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The present theoretical approach to rubberlike elasticity is novel in that it utilizes the wealth of information which rotational isomeric state theory provides on the spatial configurations of chain… (More)

We modeled the effects of temperature, degree of polymerization, and surface coverage on the equilibrium structure of tethered poly(N-isopropylacrylamide) chains immersed in water. We employed a… (More)

The effects of sequential cross-linking and scission of polymer networks formed in two states of strain are investigated using molecular dynamics simulations. Two-stage networks are studied in which… (More)

The reference interaction site model (RISM) integral‐equation approach to polymeric liquids is generalized to allow a self‐consistent determination of single‐chain and intermolecular pair… (More)

A general theory is developed for the equilibrium structure of dense polymer melts. This theory is based on an integral equation approach developed by Chandler and co-workers for molecular liquids.… (More)

Reversible work, also known as the potential of mean force, is used to map explicit atom (EA) onto united atom (UA) potentials for CH, CH 2 , CH 3 , and CH 4 sites. These UA potentials are found to… (More)

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… (More)

Self-consistent polymer reference interaction site model (PRISM) calculations and molecular dynamics (MD) simulations were performed for a blend of isotactic polypropylene (iPP) and polyethylene (PE)… (More)

We employ density functional methods to derive an integral equation for the two‐point intermolecular correlation function in molecular liquids. This radial distribution function is expressed as a two… (More)