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dc.contributor.authorMoreno Chaparro, Nicolas
dc.contributor.authorNunes, Suzana Pereira
dc.contributor.authorCalo, Victor M.
dc.date.accessioned2015-07-05T12:29:03Z
dc.date.available2015-07-05T12:29:03Z
dc.date.issued2015-07-03
dc.identifier.citationConsistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description 2015 Computer Physics Communications
dc.identifier.issn00104655
dc.identifier.doi10.1016/j.cpc.2015.06.012
dc.identifier.urihttp://hdl.handle.net/10754/558875
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.
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S001046551500257X
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.2015.06.012
dc.subjectDissipative particle dynamics
dc.subjectCoarse graining
dc.subjectPolymer modeling
dc.titleConsistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description
dc.typeArticle
dc.contributor.departmentApplied Mathematics and Computational Science Program
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentEnvironmental Science and Engineering Program
dc.contributor.departmentNanostructured Polymeric Membrane Lab
dc.contributor.departmentNumerical Porous Media SRI Center (NumPor)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentWater Desalination and Reuse Research Center (WDRC)
dc.identifier.journalComputer Physics Communications
dc.eprint.versionPost-print
dc.identifier.arxividarXiv:1405.2763
kaust.personNunes, Suzana Pereira
kaust.personCalo, Victor M.
kaust.personMoreno Chaparro, Nicolas
refterms.dateFOA2017-06-30T00:00:00Z
dc.date.published-online2015-07-03
dc.date.published-print2015-11


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