ISSN:
1022-1344
Keywords:
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
We present the results of a molecular modeling investigation of iso-, syndio-, and atactic polyvinylpyrrolidone (PVP) and polyvinylimidazole (PVI) 20-mers in aqueous and ionic solutions at ambient conditions using the AMBER force filed in conjunction with the SPC/E water model. The PVP-water and PVI-water interactions were parameterized using solution properties of monomer-analogous molecules. Simulation of isolated oligomers in aqueous solution provided the structural (pair correlation functions, coordination numbers) and dynamic (residence times) characteristics of the polymer-water ‘interface’. Analysis of the oligomer conformational statistics permitted the construction of polymer conformations in an aqueous environment and the computation of characteristic ratios and structure factors. Finally, the oligomer conformational behavior was studied in the presence of sodium benzenesulfonate using the particle mesh Ewald technique.
Additional Material:
12 Ill.
Type of Medium:
Electronic Resource
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