PRISM theory of the structure, thermodynamics, and phase transitions of polymer liquids and alloys

KS Schweizer, JG Curro - Atomistic modeling of physical properties, 2006 - Springer
The recent development of a microscopic theory of the equilibrium properties of polymer
solutions, melts and alloys based on off-lattice Polymer Reference Interaction Site Model …

SANS from homogeneous polymer mixtures: A unified overview

B Hammouda - Polymer Characteristics, 2005 - Springer
An overview of various modeling methods used to understand small angle neutron
scattering (SANS) data from homogeneous polymer systems is presented. First, calculations …

Modeling and simulations of polymers: a roadmap

TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …

Polymer-polymer phase behavior

FS Bates - Science, 1991 - science.org
Different polymers can be combined into a single material in many ways, which can lead to a
wide range of phase behaviors that directly influence the associated physical properties and …

Deriving effective mesoscale potentials from atomistic simulations

D Reith, M Pütz, F Müller‐Plathe - Journal of computational …, 2003 - Wiley Online Library
We demonstrate how an iterative method for potential inversion from distribution functions
developed for simple liquid systems can be generalized to polymer systems. It uses the …

Integral equation theories of the structure, thermodynamics, and phase transitions of polymer fluids

KS Schweizer, JG Curro - Advances in Chemical Physics, 1997 - Wiley Online Library
Condensed polymeric fluids exhibit a rich and complex set of experimental phenomena
associated with the combined influences of local, systemspecific monomer structure and …

Microscopic theory of the dynamics of polymeric liquids: General formulation of a mode–mode‐coupling approach

KS Schweizer - The Journal of chemical physics, 1989 - pubs.aip.org
A formally exact, nonlinear generalized Langevin equation (GLE) for a flexible probe
polymer in a dense melt has been derived using molecular phase space kinetic theory and …

Thermodynamics of Block Copolymers with and without Salt

AA Teran, NP Balsara - The Journal of Physical Chemistry B, 2014 - ACS Publications
Ion-containing block copolymers are of interest for applications such as electrolytes in
rechargeable lithium batteries. The addition of salt to these materials is necessary to make …

Effect of monomer structure and compressibility on the properties of multicomponent polymer blends and solutions: 1. Lattice cluster theory of compressible systems

J Dudowicz, KF Freed - Macromolecules, 1991 - ACS Publications
The lattice cluster theory is extended to describe multicomponent mixturesof polymers with
monomers that have internal structuresand therefore extend over several lattice sites. One or …

The estimation of mechanical properties of polymers from molecular structure

JT Seitz - Journal of applied polymer science, 1993 - Wiley Online Library
The use of semiempirical and empirical relationships have been developed to estimate the
mechanical properties of polymeric materials. Based on these relationships, properties can …