dc.contributor.author | Thompson, Russell B. | |
dc.contributor.author | Sewell, Thomas | |
dc.contributor.author | Rasmussen, Kim | |
dc.contributor.author | Bedrov, Dmitry | |
dc.contributor.author | Smith, Grant | |
dc.date.accessioned | 2016-03-01 19:54:03 (GMT) | |
dc.date.available | 2016-03-01 19:54:03 (GMT) | |
dc.date.issued | 2007-10-08 | |
dc.identifier.uri | http://dx.doi.org/10.1063/1.2776261 | |
dc.identifier.uri | http://hdl.handle.net/10012/10301 | |
dc.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 | en |
dc.description.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. | en |
dc.description.sponsorship | This 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.language.iso | en | en |
dc.publisher | AIP Publishing | en |
dc.relation.ispartofseries | Journal of Chemical Physics;127 | en |
dc.subject | self-consistent field theory | en |
dc.subject | Bidirectional mapping | en |
dc.subject | polymer | en |
dc.title | Bidirectional mapping between self-consistent field theory and molecular dynamics | en |
dc.type | Article | en |
dcterms.bibliographicCitation | Thompson 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: 10.1063/1.2776261 | en |
uws.contributor.affiliation1 | Faculty of Science | en |
uws.contributor.affiliation2 | Physics and Astronomy | en |
uws.typeOfResource | Text | en |
uws.peerReviewStatus | Reviewed | en |
uws.scholarLevel | Faculty | en |