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Abstract

Molecular modeling of microstructure and thermodynamics of bulk and
inhomogeneous polymer systems

by

Shekhar Jain

Modeling of thermodynamics and microstructure of polymer systems is important
in their production, processing, and applications. Success in modeling these systems
is contingent upon the ability of the molecular model to describe specific interactions,
and capture the size and shape effects. Molecular models for polymers are divided
into areas that separately focus on the bulk and inhomogeneous aspects of polymer
systems.

In current work, a new equation of state (EOS) based on Wertheim’s thermo-
dynamic perturbation theory (TPTl) has been developed for bulk polymer systems.
Treating the polymeric fluid as a fluid mixture of associating spheres in the limit
of complete association, the EOS more accurately accounts for the architecture and
interactions of the polymer molecules. The EOS accurately predicts the phase be-
havior of bulk polymer systems over the whole range of polymer weight fractions in
comparison to previous theoretical approaches, and the improvement is significant
near the critical region.

For inhomogeneous polymer systems, a new density functional theory (DFT) based
on TPTl has been developed. The DFT derived in terms of the segment density, offers

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