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This review covers the most recent developments using the Polymer Reference Interaction Site Model (PRISM) integral equation theory to study polymer melts and blends. Comparisons to computer simulations are presented that have isolated the deficiencies in the theory and led to improvements including the self-consistent approach where the theory is coupled with single chain Monte Carlo simulations...
Polymer reference interaction site model (PRISM) calculations and molecular dynamics (MD) simulations were carried out on poly(ethylene oxide) liquids using a force field of Smith, Jaffe, and Yoon. The intermolecular pair correlation functions and radius of gyration from theory were in very good agreement with MD simulations when the partial charges were turned off. When the charges were turned on,...
Molecular dynamics simulations in the NVT ensemble were performed for a repulsive system of bead-spring polymer chains with angle constraints. The diffusion coefficients of spherical penetrants were measured for different size penetrants as the angle constraints were varied. The scaling of the diffusion coefficient with penetrant size varies as a function of chain stiffness from liquid-like behavior...
The Wall PRISM theory of Yethiraj and Hall for calculating the distribution of a polymer liquid near a hard wall is generalised to the case of polymers with complex monomeric architectures, consisting of multiple sites. Results are shown for freely jointed chains, alkanes, isotactic polypropylene, polyisobutylene, and polydimethyl siloxane. It is found that the side chain groups in the substituted...
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