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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 9686-9694 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using both classical and quantum mechanical Monte Carlo methods, a number of properties are investigated for a single hydrogen atom adsorbed on palladium and nickel clusters. In particular, the geometries, the preferred binding sites, site specific hydrogen normal mode frequencies, and finite temperature effects in clusters from two to ten metal atoms are examined. Our studies indicate that hydrogen is localized in the present systems. The preferred hydrogen binding sites are found to be tetrahedral in clusters with five or fewer metal atoms and octahedral for clusters of six to ten atoms. The exceptions to this rule are Ni9H and Pd9H for which the outside, threefold hollow and the inside tetrahedral sites are preferred, respectively. Hydrogen induced "reconstruction'' of bare cluster geometries is seen in seven and ten-atom clusters. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8783-8789 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper investigates Monte Carlo techniques for construction of compact wave functions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stillinger et al. and of Ojamae et al. were used. Initial pair product wave functions were obtained from the asymptotic high temperature many-body density matrix after contraction to atom pairs using Metropolis Monte Carlo. Subsequent characterization shows these pair product wave functions to be well optimized for atom pair correlations despite that fact that the predicted zero point energies are too high. The pair product wave functions are suitable to use within variational Monte Carlo, including excited states, and density matrix Monte Carlo calculations. Together with the pair product wave functions, the traditional variational theorem permits identification of wave function features with significant potential for further optimization. The most important explicit correlation variable found for the D3O+ ion was the vector triple product rOD1⋅(rOD2×rOD3). Variational Monte Carlo with 9 of such explicitly correlated functions yielded a ground state wave function with an error of 5–6% in the zero point energy. © 1998 American Institute of Physics.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 4031-4038 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using a combination of ground state, equilibrium, and dynamical Monte Carlo methods, we examine the role of hydrogen-hydrogen interactions on selected structural and time-dependent properties of hydrogen containing metal clusters. Equilibrium simulations include studies of the classical and quantum-mechanical geometries and energetics for embedded atom potential models of both the ground states and low-lying structural isomers of NinH2 and PdnH2 clusters (4≤n≤9). In addition to these time-independent investigations, we utilize dynamical path integral methods to characterize the effects of hydrogen-hydrogen interactions on the hydrogen vibrational lineshapes in these systems. © 1998 American Institute of Physics.
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Journal of thermal analysis and calorimetry 52 (1998), S. 683-695 
    ISSN: 1572-8943
    Keywords: degradation mechanism ; FTIR ; liquid crystal polyesters ; mass spectroscopy ; TG-MS ; thermal stability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The thermal stabilities of two thermotropic liquid crystal polyesters were analysed by means of thermogravimetric analysis (TG), as a function of the chemical structure of the aliphatic spacer between the aromatic-triad mesogenic units. TG was combined with mass spectrometry to confirm that the degradation mechanism previously observed in a Fourier transform infrared study of the degrading polymers follows a β-cis-elimination process.
    Type of Medium: Electronic Resource
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  • 5
    ISSN: 1573-4803
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The stress-strain behaviour at ambient temperature has been studied for a set of commercial polyethylenes. High density polyethylenes, HDPE, and linear low density polyethylenes, LLDPE, have been considered. In the first group, the linear structure is slightly modified by random copolymerization with the α-olefins, 1-propene, 1-butene and 1-hexene, at a concentration lower than 1% molar. In the second group, the comonomers employed were 1-propene, 1-butene, 1-hexene and 1-octene at a concentration lower than 3% molar. The structural variables, the level of crystallinity, the structure and amount of the interfacial and amorphous regions, and the size of the lamellar crystallites, have been correlated with the chemical structure of the ethylene-α-olefin copolymers and with the main characteristics of the deformation, the initial modulus, the yield stress and the ultimate properties, draw ratio and strength at break. The small deformation properties, modulus and yield, depend on the branch content but do not depend on the branch type. Consequently, these parameters were found to depend on the core crystallinity. On the other hand, the draw ratio at break was found to be invariant with the co-unit content and the core crystallinity. The ultimate tensile strength decreases when the mol % branch content increases. The final properties are found to depend on molecular weight.
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1435-1536
    Keywords: Poly(oxetane) ; poly(3,3-dimethyloxetane) ; poly(3,3-diethyloxetane) ; crystallization behaviour ; DSC curves ; X-ray diagrams
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The influence of the crystallization temperature on the melting behaviour and crystalline structure of polyoxetane (PTO), poly(3,3-dimethyloxetane) (PDMO) and poly(3,3-diethyloxetane) (PDEO) has been studied using differential scanning calorimetry (DSC) and X-ray techniques. When PTO is crystallized by cooling from the relaxed melt state, only the orthorhombic modification is obtained. However, PDMO and PDEO can be crystallized in two different modifications depending on crystallization temperature. The effect of the substituents in the stability of main chain conformations in crystalline state is discussed.
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Journal of thermal analysis and calorimetry 52 (1998), S. 705-715 
    ISSN: 1572-8943
    Keywords: blends ; Nylon 6 ; thermogravimetry ; Vectra A
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The thermal stabilities of blends between Nylon 6 and the liquid crystal copolyester Vectra A were investigated by thermogravimetric analysis under dynamic and isothermal conditions. The theoretical mass loss curves were compared with the experimental ones in order to establish the influence of blending on the thermal stabilities of the pure polymers. The characteristic degradation temperatures and the relative values of the volatilized matter percentages were obtained from the dynamic curves, and the effect of the blend composition was analysed. The resulting data, together with the analysis of the activation energies, demonstrated that blending has an important effect on the thermal stability of Vectra A, which undergoes a considerable destabilization in the presence of Nylon 6.
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  • 8
    ISSN: 1588-2780
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract A fast kit method was developed for the production of153Sm-EDTMP in two steps avoiding the use of nitric acid, evaporation and sterilization of the final solution by autoclave. Methods of analysis for the determination of chemical and radiochemical purity in the radiopharmaceutical solution were established. Factors affecting radiochemical purity and stability of the complex as the molar ratio of EDTMP/Sm, concentration of phosphate buffer and neutralization of EDTMP prior kit preparation were also analyzed. The use of this radiopharmaceutical in rabbits and patients showed selective skeletal uptake.
    Type of Medium: Electronic Resource
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  • 9
    ISSN: 1588-2780
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Energy, Environment Protection, Nuclear Power Engineering
    Notes: Abstract A new type of preparation employing153Sm metallic-hydroxide macroaggregates (153Sm-MHM) for radiation synovectomy was developed. The radiopharmaceutical was prepared by reacting the aqueous solution of153SmCl3 with sodium borohydride solution in 0.5N NaOH. Microscopic analysis showed that153Sm-MHM mean particle size was 4 μm (range 1–15 μm) avoiding the formation of fine particles (〈1 μm) which were153Sm-hydroxide macroaggregates preparations (153Sm-HM). Also, suspension properties as sedimentation rate, were better for153Sm-MHM than for153Sm-hydroxyapatite and153Sm-HM. Biological studies in normal rabbits demonstrated high retention into de Knee joint space even at 48 h after administration of153Sm-MHM (〉99%).
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  • 10
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The simultaneous solution of all the equations for a general system of interlinked, multistaged separators is considered. The interlinks may be simple streams or reciprocal streams, and a particular separator may have bypassing streams (for example, pumparounds). Algorithms are developed that automatically arrange the linearized equations so that for a Newton-Raphson type of solution procedure using, for example, the Naphtali-Sandholm technique, a minimum or nearly minimum number of nonzero blocks occur outside the tridiagonal band so that computational memory and time requirements are minimized. The nonzero and nonidentity blocks are stored in a single vector of variable dimension.
    Additional Material: 16 Ill.
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