MODELING OF POLYVINYLPYRROLIDONE AND POLYVINYLIMIDAZOLE IN AQUEOUS-SOLUTION

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 us ing the AMBER force field in conjunction with the SPC/E water model. T he PVP-water and PVI-water interactions were parameterized using solut ion properties of monomer-analogous molecules. Simulation of isolated oligomers in aqueous solution provided the structural (pair correlatio n functions, coordination numbers) and dynamic (residence times) chara cteristics of the polymer-water 'interface'. Analysis of the oligomer conformational statistics permitted the construction of polymer confor mations in an aqueous environment and the computation of characteristi c ratios and structure factors. Finally, the oligomer confer mational behavior was studied in the presence of sodium benzenesulfonate using the particle mesh Ewald technique.