Molecular Dynamic Study of A Polymeric Solution (￥±). Solvent Effect

摘要

Molecular dynamic method has been applied to a single polymer chain immersed in a solvent. The interactions for the pairs, of two solvent molecules (SS), of a chain element and a solvent molecules (CS), and of two non-neighbor chain elements (CC) are given by the Lennard-Jones potential, and the interaction between two bonded chain elements is given by a harmonic potential. We changed the CS interaction parameter ュCS to 0.5, 1.0 and 2.0 times of the SS interaction ュSS. We calculated the pair correlation functions for the SS, CS, and CC pairs, end-to-end distance and radius of gyration with the varying ュCS parameters. The results showed that a phase separation occurs between the polymer and solvent in the 0.5 system where ュCS = 0.5 ュSS. The autocorrelation functions for end-to-end distance and radius of gyration were also calculated.