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Modeling of polyvinylpyrrolidone and polyvinylimidazole in aqueous solution
Author(s) -
Flebbe Thomas,
Hentschke Reinhard,
Hädicke Erich,
Schade Christian
Publication year - 1998
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/(sici)1521-3919(19981101)7:6<567::aid-mats567>3.0.co;2-n
Subject(s) - oligomer , aqueous solution , polyvinylpyrrolidone , monomer , polymer , molecular dynamics , chemistry , ionic bonding , polymer chemistry , materials science , computational chemistry , organic chemistry , ion
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.