Tung K.-L.Lu K.-T.Ruaan R.-C.Lai J.-Y.2019-05-242019-05-24200600119164https://scholars.lib.ntu.edu.tw/handle/123456789/410515The effect of types of solvent on the dynamic properties of atactic poly(methyl methacrylate)s (a-PMMA)s chains in solution was studied by a molecular dynamics simulation technique with the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) force field. Five kinds of casting solvent molecules were randomly embedded into the a-PMMA matrix to construct various types of simulated a-PMMA solutions based upon experimentally obtained densities. The dynamic properties of polymer chains such as mean-square end-to-end distance <R2>, mean-square radius of gyration <S2>, and asphericity ratio <R2>/<S2> of polymer chains were analyzed. Simulated results revealed that the <R2> of the a-PMMA chains increased with the increase of the dipole moment of the surrounded solvent molecules. The asphericity ratio of polymer chains showed a high correlation to the molecular weight of solvents. Furthermore, the simulated radial distribution function of H-H atomic pairs in the system of a-PMMA solutions indicated that the expansion of a polymer chain depends mainly on the conformation of solvent molecules instead of the interaction between the polymer chain and the functional group on solvent molecules. ? 2006.COMPASS force fieldMolecular dynamics simulationPMMA membranePolymeric solutionSolvent effectjournal article10.1016/j.desal.2005.07.0432-s2.0-33646132538https://www.scopus.com/inward/record.uri?eid=2-s2.0-33646132538&doi=10.1016%2fj.desal.2005.07.043&partnerID=40&md5=04ddff5bf7a8c435ddc4d3244429a6e1