Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

Handle URI:
http://hdl.handle.net/10754/558875
Title:
Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description
Authors:
Moreno Chaparro, Nicolas ( 0000-0002-6713-8296 ) ; Nunes, Suzana Pereira ( 0000-0002-3669-138X ) ; Calo, Victor M. ( 0000-0002-1805-4045 )
Abstract:
We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.
KAUST Department:
Water Desalination and Reuse Research Center (WDRC); Center for Numerical Porous Media (NumPor); Applied Mathematics and Computational Science Program; Earth Science and Engineering Program
Citation:
Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description 2015 Computer Physics Communications
Publisher:
Elsevier BV
Journal:
Computer Physics Communications
Issue Date:
30-Jun-2015
DOI:
10.1016/j.cpc.2015.06.012
Type:
Article
ISSN:
00104655
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S001046551500257X
Appears in Collections:
Articles; Applied Mathematics and Computational Science Program; Earth Science and Engineering Program; Water Desalination and Reuse Research Center (WDRC)

Full metadata record

DC FieldValue Language
dc.contributor.authorMoreno Chaparro, Nicolasen
dc.contributor.authorNunes, Suzana Pereiraen
dc.contributor.authorCalo, Victor M.en
dc.date.accessioned2015-07-05T12:29:03Zen
dc.date.available2015-07-05T12:29:03Zen
dc.date.issued2015-06-30en
dc.identifier.citationConsistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description 2015 Computer Physics Communicationsen
dc.identifier.issn00104655en
dc.identifier.doi10.1016/j.cpc.2015.06.012en
dc.identifier.urihttp://hdl.handle.net/10754/558875en
dc.description.abstractWe introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.en
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S001046551500257Xen
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Computer Physics Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computer Physics Communications, 30 June 2015. DOI: 10.1016/j.cpc.2015.06.012en
dc.subjectDissipative particle dynamicsen
dc.subjectCoarse grainingen
dc.subjectPolymer modelingen
dc.titleConsistent model reduction of polymer chains in solution in dissipative particle dynamics: Model descriptionen
dc.typeArticleen
dc.contributor.departmentWater Desalination and Reuse Research Center (WDRC)en
dc.contributor.departmentCenter for Numerical Porous Media (NumPor)en
dc.contributor.departmentApplied Mathematics and Computational Science Programen
dc.contributor.departmentEarth Science and Engineering Programen
dc.identifier.journalComputer Physics Communicationsen
dc.eprint.versionPost-printen
kaust.authorNunes, Suzana Pereiraen
kaust.authorCalo, Victor M.en
kaust.authorMoreno Chaparro, Nicolasen
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