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  • 1985-1989  (2)
  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2786-2792 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Hydrogen bonding in water systems is investigated by introducing a new method to analyze the time dependence of pair-interaction data obtained from a molecular dynamics simulation of 216 ST2 [F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] water molecules at 280 K. This approach avoids the use of cutoff values and yields a more realistic bond population, whose distributions of geometric and energetic properties are reported as a function of the bond lifetimes. For the fraction of long-lived bonds, correlation among bond stability, molecular mobility, and local structure is elecited. Percolation analysis of HB network evidences cooperativity in the spatial distribution of bonds, which does not originate from proton polarizability of HB and/or from many-body terms of the interaction potentials since a rigid water model and pair potentials are used. These features can play a role in the anomalous properties of liquid water.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hydrogels of a significant biostructural polymer (agarose) were studied turbidometrically in the course of their isothermal self-assembly. Supramolecular order was characterized by an order parameter and associated correlation length. This type of characterization, in general, may help more in the quantitative measurement of order in biostructures. The picture of processes leading to isothermal gelation appears much richer than expected, and it is probably of more general validity, as it agrees with predictions based on the statistical model of site-bond correlated percolation. At the higher temperatures a spinodal decomposition occurs well before, and possibly triggers [P. L. San Biagio, et al. (1986) Biopolymers 25, 2255-2269], the start of gelation. In this case, the spatial modulation of concentration, as well as topological features of the gel, appear to reflect those of the spinodally decomposed sol. When an upper limit is approached for the temperature of isothermal gelation, both the order parameter and the correlation length exhibit a critical-like behavior. At lower temperatures, the sequence of processes and the resulting features of the gel appear dictated by the (temperature- and concentration-dependent) interplay of spinodal decomposition and gelation processes and kinetics. The present results are believed to provide a basis for a deeper understanding of the relation between the processes of gelation and of spinodal decomposition, and between their time scales.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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