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  • Chemistry  (64)
  • Computational Chemistry and Molecular Modeling  (9)
  • SPACE SCIENCES  (7)
  • METEOROLOGY AND CLIMATOLOGY
  • 1990-1994  (66)
  • 1970-1974  (19)
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  • 1
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A series of Melanin-concentrating hormone (MCH) fragments have been synthesized and their biological activities compared with the parent peptide. The substructural units, 5-14 linear and 5-14 cyclic, have been used as models for MCH -  in 1H-nmr conformational studies. Conformational features predicted by molecular dynamics analyses find support in the nmr experiments.
    Additional Material: 5 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 431-450 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A one-centre CI wave function for HeH+ reported by Stuart and Matsen for 0.1 ≤ R ≤ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One- and two-particle expectation values were obtained as a function of R. Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li+. The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two-centre wave function for HeH+. The “character” of such wave functions for HeH+, and also for He and Li+, were analysed and compared.
    Additional Material: 5 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    Stamford, Conn. [u.a.] : Wiley-Blackwell
    Polymer Engineering and Science 33 (1993), S. 377-382 
    ISSN: 0032-3888
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The viscoelastic responses of some molten polymers, and particularly of low density polyethylene (LDPE), are known to vary with processing history. Reasons for the variations include the effects of shear history on morphological states of the polymer, or on its molecular weight parameters. A typical low density polyethylene has been used to test the shear-history dependence concept following a variety of processing steps. The polymer was sheared in single-screw and twin-screw extruders, and in a high speed melter / mixer (Gelimat). Samples also were precipitated from very dilute solutions in trichlorobenzene and in p-xylene. GPC analyses showed that, in general, these procedures did not affect the various moments of molecular weight. An exception was the Gelimat-mixed sample, for which mild reductions in Mn and Mw were noted. In contrast, melt viscosity and elasticity readings, the former from low shear evaluations and the latter from extrudate swelling, were affected by the various procedures. A drop in melt viscosity and in elasticity was observed, being most pronounced for precipitated and twin-screw extruded versions of the LDPE. Reductions also were observed in the specimen sheared in the Gelimat instrument. Following conditioning at the test extrusion temperature (170°C), viscous and elastic responses tended to revert to those of the unsheared control sample, the exception again being the sample sheared in the Gelimat melter / mixer. Of the various mechanisms proposed in the literature to account for transient property changes such as those reported, temporary changes in the degree of chain entanglement appear the most satisfactory explanation. Irreversible alterations in viscoelastic properties may be associated with changes in molecular weights due to processing at high shear.
    Additional Material: 2 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 557-568 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A study of the electronic structure and spectroscopy of models of C60 and C70 cage structures has been carried out using the intermediate neglect of differential overlap (INDO) model Hamiltonian. The geometry for these cages was obtained using gradient-driven methods, and at least in the case of C60, where information is available, is in good accord with the calculations of others. Using a small active space of only single excitations, both configuration interaction (CI) and random phase approximations (RPA) yield spectra in excellent agreement with that obtained from recent experiments. The oscillator strength of the band calculated at ∼47000 cm-1, however, dramatically diminishes as the active space is increased, even though the sum rule increases. We discuss this interesting observation as well as the calculated structure and spectrum of C70.
    Additional Material: 8 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 327-342 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The local origin/local orbital (LORG) method of Hansen and Bouman has been implemented with the intermediate neglect of differential overlap Hamiltonian for spectroscopy (INDO/S). The method is shown capable of demonstrating the inductive effects associated with electron-withdrawing substituents through the diamagnetic shielding term. In addition, the method is capable of differentiating chemical shift in differing bond environments. The calculated paramagnetic contribution, however, is deficient for substituents that saturate the minimal basis such as oxygen and fluorine, which severely limits the general utility of the procedure. Through the utilization of reduced linear equations for the paramagnetic term, the method is amenable to any molecule for which a self-consistent field can be performed and therefore can potentially be used to study very large systems. At present, however, the LORG method when used with the rapid INDO/S model Hamiltonian does not reliably reproduce the paramagnetic contribution to the shielding.
    Additional Material: 3 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 475-486 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We examine the effect on calculated oscillator strengths for electronic transitions caused by reintroducing the nodes of valence orbitals in effective core methods through a simple Schmidt orthogonalization. This refinement is then tested within the Intermediate Neglect of Differential Overlap (INDO) model, a valence orbital only model, in both configuration interaction and Random-Phase Approximation (RPA) calculations. It is shown that the differences in oscillator strengths calculated using the dipole-length and dipole-velocity formulations are reduced somewhat for π → * transitions and significantly for n → π* transitions. The oscillator strengths calculated from the dipole-length formalism by the RPA model are in best accord with experiment. © 1992 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 15 (1971), S. 811-828 
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: An attempt has been made to rationalize the variables in the preparation procedure of Loeb-Sourirajan-type reverse-osmosis membranes. The quaternary phase diagram of the system cellulose acetate-acetone-formamide-water was determined and has proved a useful tool in the discussion of membrane structures and properties. A mechanism based on differences in the precipitation rate of the polymer during the membrane formation process has been suggested to explain the observed asymmetry in the membrane structure. The porosity of the membrane has been ascribed to the relative rates of water entering and solvent leaving the cast film. The effects of the casting solution composition, the evaporation time, the wash bath temperature, and the annealing procedure have been studied. X-Ray diffraction and electron microscopy were used to supplement flux and retention data of membranes made from a cellulose acetate-formamide-acetone casting solution.
    Additional Material: 14 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Applied Polymer Science 14 (1970), S. 1197-1214 
    ISSN: 0021-8995
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Batch and flow recirculation cells were used to study the properties of high-flux ultrafiltration membranes with different macromolecular solutions. At low pressures, solutions of completely retained macromolecular solutes have a flux which is approximately the same as the flux of pure solvent. At higher pressures, the solution flux levels off. The flux, at the leveling-off period, is approximately inversely proportional to the solution concentration. In this plateau region the flux increases with temperature and agitation of the solution but decreases with time. These results are explained by the formation of a gel layer on the membrane surface during the filtration of macromolecular solutions. In ultrafiltration, in contrast to dialysis and GPC, a linear polymer penetrates the selective barrier more readily than does a globular protein of the same molecular weight. The difference may arise from the liquid shear stresses within the barrier medium due to the movement of fluid relative to the pore walls, which is large only in ultrafiltration. Also, retention of polymers was found to decrease with pressure and to increase with agitation of the solution.
    Additional Material: 13 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 30 (1992), S. 1589-1600 
    ISSN: 0887-624X
    Keywords: reactivity ; amines ; functional polymers ; anhydride ; carbonxylic acid ; crosslink ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reactive melt processing of different types of diamines with polyethylene containing carboxylic acid groups and polystyrene containing anhydride groups was carried out. The reactivity of primary, secondary, and tertiary diamines with these acid polymers was determined using various techniques. Molecular weight increases due to crosslinking were observed through (1) changes in the torque during the reactive processing, (2) decrease in melt flow indices, and (3) decrease in solubility of the reaction products. The chemical compositions of the reaction products were examined by Fourier transform infrared (FTIR) spectroscopy. Thermal analysis using differential scanning calorimetry (DSC) was carried out to determine the crystallization behavior, glass transition temperatures, and thermal stabilities of the reaction products. Results show that the primary amine is the most reactive towards carboxylic acid or anhydride groups followed by the secondary and then the tertiary amine. Anhydride groups on polymers are of higher activity towards secondary or primary amino groups than carboxylic acid groups in the nucleophilic acyl substitution reactions. Reaction products crosslinked with the primary diamine are less stable than their parent acidic polymers. On the other hand, crosslinking with the secondary or tertiary diamine gives products with higher thermal stability than the parent acidic polymers. The formation of reversible and irreversible crosslinks with different types of diamines is also reported. © 1992 John Wiley & Sons, Inc.
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  • 10
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 31 (1993), S. 641-651 
    ISSN: 0887-624X
    Keywords: cascade polymers ; dendritic polymers ; arborols ; dendrimers ; starburst polymers ; nomenclature ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Cascade (dendritic) polymers are discrete, highly branched, monodisperse polymers that possess branching patterns described by a mathematical progression. A systematic nomenclature that accurately represents these molecules is described. © 1993 John Wiley & Sons, Inc.
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