 12.137(2) Å, α = 94.57(1)°, β = 101.18(1)°, and γ = 110.45(1)°, respectively. The phase problems were solved by direct methods and the respective final full-matrix least-squares refinements converged to R = 0.039 and 0.068. The structures differ in the orientation of the trimethoxy and triethoxy groups of the benzoyl ligands. The molecules in the crystal lattice are held together by van der Waals forces. Selected bond distances, angles, and torsion angles are tabularized as well as reference to the synthesis of the title compounds and peripheral studies.
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  • 34
    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; erbium(III)–sodium(I) carboxylate complex ; picolinic acid N-oxide
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    Topics: Geosciences , Physics
    Notes: Abstract A new Er(III)–Na(I) coordination polymer of stoichiometry [NaEr2L5(H2O)6(NO3)](NO3)·3.5H2O (HL = picolinic acid N-oxide) has been synthesized and characterized by single-crystal X-ray analysis. Crystals are triclinic, PĪ with a = 9.823(2), b = 12.453(2), c = 20.643(4) Å; α = 98.49(3), (β = 101.40(3), γ = 108.69(3)°; V = 2284(1) Å3; Z = 2. Of the two independent eight-coordinate erbium(III) ions in this complex, one is surrounded by four bidentate chelating L ligands, and the other by one bidentate chelating L ligand, four aqua ligands and two anti-carboxylate oxygen atoms from two neighboring [ErL4] units. The sodium(I) ion is in a distorted octahedral environment, being coordinated by a unidentate nitrate anion, three aqua ligands and two anti-carboxylate oxygen atoms from two adjacent [ErL4] units. The complex is built from zigzag chains of syn-anti carboxylate-bridged erbium(III) moieties directed in the a direction, which are cross-linked pairwise by aqua-bridgeddimericsodium(I) units. The resulting composite polymeric chains are further connected by hydrogen bonds to form a three-dimensional network.
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  • 35
    ISSN: 1572-8854
    Keywords: Crystal structure ; tin porphyrin ; two-stage hydrolysis ; methanolate ; trans equivalent axial ligand
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    Topics: Geosciences , Physics
    Notes: Abstract In this work, we determine the crystal structure of dimethoxo(meso-tetra(4-methoxyphenylporphyrinato))tin(IV), Sn(tmpp)(OMe)2 (1). Experimental results indicate that the tin atom has an octahedral geometry. The geometry around the tin center has Sn(1)–O(5) = 2.020(6), Sn(1)–O(6) = 2.003(7) Å and an average Sn(1)–N = 2.10(1) Å. The two methoxo groups are unidentately coordinated to the tin(IV) atom. Two-stage hydrolysis of Sn(tmpp)(OMe)2 in CDCl3 was observed by 1H and 13C NMR spectroscopy. Compound (1) crystallizes in the space group P21/n with a = 14.7492(1), b = 19.2022(3), c = 16.0806(2) Å, β = 94.104(1)°, and Z = 4.
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  • 36
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    Journal of chemical crystallography 28 (1998), S. 475-479 
    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; gadolinium(III)-copper(II) complex ; iminodiacetic acid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel polymeric Gd2Cu3 complex of iminodiacetic acid (H2L1=NH{CH2COOH}2), namely, Gd2Cu3(L1)6, 1, has been synthesized and structurally characterized. In the title complex, the Gd3+ ion is nine-coordinated by six O atoms from three bidentate chelating carboxylate groups and three O atoms from three anti-anti bridging carboxylic groups of six L1 ligands; the Cu2+ ion is six-coordinated by four O and two N atoms from two chelating L1 ligands. Each pair of Gd(III) atoms is bridged by three L1 ligands, each of which also chelates with one copper(II) ion, thus forming a Gd2Cu3 cluster unit. Such cluster units are cross-linked by flexible L1 ligands into a three-dimensional coordination framework. The title complex crystallizes in the trigonal space group P-3c1 (No. 165) with a = b = 13.433(4), c = 14.770(6) Å; V = 2308(1) Å3; Dcalca = 1.859 g cm−3; Z = 2.
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  • 37
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    Journal of chemical crystallography 29 (1999), S. 15-18 
    ISSN: 1572-8854
    Keywords: Crystal structure ; dimer ; triazole
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    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic space group, P21/n; a = 9.0024(5), b = 5.8135(3), c = 15.2232(8) Å, β = 91.153(4)° Z = 4; and R = 0.050 based on 853 observed, unique reflections. The structure consists of two fused five-membered triazole rings, oriented relative to each other at 152°.
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  • 38
    ISSN: 1572-8854
    Keywords: Crystal structure ; biphenyl ; mutual orientation ; strong H-bonds
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    Notes: Abstract 5,5′-Di t-butyl-2,2′-biphenyldiol (I), C20H26O2, crystallizes in the orthorhombic space group P212121 with a = 18.243(2), b = 9.947(2), c = 9.685(3) Å, and Z = 4; 5,5′-dimethyl-2,2′-biphenyldiol (II), C14H14O2, crystallizes in the monoclinic space group P21/c with a = 9.959(2), b = 7.932(3), c = 15.392(2) Å, β = 105.43(2)°, and Z = 4. The aromatic rings are tilted by 52.7(1) and 43.8(1)° to each other in compounds (I) and (II), respectively. Strong intra- and inter-molecular H-bonds connect the molecules in the crystals.
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  • 39
    ISSN: 1572-8854
    Keywords: Crystal structure ; indium complexes ; isothiocyanate complexes ; octahedral coordination
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The reaction of a 1:10 molar ratio between indium chloride and tetra-n-butylammonium thiocyanate in ethanol affords the complex [(n-C4H9)4N]3[In(NCS)6] (1), the structure of which has been established by X-ray diffraction. This compound crystallizes in the cubic space group Pa3¯ with eight formula units in the unit cell. The formula unit consists of three separate cationic tetra-n-butylammonium groups and an independent hexakisisothiocyanatoindium anionic group. The six near linear thiocyanate ligands coordinate octahedrally through the nitrogen atom to the indium metal center. The coordination of the n-butyl groups to the ammonium-nitrogen atom is tetrahedral. The complex has also been characterized by IR, 1H and 13C NMR, physical properties, and X-ray powder analysis.
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  • 40
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    Journal of chemical crystallography 29 (1999), S. 145-156 
    ISSN: 1572-8854
    Keywords: Crystal structure ; bicycloundecane ; triazene ; bis-triazene ; nitro substituent ; carboalkoxy substituent ; π–π stacking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a series of 3,8-di[-2-aryl-1-azenyl]-1,3,6,8-tetraazabicyclo[4.4.1]undecanes (1–5) have been determined by single crystal X-ray diffraction analysis. In all five compounds, the tetraazabicycloundecane portion of the molecule assumes a cage-like, folded structure with the aryltriazene moieties aligned approximately parallel; the structure is held in the folded configuration by either intramolecular or intermolecular π–π stacking forces. Crystal data: 1 C19H22N10O4, monoclinic space group P21/c, a = 10.1846(7), b = 9.9556(7), c = 20.819(2) Å, β = 98.725(1)°, V = 2086.5 (3) Å3, Z = 4; 2 C23H28N8O4, triclinic, space group Pī, a = 6.7064(7), b = 12.9662(14), c = 14.054(2) Å, α = 94.796(2), β = 91.621(2), γ = 104.836(2)°, V = 1175.7(2) Å3, Z = 2; 3 C19H22N10O4, monoclinic, space group P21/c, a = 14.237(2), b = 13.520(2), c = 11.5805(12) Å, β = 113.514(2)°, V = 2044.0(4) Å3, Z = 4; 4 C21H22N10, monoclinic, space group C2/c, a = 54.247(3), b = 11.5531(7), c = 12.9670(7) Å, β = 95.710(1)°, V = 8086.4(8) Å3, Z = 16; 5 C25H32N8 04, monoclinic, space group P21/c, a = 10.2908(7), b = 16.5687(12), c = 15.1662(10) Å, β = 94,188(1)°, V = 2579.0(3) Å3, Z = 4.
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  • 41
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    Journal of chemical crystallography 29 (1999), S. 351-354 
    ISSN: 1572-8854
    Keywords: Crystal structure ; dibromotriblattene
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    Topics: Geosciences , Physics
    Notes: Abstract Reaction of 4-bromopentacyclo[7.3.0.02,7.03,11.06,10]dodec-11-ene (1) with Br2—CCl4 afforded 4,4,5-tribromopentacyclo[7.3.0.02,7.03,11.06,10]dodecane (2) in 89–94% yield. Subsequent treatment of 2 with KOt-Bu-t-BuOH resulted in competitive elimination of the elements of HBr and of Br2 with concomitant formation of 4,5-dibromopentacyclo[7.3.0.02,7.03,11.06,10]dodec-11-ene (3, 76%) and 1 (17%), respectively. The structure of 3 was established unequivocally via application of X-ray crystallographic methods. Crystal data for 3: monoclinic, C2/c, a = 9.895(1), b = 9.0963(7), c = 12.471(1) Å, β = 106.875(8)°, z = 4.
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  • 42
    ISSN: 1572-8854
    Keywords: Crystal structure ; AM1 ; x-ray diffraction ; dihydropiridines
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    Notes: Abstract The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R1 = 0.0470 for 2665 reflections (with I 〉 2σ(I)). Crystal data: C15H13C12NO3, monoclinic,space group P21/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Å, V = 1512.9(19) Å3, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The Cl atom attached to the phenyl group has two possible orientations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecules in the crystal are held together by means of intermolecular hydrogen bonds of the type N=H...O and by C=H...O interactions.
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  • 43
    ISSN: 1572-8854
    Keywords: Crystal structure ; manganese(IV) cluster ; adamantane-shaped complex ; tetranuclear complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A tetranuclear manganese (IV) complex, [L4Mn4O6](ClO4)4·2H2O (1), with 1,4,7-triazacyclononane (L) as the capping ligands, has been synthesized and characterized by X-ray diffraction; monoclinic, space group P21/n with a = 21.335(6) Å, b = 11.387(3) Å, c = 21.788 (6) Å, β = 111.410 (6)°, V = 4928 (2) Å, Z = 4. Each manganese atom has a distorted octahedral environment comprised of three facially coordinated amine nitrogen atoms and three oxygen atoms, and the cation is an idealized tetrahedron. The Mn4O6 4+ cation corresponds to an adamantane skeleton.
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  • 44
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    Journal of chemical crystallography 25 (1995), S. 747-750 
    ISSN: 1572-8854
    Keywords: Crystal structure ; trishomocubanone
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    Topics: Geosciences , Physics
    Notes: Abstract The structure of a bis(benzyloxy)trishomocubanone with molecular C2 symmetry reveals that substitution of benzyloxy groups has little effect on the trishomocubane cage.
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  • 45
    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,3-oxazoline-2-thione ; resonance structures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound C13H13NO3S2 crystallizes in the triclinic space group $$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths.
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  • 46
    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecan-8-one ; pentacycloundecane-8,11-dione
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    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of an asymmetric pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8,11-dione derivative is reported, in which Me3SiCN has been added across one of the keto groups. The cage structure demonstrates the expected effects of this addition.
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  • 47
    ISSN: 1572-8854
    Keywords: Crystal structure ; diyne ; oxidative dimerization
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    Topics: Geosciences , Physics
    Notes: Abstract The structure consists of two acetyl-substituted PCU cages linked by a diyne fragment. The conformation about the linker is midway between staggered and eclipsed, and the acetyl groups are somewhat distorted due to the proximity to the bulky cage units.
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  • 48
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    Journal of chemical crystallography 26 (1996), S. 695-699 
    ISSN: 1572-8854
    Keywords: Crystal structure ; 2,2'-bi-1H-imidazole ; cadmium chloride
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    Topics: Geosciences , Physics
    Notes: Abstract The reaction between cadmium(II) chloride and 2,2'-bi-1H-imidazole (H2biim) in an acidic solution affords [Cd(H3biim)2Cl4] (H3biim=2-(2-1H-imidazolyl)-1H-imidazolium) in 63% yield. The compound crystallizes in the triclinic space groupP1, wherea=8.072(2),b=8.100(2),c=8.593(2) Å, α=75.89(2), β=62.94(2), γ=63.29(1)°,V=446.4(2) Å3, andZ=1. The central Cd atom exhibits an octahedral geometry composed of a Cl4N2 core. The Cd-N bond distance is 2.392(2) Å. Cd−Cl distances are 2.5919(9) and 2.671(1) Å.
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  • 49
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    Journal of chemical crystallography 26 (1996), S. 801-806 
    ISSN: 1572-8854
    Keywords: Crystal structure ; centrosymmetric ; methoxybenzo[b]thiophene ; estrogen receptor ; tubulin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of two methoxybenzo[b]thiophenes have been determined by three-dimensional, single-crystal X-ray diffractometry. Both 3-(4′-hydroxy-3′, 5′-dimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene and 3-(2′,6′-dimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene (hereafter referred to asI andII, respectively) crystallize in the monoclinic centrosymmetric space groupP21/n (No. 14, C 2h 5 ) with four formula units-per cell witha=6.866(1),b=28.638(2),c=11.830(2) Å, and β=105.52(1)° anda=9.328(1),b=7.977(1),c=29.650(4) Å, and β=97.87(1)°, respectively. The phase problems were solved by direct methods and the respective final full-matrix least-squares refinements converged toR=0.046 and 0.031. The structures differ in the positioning of the dimethoxy groups of the benzoyl ligands and the addition of a hydroxyl group inI. The molecules in the crystal lattice are held together by van der Waals forces plus the addition of hydrogen bonding in compoundI. Selected bond distances and angles and torsion angles are tabularized.
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  • 50
    ISSN: 1572-8854
    Keywords: Crystal structure ; hexacyclopentadeca-5,7-diene-3,10-dione
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    Topics: Geosciences , Physics
    Notes: Abstract Reaction between vinylmagnesium bromide and the cage dione leads to attack of only one equivalent of Grignard and intramolecular nucleophilic attack on the second ketone. The product compound crystallizes in the monoclinic space group, P21/a, witha=9.509(1),b=11.071(2),c=12.492(4) Å, β=104.32(2)°, andZ=4.
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  • 51
    ISSN: 1572-8854
    Keywords: Crystal structure ; receptor ; clip shaped molecule
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a clip containing molecule is described. The structure was solved by vector search methods and refined by least squares methods toR l=0.0768 [I〉2σ(I)]. Crystal data: C40H30N4O2·HCCl3, triclinic, space group $$P\bar 1$$ ,a=9.302(2),b=12.981(2),c=15.765(2)Å, α=65.91(2)°, β=76.40(2)°, γ=80.15(1)°,V=1682.9(4)Å3, Z=2.
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  • 52
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    Journal of chemical crystallography 26 (1996), S. 639-642 
    ISSN: 1572-8854
    Keywords: Crystal structure ; chiral auxiliaries
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    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a new azetidine-2-carboxylic amide derivative is described. The structure was solved by direct methods and refined by least squares methods toR1=0.0393 for 4264 reflections (withI〉2σ(I)) The structure consists of two independent molecules which are chemically the same with slight differences in geometry. Crystal data: C17H24N2O, monoclinic, space groupP21,a=8.3782(4),b=20.0342(13),c=9.7769(8) Å, β=109.687(6)°,V=1545.1(2)Å3,Z=4.
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  • 53
    ISSN: 1572-8854
    Keywords: Crystal structure ; triazene ; bis-triazene ; nitrile substituent ; methoxy substituent ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 1,2-bis-{1-(2-cyanophenyl)-3-methyltriazen-3-yl-}ethane (1) and 1,2-bis-{1-(2-methoxyphenyl)-3-methyltriazen-3-yl-}ethane (2) have been determined by single crystal X-ray diffraction analysis. Bis-triazene (1) exists as the “staggered” conformation in the solid state, with an anti-anti configuration around the N2–N3 bond of the triazene units, whereas 2 assumes a “gauche” conformation with the syn-syn configuration in the triazene units. Crystal data: 1 C18H18N8, triclinic, space group P −1, a = 6.108(2), b = 8.118(3), c = 9.600(4)Å, α = 101.37(7)°, β = 96.47(7)°, γ = 102.71(5)°, V = 449.1(3)Å3, Z = 2; 2 C18H24N6O2, monoclinic, space group P 21/n, a = 13.119(5), b = 7.745(2), c = 19.201(2)Å, β = 96.47(7)°, V = 1910.3(9)Å3, Z = 4.
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    Journal of chemical crystallography 28 (1998), S. 39-46 
    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid ; 3,4,5,6-tetracarboxyacridine-1,8-disulfonate ; paraquat ; hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two hydrated salts of 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid, H2L, have been characterized by single-crystal X-ray analysis. Compound 1, Na2L·9 $$ - \frac{1}{2}$$ H2O, crystallizes in the monoclinic space group C2/c with a = 42.005(1), b = 6.838(1), c = 23.807 (1) Å, β = 122.71 (1)°, and Z = 8. Compound 2, (paraquat)L·2H2O, belongs to the triclinic space group $${P\bar 1}$$ with a = 9.940(1), b = 11.543(1), c = 14.033(1) Å, α = 105.45(1), β = 95.82(1), γ = 100.14(1)° and and Z = 2. All four carboxyl groups in the 3,4,5,6-tetracarboxyacridine-1,8-disulfonate dianion L2− are un-ionized. In 1 the distorted octahedrally coordinated sodium cations, the anions, and the lattice water molecules are joined together by hydrogen bonds to generate a three-dimensional network. In the crystal structure of 2, a host framework composed of L2− ions and water molecules accommodate the paraquat dications within two channel systems running parallel to the a and b axes.
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  • 55
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    Journal of chemical crystallography 28 (1998), S. 259-266 
    ISSN: 1572-8854
    Keywords: Crystal structure ; heptacyclotetradecane ; hexacyclotetradecane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystal structures of four dibromomethylene-functionalized hexa- and heptacyclotetradecane cages are reported. 7-(Dibromomethylene)heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane (3): orthorhombic, Pnma, a = 14.744(1), b = 11.237(1), c = 7.4625(7) Å Z = 4; R = 0.0531 for 504 observed reflections. 7,12-Bis(dibromomethylene)heptacyclo[6.6.0.02,6.03,13-04,11 .05,9.010,14]tetradecane (4): monoclinic, I2/a, a = 11.257(1), b = 9.5844(8), c = 13.884(2) Å, β = 92.254(8)° Z = 4; R = 0.0413 for 663 observed reflections. 10,14-bis(dibromomethylene)hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane (6): monoclinic, P21/n, a = 8.118(1), b = 15.273(4), c = 12.826(3) Å, β = 104.20(1)° Z = 4; R = 0.0384 for 1392 observed reflections. 14-(dibromomethylene)hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecan-10-one (7): monoclinic, P21/n, a = 8.2879(7), b = 15.273(1), c = 10.0565(9) Å, β = 92.271(8)° Z = 4; R = 0.0320 for 1402 observed reflections. The functional groups lead to slight shortening of bond lengths.
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  • 56
    ISSN: 1572-8854
    Keywords: Crystal structure ; samarium(III) complexes ; iron(III) complexes ; cyanide-bridges ; dinuclear complexes
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    Topics: Geosciences , Physics
    Notes: Abstract A new complex, [Sm(DMF)4(H2O)4Fe(CN)6]·H2O (DMF = N, N-dimethylformamide), has been synthesized and characterized by X-ray single crystal structure and thermogravimetric analyses. The complex crystallizes in the P21/n space group, with lattice parameters a = 17.583(4) Å, b = 8.870(2) Å, c = 19.845(6) Å, β = 95.98(3)°, V = 3078(1) Å3, D x = 1.679 Mg m−3, D m = 1.65(1) Mg m−3, Z = 4. The molecular structure shows that a cyano-bridged bimetallic structure is obtained. The Sm atom is coordinated by eight oxygen atoms of four water molecules and four DMF molecules and one nitrogen atom of the bridging cyanide ligand. The iron atom assumes approximately an octahedral environment surrounded by six CN ligands. The hydrate water molecule is hydrogen-bonded to one of the O atoms bound to Sm. Each terminal CN ligand of the Fe(CN) 6 3− entity is hydrogen-bonded to some O atoms of water molecules. An infrared spectrum is also reported.
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  • 57
    ISSN: 1572-8854
    Keywords: Crystal structure ; complexes ; pteridine ; lumazine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In aqueous hydrobromic medium, Na[AuCl4] reacts with 1,3-dimethyllumazine (1,3-dimethyl-pteridine-2,4(1H,3H)-dione, DLM) or 1,3,6,7-tetramethyllumazine (DLMD) to give three adducts with simplified formulas Na[AuBr4](DLMD), Na[AuBr4](DLM), and Na[AuBr4](DLM)2. These compounds have been characterized by means of analytical techniques, and IR and NMR spectroscopies. Single-crystal x-ray diffraction studies have been made on the Na[AuBr4](DLM)2 compound. The crystals belong to the orthorhombic Pbca space group, with a = 15.249(1), b = 15.238(2), c = 21.563(2) Å, Z = 8, and R = 0.053. The structure consists of planar [AuBr4]− anions and Na+ cations weakly linked to two crystallographically independent DLM molecules. The Na+ cation interacts weakly with four oxygen and one nitrogen atoms from four different pteridine molecules, its environment may be described as a very distorted square pyramid.
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    Journal of chemical crystallography 28 (1998), S. 649-651 
    ISSN: 1572-8854
    Keywords: Crystal structure ; aluminum ; hydride ; complex ; quinuclidine
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    Topics: Geosciences , Physics
    Notes: Abstract Reaction of AlH3[N(CH2CH2)3CH] with hexamethyltrisiloxane, (OSiMe2)3, gives rise to the bis-quinuclidine complex AlH3[N(CH2CH2)3CH]2, which has been characterized by 1H and 13C NMR spectroscopy and X-ray crystallography. The molecular structure of AlH3[N(CH2CH2)3CH]2 consists of a trigonal bipyramidal aluminum with axial coordination of the quinuclidine ligands. Crystal data: orthorhombic, space group Pbcn, a = 10.6895(9), b = 12.266(1), c = 12.3794(9) Å, V = 1623.2(2) Å3, and Z = 4.
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  • 59
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    Journal of chemical crystallography 29 (1999), S. 323-327 
    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclohexaphosphate ; hydrate
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    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and crystal structure of a novel hydrate of lithium cyclohexaphosphate are reported. Li6P6O18·10H2O crystallizes in the space group C2/c with a = 15.113(5), b = 12.006(2), c = 15.892(2) Å, β = 122.85(2)°, and Z = 4. The structure consists of P6O18 ring layers stacked along the c direction in between which are located the lithiumions and water molecules. Two LiO4 tetrahedra share common edges with LiO5 pseudosquare pyramids to form two independant Li3O9 units. About 50% of the water molecules have fractional occupancy rates and form fragments of molecules. A linear relationship is established between the relative cell volume V/Z and the hydration degree, n, for all the known hydrates: Li6P6O18·nH2O.
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  • 60
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    Journal of chemical crystallography 29 (1999), S. 347-349 
    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecane ; triple bonds
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    Topics: Geosciences , Physics
    Notes: Abstract Intramolecular dehydration of a cage-diol results in the title compound. This crystallizes in the monoclinic space group P21/c; a = 8.6403(8), b = 9.5698(7), c = 14.062(1) Å β = 107.47(7)° and Z = 4.
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  • 61
    ISSN: 1572-8854
    Keywords: Crystal structure ; complexes ; cobalt ; benzoylhydrazone
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    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of bis-(6-amino-5-formyl-1,3-dimethyluracilato benzoylhydrazone)cobalt(II) dimethylformamide solvate is described. This compound crystallizes in the triclinic system, space group P1¯, Z = 2 with a = 9.7368(8), b = 12.346(1), c = 17.184(1) Å, α = 78.372(6), β = 74.585(6), γ = 71.113(5)°, and V = 1869.0(3) Å3. The coordination polyhedron around the metal ion displays a slightly flattened M(NNO)2 octahedral shape. Both ligands bind in a trident fashion through the benzoylic oxygen atom, the hydrazone nitrogen atom closer to the uracil ring, and the deprotonated nitrogen atom of the amino group. The two ligands exhibit quite different conformations: one of them is almost planar, whereas the other is severely twisted.
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  • 62
    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrogen bonds ; 1H and 13C NMR ; FTIR
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    Notes: Abstract A new pyridine containing compound, 4,4′-bis(4-pyridylethyl)biphenyl 1, was synthesized and its structure was determined by X-ray crystallography. Two kinds of two-dimensional networks linked by hydrogen bonds were obtained with different crystal solvents: 1·2H2O, monoclinic, space group P21/n with a = 8.3280(10), b = 5.5990(10), c = 24.054(4) Å, β = 98.79(2)°, V = 1108.4(3) Å3, Z = 2, Dc = 1.200 g cm−3, R1 = 0.0558; 1·CH3OH·2H2O, triclinic, space group P-1 with a = 8.3310(10), b = 12.861(2), c = 13.111(2) Å, α = 64.110(10), β = 75.000(10), γ = 83.750(10)°, V = 1220.7(3) Å3, Z = 2, Dc = 1.177 g cm−3, R1 = 0.0529. It is interesting that in the hydrate the host molecule of 1 contains an essentially flat biphenyl section, while in the methanol complex the host molecule of 1 contains a substantial twist in the center of the biphenyl section. The compounds were also characterized by NMR and FTIR spectroscopies. The 1H and 13C NMR assignments for 1 were carried out by 2D NMR spectral measurements in acetonitrile-d 3.
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  • 63
    ISSN: 1572-8854
    Keywords: Crystal structure ; poly(pyrazolyl)borate ligands ; zinc(II)
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    Topics: Geosciences , Physics
    Notes: Abstract [HB(3,4,5-Me3pz)3]2Zn (1) and [H2B(3,4,5-Me3pz)2]Zn(μ-3,4,5-Me3pz)2Zn[H2B(3,4,5-Me3pz)2] (2) are present in equal amounts in a crystal in the triclinic space group, P-1 with a = 11.5924(11) Å, b = 12.7799(12) Å, c = 15.7317(14) Å α = 107.905(2)° β = 96.796(2)°, γ = 105.786(2)°, and Z = 1. The structure of 1 is a trigonally distorted octahedron and is very similar to the structure of [HB(3,5-Me2pz)3]2Zn showing that the introduction of the third methyl group on the pyrazolyl ring does not impact on structure. [H2B(pz)2]2Zn (3) is orthorhombic, Pca2(1) with a = 10.1473(3) Å, b = 11.1117(2) Å, c = 14.1831(5) Å, α = β = γ = 90° and Z = 4. The zinc(II) centers in both 2 and 3 are similar and have pseudotetrahedral structures.
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    Journal of chemical crystallography 30 (2000), S. 335-338 
    ISSN: 1572-8854
    Keywords: Crystal structure ; cobalt(II) complex ; tetraaza macrocycle ; 2-pyridylmethyl pendant arms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex [Co(L)]Cl2·10H2O (1) (L = 2,13,-bis(2-pyridylmethyl)-3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane) has been synthesized and structurally characterized. Compound 1 crystallizes in the triclinic system, space group P-1 with a = 9.731(2) Å, b = 9.789(2) Å, c = 11.998(1) Å, α = 66.66(1)°, β = 76.95(1)°, γ = 87.99(2)°, V = 1020.4(3) Å3, and Z = 1. The crystal structure of 1 shows that the complex is centrosymmetric and the cobalt(II) ion has a slightly distorted octahedral geometry with four nitrogen atoms of the macrocycle and two nitrogen atoms of the pendent arms at the axial positions. Cyclic voltammetry for 1 undergoes reversible one-electron oxidation to the Co(III) and irreversible one-electron reduction to the Co(I).
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    Journal of chemical crystallography 30 (2000), S. 459-462 
    ISSN: 1572-8854
    Keywords: Crystal structure ; chemical synthesis ; 2,3-dihydronaphto[2,3-b] [1,5) dioxepin
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    Topics: Geosciences , Physics
    Notes: Abstract The X-ray single crystal structure of C13H12O2 compound was determined. It crystallizes in the orthorombic space group P212121 with a = 7.8847(7), b = 9.639(1), c = 13.432(2) Å, Z = 4 and V = 1020.8(3) Å3. The final R converged to 0.037 for 1763 independent reflexions. The title compound forms layers parallel to (1 0 0) planes and the three dimensional cohesion of the crystal is assumed by Van der Waals interactions. The molecule consists of two six-membered rings (A and B) and a seven-membered ring (C). A and B rings are planar, whereas the C ring has a chair conformation
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  • 66
    ISSN: 1572-9729
    Keywords: natural attenuation ; biodegradation ; hydrocarbon ; groundwater ; BTEX ; MTBE ; site characterization ; fate and transport
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Energy, Environment Protection, Nuclear Power Engineering , Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract After eighteen months of active remediation at a JP-4 jet-fuel spill, aresidual of unremediated hydrocarbon remained. Further site characterizationwas conducted to evaluate the contribution of natural attenuation to controlexposure to hazards associated with the residual contamination in thesubsurface. Activities included the detailed characterization ofground-water flow through the spill; the distribution of fuel contaminantsin groundwater; and the analysis of soluble electron acceptors moving intothe spill from upgradient. These activities allowed a rigorous evaluation ofthe transport of contaminants from the spill to the receptor of groundwater,the Pasquotank River. The transport of dissolved contaminants of concern,that is benzene, toluene, ethyl benzene, xylene isomers (BTEX) andmethyl-tertiary-butyl ether (MTBE), into the river from the source area wascontrolled by equilibrium dissolution from the fuel spill to the adjacentgroundwater, diffusion in groundwater from the spill to permeable layers inthe aquifer, and advective transport in the permeable layers. The estimatedyearly loading of BTEX compounds and MTBE into the receptor was trivial evenwithout considering biological degradation. The biodegradation ofhydrocarbon dissolved in groundwater through aerobic respiration,denitrification, sulfate reduction, and iron reduction was estimated fromchanges in ground-water chemistry along the flow path. The concentrations oftarget components in permanent monitoring wells continue to decline overtime. Long term monitoring will ensure that the plume is under control, andno further active remediation is required.
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  • 67
    ISSN: 1432-0495
    Keywords: Keywords contamination ; groundwater ; lindane ; waste disposal
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract  A serious problem in Spain is presented, where the water and soil were contaminated by lindane produced by the chemical industry, at a time when environmental legislation was limited, and the hydrogeological characterization of the low permeability materials was insufficient. The waste-disposal sites where the lindane accumulated lacked suitable sealing and also had notable filtration. The non-existence of a safe waste-disposal site, and the economic and social problems of transporting lindane residues forced the alternative proposal of confining these residues in situ (Government of Aragón, 1995, 1996). Once the surface sealing was carried out, the problem centred on the site's underground confinement. The purpose of this publication is to present the particular hydrogeological behaviour of materials, which were initially considered impermeable because of the presence of very consolidated sandstone beddings and the vertical disposition of the strata, and so allowed the lindane to escape through the groundwater. In addition, this publication describes the procedures carried out in order to achieve effective underground confinement at the waste-disposal site.
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  • 68
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    Physics and chemistry of minerals 26 (1999), S. 546-553 
    ISSN: 1432-2021
    Keywords: Key words Malayaite ; Infrared spectroscopy ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Powder infrared spectroscopy and X-ray diffraction techniques on single crystals were used to study the thermal behaviour of malayaite, CaSnSiO5. Infrared spectra show a discontinuity in the temperature evolution of phonon frequencies and absorbance near 500 K. However, crystal structure data collected at 300, 450, 550, 670, and 750 K show no evidence of a symmetry-breaking phase transition and no split positions. The most obvious change with heating is a tumbling motion of the SnO6 octahedra and an increase of the anisotropic displacement factors of Ca. The thermal evolution of the mean-square vibrational amplitude of the Ca atom shows a pronounced change in slope near 500 K. The evidence suggests that the 500 K anomaly in malayaite is more similar in character to the 825 K (β-γ) transition as opposed to the 496 K (α-β) transition in synthetic titanite.
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  • 69
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    Physics and chemistry of minerals 27 (2000), S. 467-473 
    ISSN: 1432-2021
    Keywords: Key words Witherite ; High pressure ; Aragonite ; Crystal structure
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    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Natural witherite (Ba0.99Sr0.01CO3) has been studied by single-crystal X-ray diffraction in the diamond anvil cell at eight pressures up to 8 GPa. At ambient pressure, cell dimensions are a = 5.3164(12) Å, b = 8.8921(19) Å, c = 6.4279(16) Å, and the structure was refined in space group Pmcn to R(F) = 0.020 from 2972 intensity data. The unit cell and atom position parameters for the orthorhombic cell were refined at pressures of 1.2, 2.0, 2.9, 3.9, 4.6, 5.5, 6.2, and 7.0 GPa. The volume-pressure data are used to calculate equation of state parameters K T0 = 50.4(12) GPa and K′ = 1.9(4). At approximately 7.2 GPa, a first-order transformation to space group P3¯1c was observed. Cell dimensions of the high-pressure phase at 7.2 GPa are a = 5.258(6) Å, c = 5.64(1) Å. The high pressure structure was determined and refined to R(F) = 0.06 using 83 intensity data, of which 15 were unique. This high-pressure phase appears to be more compressible than the orthorhombic phase with an estimated initial bulk modulus (K 7.2GPa) of 10 GPa.
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    Physics and chemistry of minerals 24 (1997), S. 463-476 
    ISSN: 1432-2021
    Keywords: Key words Cu2+-beearing orthopyroxene ; Orthopyroxene ; Crystal structure ; Jahn-Teller effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Cu-bearing pyroxene, Mg(Cu.56,Mg.44)Si2O6, has been synthesized by a flux method and crystal structure refinement has been performed by single crystal X-ray diffraction. It is found that the crystal structure is orthorhombic (space group Pbca) with unit cell dimensions of a=18.221(4), b=8.890(1), c=5.2260(7)Å and the cell volume of 846.5( )3Å3. In the M2-site one of the M-O bonds(M-O3B) is extremely expanded from 2.444(2) in enstatite to 2.732(2), thus the coordination polyhedron around M2-site is regarded as square pyramidal rather than square planar or octahedral. It is also found that the M1-site in the pyroxene structure is occupied almost exclusively by Mg, while the M2-site is almost evenly occupied by Mg and Cu. The observed extreme site preference shown by Cu2+ is unusual among the divalent cations with similar ionic sizes.
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    Aquatic geochemistry 4 (1998), S. 253-272 
    ISSN: 1573-1421
    Keywords: Inorganic tracers ; dilution factor ; leachate attenuation ; redox zones ; groundwater
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Groundwater downgradient from Trandum municipallandfill was investigated in summer 1996, with a viewto assessing the distribution of redox-sensitivespecies. The water table at Trandum is 10–26 metersbelow the surface. Monitoring well filters have beeninstalled at depths of up to 15 m below water table,covering an area of 400 m by 200 m. Groundwaterinfluenced by the landfill seems to be confined tothis area. Pristine groundwater has a chemicalsignature indicative of calcite and pyrite weathering.Groundwater influenced by leachate from the landfillexhibits an excess of alkalinity relative to calcium,which is likely to be derived from degradation oforganic matter in the landfill. Groundwaterimmediately below and downstream of the landfillcontains elevated concentrations of Fe and Mn, largelymobilized under reducing conditions from the aquifermatrix and reflected in depleted HNO3-extractable Feand Mn in sediment samples from the same area.Groundwater samples allow the tentative identificationof redox zones based on oxidized and reduced forms ofFe, Mn, N and S. A methanogenic zone is notobserved.
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  • 72
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    Aquatic geochemistry 2 (1996), S. 345-358 
    ISSN: 1573-1421
    Keywords: bentonite ; groundwater ; uranium ; neptunium ; PHREEQE ; speciation ; geochemical modelling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract According to the present concept for final storage of spent nuclear fuel in Sweden, the spent fuel, encapsulated in copper or copper/steel canisters, will be placed in tunnels in a deep rock formation. The canisters will be surrounded by compacted bentonite clay acting as a buffer material. In connection with a safety analysis of such a storage facility, the total solubility of certain elements (e.g., uranium) as well as the transport properties (e.g., retardation due to sorption on mineral surfaces) of the long-lived radionuclides released from the canister have to be predicted or measured. The chemical conditions, governing the solubility and speciation of trace elements encountered in and around the repository depend on interactions between the ground water and the engineering materials in the repository and a production of oxidants due to radiolysis in the spent fuel. In the present study the speciation and solubility of uranium and neptunium in a bentonite-ground water system and in ground waters with compositions measured at a site at äspö, SE Sweden, have been calculated. The calculations have been carried out using a recent version of the geochemical computer code PHREEQE and the database HATCHES 5.0. Predictions of the uranium and neptunium concentrations in the ground water in the vicinity of a damaged high level waste repository have also been performed. The uranium concentration in the water in the bentonite barrier is predicted to be of the same order of magnitude or lower than that found in some granitic ground waters. For neptunium the calculations are uncertain due to the small amount of experimentally determined thermodynamic data and few verifications under the conditions (pH - Eh - carbonate concentration) considered. The predicted concentrations (ca 10−12 m, corresponds to ca 0.006 Bq/l) may be regarded as high, considering the high toxicity of neptunium and its long half-life.
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    Computational geosciences 1 (1997), S. 317-331 
    ISSN: 1573-1499
    Keywords: well ; hydraulic parameters ; groundwater ; drawdown ; inflow into the well
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Computer Science
    Notes: Abstract A general model for time‐dependent saturated–unsaturated waterflow caused by a single well with a given radius is presented. The storage capacity of the well tube is taken into account. The inflow into the well (with drainage) is modeled using the Signorini boundary condition. The nonconforming mixed finite element method on a multilevel adaptive grid is used for the solution of the radial symmetric, time dependent problem. Finally, van Genuchten parameters of an aquifer are determined from field measurements by inverse computations.
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  • 74
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    Computational geosciences 2 (1998), S. 125-149 
    ISSN: 1573-1499
    Keywords: brine transport ; Von Mises transformation ; similarity transformation ; groundwater ; 35K65 ; 58G11 ; 76S05
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Computer Science
    Notes: Abstract In this paper we use a Von Mises transformation to study brine transport in porous media. The model involves mass balance equations for fluid and salt, Darcy's law and an equation of state, relating the salt mass fraction to the fluid density. Application of the Von Mises transformation recasts the model equations into a single nonlinear diffusion equation. A further reduction is possible if the problem admits similarity. This yields a formulation in terms of a boundary value problem for an ordinary differential equation which can be treated by semi‐analytical means. Three specific similarity problems are considered in detail: (i) one‐dimensional, stable displacement of fresh water and brine in a porous column, (ii) flow of fresh water along the surface of a salt rock, (iii) mixing of parallel layers of brine and fresh water.
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  • 75
    ISSN: 1573-2932
    Keywords: acidification ; buffering ; groundwater ; monitoring ; precipitation ; seasalt ; soil ; soilwater ; throughfall
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Chemical time trends for precipitation, throughfall, and soilwater (1986–1992), and groundwater (1980–1993) at Birkenes, southern Norway, are compared to gain insights into possible causes for the recent increase in groundwater acidification there. Precipitation and throughfall trends do not show evidence for an increase in anthropogenic acids (e.g. sulphate), but seasalt deposition (e.g. chloride) has been marginally greater in 1990–1992 than in most previous years on record. Soilwater composition partly indicates increasing acidification in recent years (pH, Al and ANC), but hardness and sulphate content are decreasing. Soilwater ANC became negative in 1989, revealing a lasting deficit in its potential to buffer acidity. Groundwater shows clear signs of intensifying acidification (pH, Al, ANC, hardness and sulphate), and this may result partly from climatic conditions (mild winters, ‘seasalt episodes’) and partly from the deterioration of an acid buffering system within the soil cover. Acidification via sulphate deposition certainly is not a direct cause. The declining hardness of soilwater suggests that the ion-exchange buffer in the soil may have ceased to function properly. The necessity for obtaining long-term time-series of water chemistry is underscored by this study.
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  • 76
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    Water, air & soil pollution 92 (1996), S. 421-450 
    ISSN: 1573-2932
    Keywords: forest edge ; forest gaps ; beech ; scavenging ; groundwater ; nitrate leaching
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Twenty one pore water chemistry profiles were obtained for a range of inorganic solutes from the Chalk unsaturated zone in or adjacent to Black Wood, a 2.4 kM2 mature beech wood in southern England. The depth sampled was normally 10 m, but some boreholes were shallower and one was deeper (30 m). Towards the centre of the wood, average pore water concentrations were: Cl (17–25 mg l-1), SO4 (20–40 mg l-1) and NO3-N (5–10 mg 1-1). In small clearings within the wood, concentrations of Cl (12–20 mg l-1) and SO4 (27–36 mg 1-1) were somewhat lower but the average concentration of nitrate-N was higher (16 mg 1-1). Pore water chloride and nitrate concentrations under a small area of ash were lower than under the beech. There was a significant increase in the concentration of a number of solutes, especially Cl, Na, Mg and SO4, close to the exposed western edge of Black Wood. This ‘edge effect’ decreased exponentially with a half distance of about 9 m. The effect was less consistent at the more sheltered eastern edge. Average pore water concentrations of up to 310 mg 1-1 Cl and 312 mg 1-1 SO4 were found at the western edge. Paradoxically, close to the western edge pore water nitrate concentrations were often very low, frequently less than 1 mg 1-1 NO3-N. Using the parameters derived from a simple exponential model of the Black Wood data, calculations suggested that the edge effect would lead to significantly enhanced Cl and SO4 pore water concentrations in forests of a few hectares, a size typical of many of those currently being planted. The consistently lower moisture content of the Chalk close to the forest edges suggested that groundwater recharge may have been lower there.
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  • 77
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    Environmental monitoring and assessment 45 (1997), S. 101-127 
    ISSN: 1573-2959
    Keywords: groundwater ; pesticide contamination ; Goss model ; leaching potential ; Pesticide Contamination Index ; GIS
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Geographic Information Systems (GIS) and statistical methodswere used to identify the major factors affecting pesticideleaching in groundwater from agricultural fields in TulareCounty, California. Residues of bromacil, diuron, and simazineincreased in groundwater during the 1980s. Bromacil, diuron,and simazine contamination were positively correlated to cropdiversity and water demand. Diuron and simazine were positively correlated to groundwater depth and negatively correlatedto soil water-holding capacity. DBCP concentration in groundwater was related to the crop coverage. The Goss model wasused to examine soil-pesticide interactions and a PesticideContamination Index (PCI) was developed. Areas having highleaching potentials were mainly associated with citrus andorchards and coarse-textured sandy soils along the SierraNevada foothills, while areas having low leaching potentialswere associated with field crops and clay soils of the southwest region. The PCI was largest for DBCP during the 1980s,suggesting that it was the most significant contaminant before1977 when it was widely used; however, wells were not testedfor this pesticide during that period. Twelve years after DBCPwas banned, it was still the most significant health riskcontaminant. Spatial maps showing the distribution of leachingpotentials and soil interactions for these pesticides canprovide useful information to regulatory and planning agenciesfor land use planning and pesticide management.
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  • 78
    ISSN: 1573-2959
    Keywords: contamination process ; δ18O ; fluoride ; groundwater ; nitrate ; Rajasthan ; recharge
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Agricultural activity in the Pushkar Valley, Rajasthan is constrained due to limited availability of good quality water. In this context, occurrence of nitrate and fluoride in the groundwater was investigated and reported. Integration of stable isotope (δ18O) data with recharge characteristics (based on 3H-tracer studies) helps in clearly characterizing the processes controlling contamination by point and non-point sources. High nitrate and fluoride groundwaters are associated with high δ18O waters. This indicates that significant quantities of evaporated (isotopically enriched) surface run-off water and rain water infiltrate along with nitrate and fluoride salts in the soil. The applicability of this approach under different hydrometeorological conditions is also confirmed.
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  • 79
    ISSN: 1573-2959
    Keywords: correlation ; district Agra ; factor analysis ; fluoride ; groundwater ; irrigation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Fluoride concentration and other parameters in groundwater from 261 villages in Tehsil Kheragarh of District Agra were assessed and attempts were made to observe the relationship between fluoride and other water quality parameters. Of 658 groundwater samples (collected from separate sources) analysed for fluoride, 27% were in the range of 0–1.0 mg/L, 25% in 1.0–1.5 mg/L, 32% in1.5–3.0 mg/L and 16% above 3.0 mg/L. The highest fluoride concentration recorded was 12.80 mg/L. Significant correlation of fluoride with pH, alkalinity, Na, SiO2 and PO4 were observed. Factor analysis was also attempted in order to identify the contributing sources.
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  • 80
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    Physics and chemistry of minerals 27 (2000), S. 719-731 
    ISSN: 1432-2021
    Keywords: Key words Clinopyroxene ; Spodumene ; ZnSiO3 ; LiScSi2O6 ; Phase transition ; High-pressure ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract The clinopyroxenes spodumene (LiAlSi2O6), LiScSi2O6 and ZnSiO3, all with space group C2/c at ambient conditions, were studied under high pressures by single-crystal X-ray diffraction in a diamond-anvil cell. Changes in the evolution of the unit-cell parameters, optical properties and the appearance of h + k odd reflections characteristic of a primitive lattice, indicate that all three pyroxenes undergo phase transitions. The transitions are mostly displacive in character, and are non-quenchable. Transition pressures are 3.19 GPa in spodumene, ∼0.6 GPa in LiScSi2O6 and 1.92 GPa in ZnSiO3. The space group of all three high-pressure phases was determined to be P21/c by structure refinement to single-crystal X-ray intensity data collected in the DAC. In the ZnSiO3 clinopyroxene the intermediate P21/c phase further transforms to a second C2/c phase (HP-C2/c) at 4.9 GPa (confirmed by structure refinement). The volume change at this transition is about 2.6%, three times larger than in the first phase transition, and typical of the P21/c→ HP-C2/c phase transitions found previously in MgSiO3, FeSiO3, etc. These results therefore provide the first direct evidence that the HP-C2/c and the HT-C2/c structures of pyroxenes are distinct polymorphs with the same space group. The phase transition from C2/c to P21/c symmetry in spodumene and LiScSi2O6 therefore occurs because the polymorphs stable at ambient conditions are isotypic to the high-temperature C2/c phases of clinopyroxenes such as pigeonite and clinoenstatite.
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  • 81
    ISSN: 1432-2021
    Keywords: Key words Spinel ; Wadsleyite ; Spinelloid ; Olivine ; Crystal structure ; Cation ordering
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Structural parameters and cation ordering are determined for four compositions in the synthetic MgGa2O4-Mg2GeO4 spinel solid solution (0, 8, 15 and 23 mol% Mg2GeO4; 1400 °C, 1 bar) and for spinelloid β-Mg3Ga2GeO8 (1350 °C, 1 bar), by Rietveld refinement of room-temperature neutron diffraction data. Sample chemistry is determined by XRF and EPMA. Addition of Mg2GeO4 causes the cation distribution of the MgGa2O4 component to change from a disordered inverse distribution in end member MgGa2O4, [4]Ga = x = 0.88(3), through the random distribution, toward a normal cation distribution, x = 0.37(3), at 23 mol% Mg2GeO4. An increase in ao with increasing Mg2GeO4 component is correlated with an increase in the amount of Mg on the tetrahedral site, through substitution of 2 Ga3+⇄ Mg2++Ge4+. The spinel exhibits high configurational entropy, reaching 20.2 J mol−1 (four oxygen basis) near the compositional upper limit of the solid solution. This stabilizes the spinel in spite of positive enthalpy of disordering over the solid solution, where ΔH D  = αx + βx 2, α = 22(3), β = −21(3) kJ mol−1. This model for the cation distribution across the join suggests that the empirically determined limit of the spinel solid solution is correlated with the limit of tetrahedral ordering of Mg, after which local charge-balanced substitution is no longer maintained. Spinelloid β-Mg3Ga2GeO8 has cation distribution M1[Mg0.50(2)Ga0.50(2)] M2[Mg0.96(2)Ga0.04(2)] M3[Mg0.77(2) Ga0.23(2)]2 (Ge0.5Ga0.5)2O8 (tetrahedral site occupancies are assumed). Octahedral site size is correlated to Mg distribution, where site volume, site distortion, and Mg content follow the relation M1〈M3〈M2. The disordered cation distribution provides local electrical neutrality in the structure, and stabilization through increased configurational entropy (27.6 J mol−1; eight oxygen basis). Comparison of the crystal structures of Mg1+ N Ga2−2 N Ge N O4 spinel, β-Mg3Ga2GeO8, and Mg2GeO4 olivine reveals β-Mg3Ga2GeO8 to be a true structural intermediate. Phase transitions across the pseudobinary are necessary to accommodate an increasing divergence of cation size and valence, with addition of Mg2GeO4 component. Octahedral volume increases while tetrahedral volume decreases from spinel to β-Mg3Ga2GeO8 to olivine, with addition of Mg and Ge, respectively. Furthermore, M-M distances increase regularly across the join, suggesting that changes in topology reduce cation-cation repulsion.
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  • 82
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    Physics and chemistry of minerals 27 (2000), S. 225-233 
    ISSN: 1432-2021
    Keywords: Key words Hydrogen bonding ; Neutron diffraction ; Dense hydrous magnesium silicate (DHMS) ; Crystal structure ; High pressure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Neutron powder diffraction data of phase A (Mg7Si2O8(OH)6) were collected at ambient pressure and 3.2 GPa (calculated from the compressibility of phase A) from the deuterated compound, and the structure was refined using the Rietveld method. The derived crystal structure implies that hydrogen atoms occupy two distinct sites in phase A, both forming hydrogen bonds of different lengths with the same oxygen atom. This picture is supported by IR spectra, which exhibit two absorption bands at 3400 and 3513 cm−1 corresponding to OH stretching vibrations, and proton NMR spectra, which display two peaks with equal intensities and isotropic chemical shifts of 3.7 and 5 ppm. The D-D distance [D(1)-D(2) distance] at ambient pressure was found to be 2.09 ± 0.02 Å from the neutron diffraction data and 2.09 ± 0.05 Å from the NMR spectra. At 3.2 GPa, there is no statistically significant increase in the O-D interatomic distance while the hydrogen bonding interaction D···O appears to increase for one of the hydrogen sites, D(1), which has the stronger hydrogen bonding interaction compared with the other hydrogen, D(2), at ambient pressure. The O-D bond valences, determined indirectly from the D···O distances were 0.86 and 0.91 at ambient pressure, and 0.83 and 0.90 at 3.2 GPa, for D(1) and D(2), respectively.
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  • 83
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    Natural resources research 9 (2000), S. 125-134 
    ISSN: 1573-8981
    Keywords: Geographic area ; depth of well ; age of well ; groundwater ; nitrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract Nitrate-nitrogen (nitrate-N) in groundwater is a potential problem in many parts of Kansas.From 1990 to 1998, 747 water samples were collected from domestic, irrigation, monitoring,and public water supply wells primarily from the western two-thirds of the state, and analyzedfor nitrate-N by the Kansas Geological Survey. Nitrate-N concentrations of the 747 samplesanalyzed range from 29% with less than or equal to 3 mg/L, 51% between 3 and 10 mg/L,and 20% greater than or equal to 10 mg/L. Factors that show a statistically significantrelationship with the occurrence of nitrate-N in Kansas groundwater in this assessment includegeographic area of the state, depth of well, and age of well. Nitrate-N levels of wells screenedin the High Plains aquifer in south-central Kansas showed a statistically higher concentrationthan samples collected from the High Plains aquifer in the western portion of the state.Comparison of nitrate-N with depth of well indicated that shallower wells throughout the stategenerally have higher nitrate-N values than deeper wells. Irrigation wells older than 1975showed statistically higher nitrate-N concentration than wells installed during and since 1975,possibly related to changes in well-construction practices and regulations that occurred in 1975.
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  • 84
    ISSN: 1573-8981
    Keywords: Gravity ; hydrology ; lysimeter ; GRACE ; aquifer ; groundwater ; storage
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract Increased accuracy in measuring temporal variations in the Earth's gravity field allow inprinciple the use of gravity observations to deduce subsurface water-mass changes. This canbe with respect to a small area, or as a larger spatial average of water mass change usinggravity observations from low-altitude satellites, such as the forthcoming GRACE mission.At both scales, there is a need to validate gravity-based estimates against field recordings ofactual subsurface water-mass variations. In practice, this could prove difficult because thespatial integral of all water-storage change components can be subject to considerable fieldmeasurement error. An alternative approach to the validation process is proposed by whichsuitable geological formations are utilized as giant weighing devices to directly measure area-integratedwater-mass changes. The existence of such “natural geological weighing lysimeters”is demonstrated using observations from a replicated experimental site in New Zealand. Sitesof this type could be used to verify water-storage change estimates derived from sensitiveground surface gravity instrumentation. In addition, geological lysimeters could be used tomake local checks on the accuracy of any estimated regional water-mass time series, whichis proposed for satellite calibration. The land area “weighed” by a geological lysimeter increaseswith formation depth and it is speculated that recordings made at oil well depth may allowdirect monitoring of subsurface water mass changes at the regional scale.
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  • 85
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    Water resources management 10 (1996), S. 241-250 
    ISSN: 1573-1650
    Keywords: groundwater ; aquifer ; water table ; drainage ; random recharge
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Notes: Abstract Variation in the level of the water table is closely linked with recharge. Therefore, any uncertainty associated with the recharge rate is bound to affect the nature of the water-table fluctuation. In this note, a ditch-drainage problem of a sloping aquifer is considered to investigate the effect of uncertainty in the recharge rate on water-table fluctuation. The rate of recharge is taken as an exponentially decaying function with its decay constant as a Gaussian random variable. Expressions for the first two moments of the water-table height, i.e. mean and standard deviation, are presented. By using these expressions, the effect of uncertainty in the recharge rate on the water-table fluctuation has been analyzed with the help of a numerical example.
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    Transport in porous media 35 (1999), S. 375-394 
    ISSN: 1573-1634
    Keywords: groundwater ; density driven flow ; numerical simulation ; salt dome.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract Case 5, Level 1 of the international HYDROCOIN groundwater flow modeling project is an example of idealized flow over a salt dome. The groundwater flow is strongly coupled to solute transport since density variations in this example are large (20%). Several independent teams simulated this problem using different models. Results obtained by different codes can be contradictory. We develop a new numerical model based on the mixed hybrid finite elements approximation for flow, which provides a good approximation of the velocity, and the discontinuous finite elements approximation to solve the advection equation, which gives a good approximation of concentration even when the dispersion tensor is very small. We use the new numerical model to simulate the salt dome flow problem. In this paper we study the effect of molecular diffusion and we compare linear and non‐linear dispersion equations. We show the importance of the discretization of the boundary condition on the extent of recirculation and the final salt distribution. We study also the salt dome flow problem with a more realistic dispersion (very small dispersion tensor). Our results are different to prior works with regard to the magnitude of recirculation and the final concentration distribution. In all cases, we obtain recirculation in the lower part of the domain, even for only dispersive fluxes at the boundary. When the dispersion tensor becomes very small, the magnitude of recirculation is small. Swept forward displacement could be reproduced by using finite difference method to compute the dispersive fluxes instead of mixed hybrid finite elements.
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  • 87
    ISSN: 1573-1650
    Keywords: Danube ; environmental impacts ; floodplain ; Gabcikovo ; groundwater ; hydropower ; integrated modelling ; river branch
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Notes: Abstract A unique integrated modelling system has been developed and applied for environmental assessment studies in connection with the Gabcikovo hydropower scheme along the Danube. The modelling system integrates model codes for describing the reservoir (2D flow, eutrophication, sediment transport), the river and river branches (1D flow including effects of hydraulic control structures, water quality, sediment transport), the ground water (3D flow, solute transport, geochemistry), agricultural aspects (crop yield, irrigation, nitrogen leaching) and flood plain conditions (dynamics of inundation pattern, ground water and soil moisture conditions, and water quality). The uniqueness of the established modelling system is the integration between the individual model codes, each of which provides complex descriptions of the various processes. The validation tests have generally been carried out for the individual models, whereas only a few tests on the integrated model were possible. Based on discussion and examples, it is concluded that the results from the integrated model can be assumed less uncertain than outputs from the individual model components. In an example, the impacts of the Gabcikovo scheme on the ecologically unique wetlands created by the river branch system downstream of the new reservoir have been simulated. In this case, the impacts of alternative water management scenarios on ecologically important factors such as flood frequency and duration, depth of flooding, depth to ground water table, capillary rise, flow velocities, sedimentation and water quality in the river system have been explicitly calculated.
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  • 88
    ISSN: 1573-1642
    Keywords: bacterial indicators ; health indicators ; groundwater ; water quality ; Mexico City
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract Groundwater quality was evaluated in the southern and western zones of Mexico City, using bacterial indicators and pathogens. Water quality from 40 wells was related to rates of diarrheal disease with 995 individuals interviewed. The focus of this first study on environmental health indicators (EHI) was based on population data (e.g., drinking water supplies and basic sanitation) and displayed using a Geographic Information System (GIS). Sixty percent of the wells monitored comply with the Mexican drinking water standards; however, based on other microbial evidence, 95% of the wells did not provide good quality water for human consumption. No significant differences were detected among hydrogeological zones. When analyzing by microbial indicators, the southern area was shown to be statistically different (p 〈 0.01) from the western area of the city. The highest rates of diarrheal diseases were detected in the south; the lowest rates were observed in the west. Although wells in the western side of the city appeared to be more contaminated (54%) than in the south (40%), no significant association with health indicators was detected. These preliminary findings suggest ways to improve the potential of EHI, by framing epidemiological data and the use of GIS.
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  • 89
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    Transport in porous media 23 (1996), S. 219-236 
    ISSN: 1573-1634
    Keywords: groundwater ; gravitational instability ; fingering ; variable density fluids
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract Density variation of aqueous phase fluids flowing in a porous medium, resulting from spatial and temporal variation of solute concentration, often gives rise to unstable flow, and therefore has a significant effect on solute transport. Studies on simulating unstable flow and mixing of variable density fluids in seemingly homogeneous porous media are rare. In this study, a three-dimensional (3-D) and a one-dimensional (1-D) model were developed to simulate unstable flow and mixing in a vertical, nominally 1-D system. In the 3-D model, the fluid flow and solute transport equations were solved numerically with a very fine spatial discretization. The 1-D numerical model was derived from a theoretical model to simulate the flow and mixing of fluids with variable density and viscosity at the field scale. To evaluate the models, simulated results were compared with experimental data from displacement experiments in a vertical sand column. The results show that the 1-D model provides fairly good prediction of breakthrough curves and that the 3-D model is able to qualitatively simulate breakthrough curves for highly unstable flow and mixing.
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  • 90
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    Water resources management 9 (1995), S. 161-173 
    ISSN: 1573-1650
    Keywords: Toposheet ; lineaments ; georesistivity ; geomorphology ; drainage ; groundwater
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Notes: Abstract With the help of the information drawn from a survey of India toposheet and by visual interpretation of satellite imagery of bands 2, 3 and 4, different thematic maps such as geomorphology and lineaments, drainage and land use, and land cover were prepared. These thematic maps have been superimposed and finally a groundwater potential zone map delineated on a survey of India toposheet. The whole block has been demarcated into 5 zones. Zones 1 and 2 are considered ideal groundwater potential areas, zone 3 is moderately ideal, and zones 4 and 5 are unfavourable for groundwater exploration. The validity of demarcation of the study area into different zones, as decided by remote sensing technology, has been justified by analysing the georesistivity sounding data of a number of places in this area. The net potential of the study area is estimated by GEC norm. It is observed that only 11.8% of annual utilisable groundwater is now used and there is vast scope of further exploitation of this resource.
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    Transport in porous media 30 (1998), S. 75-86 
    ISSN: 1573-1634
    Keywords: fracture ; aperture ; heterogeneity ; non-Newtonian ; power-law fluid ; groundwater ; transmissivity ; nonlinear seepage
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract The transmissivity of a variable aperture fracture for flow of a non-Newtonian, purely viscous power-law fluid with behavior index n is studied. The natural logarithm of the fracture aperture is considered to be a two-dimensional, spatially homogeneous and correlated Gaussian random field. We derive an equivalent fracture aperture for three flow geometries: (1) flow perpendicular to aperture variation; (2) flow parallel to aperture variation; (3) flow in an isotropic aperture field. Under ergodicity, results are obtained for cases 1 and 2 by discretizing the fracture into elements of equal aperture and assuming that the resistances due to each aperture element are, respectively, in parallel and in series; for case 3, the equivalent aperture is derived as the geometric mean of cases 1 and 2. When n=1 all our expressions for the equivalent aperture reduce to those derived in the past for Newtonian flow and lognormal aperture distribution. As log-aperture variance increases, the equivalent aperture is found to increase for case 1, to decrease for case 2, and to be a function of flow behavior index n for case 3.
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  • 92
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    Transport in porous media 30 (1998), S. 57-73 
    ISSN: 1573-1634
    Keywords: groundwater ; nonergodic transport ; dispersion ; heterogeneous formations ; hydrogeology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract Flow of an inert solute in an heterogeneous aquifer is usually considered as dominated by large-scale advection. As a consequence, the pore-scale dispersion, i.e. the pore scale mechanism acting at scales lower than that characteristic of the heterogeneous field, is usually neglected in the computation of global quantities like the solute plume spatial moments. Here the effect of pore-scale dispersion is taken into account in order to find its influence on the longitudinal asymptotic dispersivity D11we examine both the two-dimensional and the three-dimensional flow cases. In the calculations, we consider the finite size of the solute initial plume, i.e. we analyze both the ergodic and the nonergodic cases. With Pe the Péclat number, defined as Pe=Uλ/D, where U, λ, D are the mean fluid velocity, the heterogeneity characteristic length and the pore-scale dispersion coefficient respectively, we show that the infinite Péclat approximation is in most cases quite adequate, at least in the range of Péclat number usually encountered in practice (Pe 〉 102). A noteworthy exception is when the formation log-conductivity field is highly anisotropic. In this case, pore-scale may have a significant impact on D11, especially when the solute plume initial dimensions are not much larger than the heterogeneities' lengthscale. In all cases, D11 appears to be more sensitive to the pore-scale dispersive mechanisms under nonergodic conditions, i.e. for plume initial size less than about 10 log-conductivity integral scales.
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    Transport in porous media 35 (1999), S. 345-373 
    ISSN: 1573-1634
    Keywords: groundwater ; density driven flow ; numerical simulation ; mixed finite elements ; discontinuous finite elements ; Elder problem.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract A new numerical model for the resolution of density coupled flow and transport in porous media is presented. The model is based on the mixed hybrid finite elements (MHFE) and discontinuous finite elements (DFE) methods. MHFE is used to solve the flow equation and the dispersive part of the transport equation. This method is more accurate in the calculation of velocities and ensures continuity of fluxes from one element to the adjacent one. DFE is used to solve the convective part of the transport equation. Combined with a slope limiting procedure, it avoids numerical instabilities and creates a very limited numerical dispersion, even for high grid Peclet number. Flow and transport equations are coupled by a standard iterative scheme. Residual based criterion is used to stop the iterations. Simulations of an unstable equilibrium show the effects of the criteria used to stop the iterations and the stopping criterion in the solver. The effects are more important for finer grids than for coarser grids. The numerical model is verified by the simulation of standard benchmarks: the Henry and the Elder test cases. A good agreement is found between the revised semi‐analytical Henry solution and the numerical solution. The Elder test case was also studied. The simulations were similar to those presented in previous works but with significantly less unknowns (i.e. coarser grids). These results show the efficiency of the used numerical schemes.
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    Water resources management 13 (1999), S. 443-470 
    ISSN: 1573-1650
    Keywords: freshwater crisis ; groundwater ; hydrogeology ; Japan ; konan basin ; pumping-tests ; safe pumpage ; sustainable water supply
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Geography
    Notes: Abstract The Konan groundwater basin of Kochi Prefecture, Japan, is experiencing freshwater shortages for the past few years, particularly during the winter season. The present study aimed at analyzing the problem and exploring increased groundwater withdrawals to meet burgeoning freshwater demands in various sectors. The trend analysis of waterconsumption indicates that the groundwater demandwould increase by 43 and 52% by the years 2010 and2025, respectively, compared to 32 100 m3 d-1 at present.The streamflow of the Monobe River reduces to a minimumin winter and it shows a decreasing trend in recentyears. The geologic investigation results indicatethat unconfined (phreatic) aquifers comprisingalluvial sand and gravel and/or diluvial silty sandand gravel are dominant, and that the northwestern andwestern portions of the basin have greater potentialfor groundwater. Groundwater flows essentially fromnorth to south into the ocean. Groundwater levelfluctuations over the basin vary appreciably in spaceand time, indicating a wide variation of naturalrecharge. Field observations confirm the hypothesisthat stream-aquifer interaction also significantlycontributes to groundwater recharge, besides therainfall infiltration. Further, the pumping testsresults demonstrate that though the aquifers arelow-yielding, enhanced groundwater withdrawals couldbe possible. The aquifer hydraulic conductivity ischaracterized as high and ranges from 65 to 804 m d-1(mean = 229 m d-1), thereby suggesting great aquiferheterogeneity. Finally, it is concluded that thelong-term sustainability of the scarce groundwaterresource of the Konan basin is doubtful, and that acomprehensive analysis of the groundwater system isessential prior to formulating plans for the futuregroundwater development and management.
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  • 95
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    Biogeochemistry 47 (1999), S. 15-23 
    ISSN: 1573-515X
    Keywords: ethane ; groundwater ; methane ; propane ; redox ; soil gas
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract This study investigates the presence and concentration of light hydrocarbon gases in soil vapor located immediately above the capillary fringe of a petroleum-contaminated aquifer. A correlation was observed for the linear regression plot of redox potential versus detectable C2+C3 alkane concentrations for a limited number of sampling points. C2+C3 alkanes were not detected at points were redox potentials in groundwater exceeded --260 millivolts. The predominance of methanogenic processes in this redox range, as well as the observed C2+C3 concentration ratios, suggest that ethane and propane gases in soil vapor may be biogenically produced as well as a result of volatilization from NAPL.
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  • 96
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    Biogeochemistry 47 (1999), S. 15-23 
    ISSN: 1573-515X
    Keywords: ethane ; groundwater ; methane ; propane ; redox ; soil gas
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract This study investigates the presence and concentration of light hydrocarbon gases in soil vapor located immediately above the capillary fringe of a petroleum-contaminated aquifer. A correlation was observed for the linear regression plot of redox potential versus detectable C2+C3 alkane concentrations for a limited number of sampling points. C2+C3 alkanes were not detected at points were redox potentials in groundwater exceeded -260 millivolts. The predominance of methanogenic processes in this redox range, as well as the observed C2+C3 concentration ratios, suggest that ethane and propane gases in soil vapor may be biogenically produced as well as a result of volatilization from NAPL.
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  • 97
    ISSN: 1573-8868
    Keywords: groundwater ; upscaling ; effective hydraulic conductivity ; transmissivity ; stochastic
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Mathematics
    Notes: Abstract Regional scale models of groundwater flow and transport often employ domain discretizations with grid blocks larger than typical scales of field data. For heterogeneous formations, this difference in scales is often handled by using effective (upscaled) parameters. We investigate the problem of upscaling hydraulic conductivity and transmissivity from a small scale of measurement to a larger scale of grid blocks. Transmissivity statistics is expressed in terms of statistics of hydraulic conductivity, and expressions for the effective (upscaled) hydraulic conductivity K eff and transmissivity T eff for steady state flow in confined heterogeneous aquifers are derived by means of stochastic averaging and perturbation analysis. These expressions reveal that the commonly used relation T eff = BK eff, where B is the confined aquifer thickness, is not generally valid.
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  • 98
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    Hydrogeology journal 7 (1999), S. 15-27 
    ISSN: 1435-0157
    Keywords: Key words hydrochemistry ; groundwater ; the Netherlands ; salt-water/fresh-water relations ; paleohydrology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Description / Table of Contents: Résumé Les écoulements souterrains influencent les différents types hydrochimiques, parce que l'écoulement réduit le mélange par diffusion, porte les marques chimiques de changements biologiques et anthropiques dans la zone d'alimentation et lessive le système aquifère. Ces types dans leur ensemble sont surtout déterminés par des différences dans le flux d'eau météorique traversant le sous-sol. Dans les "hydrosomes" (masses d'eau d'origine déterminée), les lignes marquant une évolution prograde (séquence de faciès) se développent normalement dans la direction de l'écoulement souterrain : depuis des fluctuations fortes de la qualité de l'eau vers une absence de fluctuations, de polluées vers non polluées, d'acides vers basiques, d'oxygénées vers anoxiques et méthanogènes, depuis des échanges de base inexistants vers des échanges significatifs, de l'eau douce vers l'eau saumâtre. Ceci est montré pour une nappe d'eau douce dans une dune côtière des Pays-Bas. Dans "l'hydrosome", on montre que la disparition du carbonate de calcium par lessivage à plus de 15 m et celle de cations adsorbés d'origine marine (Na+, K+ et Mg2+) à plus de 2500 m vers l'aval-gradient correspond à environ 5000 ans d'écoulement, depuis que la barrière de la plage avec les dunes s'est mise en place. Les zones d'alimentation ponctuelle dans les dunes sont mises en évidence par l'eau souterraine montrant une plus faible évolution prograde de sa qualité que l'eau souterraine de la dune alentour. L'eau du Rhin utilisée pour la réalimentation artificielle dans les dunes a fourni des types hydrochimiques distincts, qui marquent l'écoulement, le mélange et les âges de l'eau souterraine.
    Abstract: Resumen El flujo subterráneo tiene una gran importancia sobre la hidroquímica de un sistema ya que reduce la mezcla por difusión, transporta las huellas químicas y biológicas de las acciones antrópicas en la zona de recarga y drena el sistema acuífero. Las tendencias globales vienen regidas por las diferencias en el flujo de agua meteórica que atraviesa el subsuelo. En un hidrosoma individual (cuerpo de agua de un origen específico), se suele desarrollar la siguiente línea de evolución (secuencia de facies) en la dirección del flujo: de gran a nula fluctuación en la calidad del agua, de agua contaminada a no contaminada, de ácida a básica, de óxica a anóxica-metanogénica, de nulo a importante cambio de base y de agua dulce a salobre. Esto puede verse, por ejemplo, en las aguas dulces presentes en las dunas costeras de Holanda. En este hidrosoma, el lixiviado de carbonato cálcico, hasta 15 m, y de cationes de adsorción marina (Na+, K+ and Mg2+), hasta 2500 m en la dirección del flujo corresponde a unos 5000 años de lavado desde que se desarrolló la barrera de dunas. Áreas de recarga concentrada en las dunas se evidencian porque el agua subterránea muestra un bajo estado de evolución dentro de la línea de evolución antes presentada, si se compara con el agua circundante. La recarga artificial en las dunas con agua del Río Rin proporciona características hidroquímicas diferenciadas, lo que permite caracterizar el flujo subterráneo, la mezcla y las edades de las aguas.
    Notes: Abstract  Groundwater flow influences hydrochemical patterns because flow reduces mixing by diffusion, carries the chemical imprints of biological and anthropogenic changes in the recharge area, and leaches the aquifer system. Global patterns are mainly dictated by differences in the flux of meteoric water passing through the subsoil. Within individual hydrosomes (water bodies with a specific origin), the following prograde evolution lines (facies sequence) normally develop in the direction of groundwater flow: from strong to no fluctuations in water quality, from polluted to unpolluted, from acidic to basic, from oxic to anoxic–methanogenic, from no to significant base exchange, and from fresh to brackish. This is demonstrated for fresh coastal-dune groundwater in the Netherlands. In this hydrosome, the leaching of calcium carbonate as much as 15 m and of adsorbed marine cations (Na+, K+, and Mg2+) as much as 2500 m in the flow direction is shown to correspond with about 5000 yr of flushing since the beach barrier with dunes developed. Recharge focus areas in the dunes are evidenced by groundwater displaying a lower prograde quality evolution than the surrounding dune groundwater. Artificially recharged Rhine River water in the dunes provides distinct hydrochemical patterns, which display groundwater flow, mixing, and groundwater ages.
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  • 99
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    Geotechnical and geological engineering 16 (1998), S. 59-75 
    ISSN: 1573-1529
    Keywords: Air sparging ; remediation ; groundwater ; volatile organic compounds ; aquifier simulation.
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract Air sparging is an emerging method used to remediate saturated soils and groundwater that have been contaminated with volatile organic compounds (VOCs). During air sparging, air is injected into the subsurface below the lowest known depth of contamination. Due to buoyancy, the injected air will rise through the zone of contamination. Through a variety of mechanisms, including volatilization and biodegradation, the air will serve to remove or help degrade the contaminants. The contaminant-laden air will continue to rise towards the ground surface, eventually reaching the vadose zone, where the vapours are collected and treated using a soil vapour extraction (SVE) system. Air sparging performance and ultimately contaminant removal efficiency is highly dependent on the pattern and type of subsurface air flow. This paper presents the results of a laboratory experimental study which investigated the injected air flow pattern development within an aquifer simulation apparatus. The test apparatus consisted of a tank measuring 61 cm long by 25.4 cm wide by 38.1 cm high. The apparatus was equipped with one air injection well and two vapour extracton wells. Three different soils were used to simulate different aquifer conditions, including a sand, a fine gravel and a medium gravel. Experiments were performed with different injected air pressures combined with different vacuum and groundwater flow conditions. Experiments were also conducted by injecting air into simulated shallow aquifers with different thicknesses. The air flow patterns observed were found to depend significantly on the soil type, groundwater flow conditions and system controls, including injected air pressure, flow rate and applied vacuum. © Rapid Science Ltd. 1998
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  • 100
    ISSN: 1573-1634
    Keywords: Analytical solution ; unconflned flow ; groundwater
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Technology
    Notes: Abstract We combine an integral equation formulation with a hodograph transformation to solve self-similar problems describing the unconfined flow of groundwater with variable inlet conditions. A class of new semi-analytical solutions is obtained for both rectilinear and radial flow geometries. The solutions are in general agreement with those derived by Barenblatt, although there are some discrepancies for the case of radial flow. The formulation presented provides additional analytical insight, and for computational purposes is simpler than Barenblatt's. In addition, the method proposed can be successfully used for the solution of a host of other nonlinear problems that admit self-similarity.
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