https://scholars.lib.ntu.edu.tw/handle/123456789/410515
標題: | Molecular dynamics study of the effect of solvent types on the dynamic properties of polymer chains in solution | 作者: | Tung K.-L. Lu K.-T. Ruaan R.-C. Lai J.-Y. |
關鍵字: | COMPASS force field;Molecular dynamics simulation;PMMA membrane;Polymeric solution;Solvent effect | 公開日期: | 2006 | 卷: | 192 | 期: | 1-3 | 起(迄)頁: | 380-390 | 來源出版物: | Desalination | 摘要: | The 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. |
URI: | https://scholars.lib.ntu.edu.tw/handle/123456789/410515 | ISSN: | 00119164 | DOI: | 10.1016/j.desal.2005.07.043 |
顯示於: | 化學工程學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。