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dc.contributor.authorThompson, Russell B.
dc.contributor.authorSewell, Thomas
dc.contributor.authorRasmussen, Kim
dc.contributor.authorBedrov, Dmitry
dc.contributor.authorSmith, Grant 19:54:03 (GMT) 19:54:03 (GMT)
dc.descriptionCopyright (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
dc.description.abstractA 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.en
dc.description.sponsorshipThis work was supported by the Los Alamos National Laboratory Exploratory Research component of the Laboratory Directed Research and Development program. This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52–06NA25396.en
dc.publisherAIP Publishingen
dc.relation.ispartofseriesJournal of Chemical Physics;127en
dc.subjectself-consistent field theoryen
dc.subjectBidirectional mappingen
dc.titleBidirectional mapping between self-consistent field theory and molecular dynamicsen
dcterms.bibliographicCitationThompson Russell, Sewell Thomas, Rasmussen Kim, Bedrov Dmitry, SmithGrant. (2007). Bidirectional mapping between self-consistent field theory and molecular dynamics, Journal of Chemical Physics, 127. doi: 10.1063/1.2776261en
uws.contributor.affiliation1Faculty of Scienceen
uws.contributor.affiliation2Physics and Astronomyen

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