Molecular dynamics study of the effect of solvent types on the dynamic properties of polymer chains in solution

摘要: The effect of types solvent on the dynamic properties atactic poly(methyl methacrylate)s (a-PMMA)s chains in solution was studied by a molecular dynamics simulation technique with condensed-phase optimized potentials for atomistic studies (COMPASS) force field. Five kinds casting molecules were randomly embedded into a-PMMA matrix to construct various simulated solutions based upon experimentally obtained densities. polymer such as mean-square end-to-end distance , radius gyration and asphericity ratio / analyzed. Simulated results revealed that increased increase dipole moment surrounded molecules. showed high correlation weight solvents. Furthermore, radial distribution function H-H atomic pairs system indicated expansion chain depends mainly conformation instead interaction between functional group