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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 4, Number 2
BKCSDE 4(2)
February 20, 1983 

 
Title
Molecular Dynamic Study of A Polymeric Solution (Ⅱ). Solvent Effect
Author
In Joon Oh, Young Seek Lee, Taikyue Ree
Keywords
Abstract
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 εCS to 0.5, 1.0 and 2.0 times of the SS interaction εSS. We calculated the pair correlation functions for the SS, CS, and CC pairs, end-to-end distance and radius of gyration with the varying εCS parameters. The results showed that a phase separation occurs between the polymer and solvent in the 0.5 system where εCS = 0.5 εSS. The autocorrelation functions for end-to-end distance and radius of gyration were also calculated.
Page
87 - 91
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