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Description of the Structure and Properties of Atactic Polystyrene Melt Using Integral Equation Theory
Author(s) -
ZHAO Lei,
LI YiGui,
ZHONG ChongLi
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790351
Subject(s) - prism , polystyrene , chemistry , intramolecular force , work (physics) , polymer , integral equation , microstructure , thermodynamics , polymer chemistry , crystallography , mathematical analysis , optics , physics , organic chemistry , mathematics
Abstract The polymer reference interaction site model (PRISM) integral equation theory was used to describe the structure and thermodynamic properties of atactic polystyrene (aPS) melt, in which the monomer of aPS is represented with an eight‐site model to characterize its microstructure. The intramolecular structure factors needed in the PRISM calculations were obtained from single chain MD simulations. The calculated results indicate that the results by the integral equation method agrees well with experiments, and can reflect the fine microscopic structure of real aPS melt. This work shows that the PRISM theory is a powerful tool for investigating the structure and properties of complex polymers.