Bidirectional mapping between self-consistent field theory and molecular dynamics
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Date
2007-10-08
Authors
Thompson, Russell B.
Sewell, Thomas
Rasmussen, Kim
Bedrov, Dmitry
Smith, Grant
Journal Title
Journal ISSN
Volume Title
Publisher
AIP Publishing
Abstract
A bidirectional mapping scheme that bridges particle-based and field-based descriptions for
polymers is presented. Initial application is made to immiscible homopolymer blends. The forward
mapping (upscaling) approach is based on the use of molecular dynamics simulations to calculate
interfacial density profiles for polymer molecular weights that can be readily relaxed using standard
simulation methods. These profiles are used to determine the optimal, effective interaction
parameter that appears in the one-parameter self-consistent field theory treatment employed in the
present work. Reverse mapping from a field representation to a particle-based description is
accomplished by the application of a density-biased Monte Carlo method that generates
representative chain configurations in the blend using statistical weights derived from fields
obtained from self-consistent field theory.
Description
Copyright (2007) AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP
Publishing.
The following article appeared in Journal of Chemical Physics 127 and may be found at http://dx.doi.org.proxy.lib.uwaterloo.ca/10.1063/1.2776261
Keywords
self-consistent field theory, Bidirectional mapping, polymer