Restrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics

Handle URI:
http://hdl.handle.net/10754/552387
Title:
Restrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics
Authors:
Moreno Chaparro, Nicolas ( 0000-0002-6713-8296 ) ; Nunes, Suzana Pereira ( 0000-0002-3669-138X ) ; Calo, Victor M. ( 0000-0002-1805-4045 )
Abstract:
We model high molecular weight homopolymers in semidilute concentration via Dissipative Particle Dynamics (DPD). We show that in model reduction methodologies for polymers it is not enough to preserve system properties (i.e., density ρ, pressure p, temperature T, radial distribution function g(r)) but preserving also the characteristic shape and length scale of the polymer chain model is necessary. In this work we apply a DPD-model-reduction methodology for linear polymers recently proposed; and demonstrate why the applicability of this methodology is limited upto certain maximum polymer length, and not suitable for solvent coarse graining.
KAUST Department:
Environmental Science and Engineering Program; Water Desalination and Reuse Research Center (WDRC); Applied Mathematics and Computational Science Program; Numerical Porous Media SRI Center (NumPor); Earth Science and Engineering Program
Citation:
Restrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics 2014, 29:728 Procedia Computer Science
Publisher:
Elsevier BV
Journal:
Procedia Computer Science
Conference/Event name:
14th Annual International Conference on Computational Science, ICCS 2014
Issue Date:
6-Jun-2014
DOI:
10.1016/j.procs.2014.05.065
Type:
Conference Paper
ISSN:
18770509
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S1877050914002427
Appears in Collections:
Conference Papers; Environmental Science and Engineering Program; 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.accessioned2015-05-06T13:30:28Zen
dc.date.available2015-05-06T13:30:28Zen
dc.date.issued2014-06-06en
dc.identifier.citationRestrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics 2014, 29:728 Procedia Computer Scienceen
dc.identifier.issn18770509en
dc.identifier.doi10.1016/j.procs.2014.05.065en
dc.identifier.urihttp://hdl.handle.net/10754/552387en
dc.description.abstractWe model high molecular weight homopolymers in semidilute concentration via Dissipative Particle Dynamics (DPD). We show that in model reduction methodologies for polymers it is not enough to preserve system properties (i.e., density ρ, pressure p, temperature T, radial distribution function g(r)) but preserving also the characteristic shape and length scale of the polymer chain model is necessary. In this work we apply a DPD-model-reduction methodology for linear polymers recently proposed; and demonstrate why the applicability of this methodology is limited upto certain maximum polymer length, and not suitable for solvent coarse graining.en
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S1877050914002427en
dc.rightsArchived with thanks to Procedia Computer Science. http://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.subjectDissipative Particle Dynamicsen
dc.subjectpolymer solutionsen
dc.subjectcoarse grainingen
dc.subjectchain conformationen
dc.titleRestrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamicsen
dc.typeConference Paperen
dc.contributor.departmentEnvironmental Science and Engineering Programen
dc.contributor.departmentWater Desalination and Reuse Research Center (WDRC)en
dc.contributor.departmentApplied Mathematics and Computational Science Programen
dc.contributor.departmentNumerical Porous Media SRI Center (NumPor)en
dc.contributor.departmentEarth Science and Engineering Programen
dc.identifier.journalProcedia Computer Scienceen
dc.conference.date2014-06-10 to 2014-06-12en
dc.conference.name14th Annual International Conference on Computational Science, ICCS 2014en
dc.conference.locationCairns, QLD, AUSen
dc.eprint.versionPublisher's Version/PDFen
kaust.authorNunes, Suzana Pereiraen
kaust.authorCalo, Victor M.en
kaust.authorMoreno Chaparro, Nicolasen
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