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dc.contributor.authorMoreno Chaparro, Nicolas
dc.contributor.authorNunes, Suzana Pereira
dc.contributor.authorCalo, Victor M.
dc.date.accessioned2015-05-06T13:30:28Z
dc.date.available2015-05-06T13:30:28Z
dc.date.issued2014-06-06
dc.identifier.citationRestrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics 2014, 29:728 Procedia Computer Science
dc.identifier.issn18770509
dc.identifier.doi10.1016/j.procs.2014.05.065
dc.identifier.urihttp://hdl.handle.net/10754/552387
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.
dc.publisherElsevier BV
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S1877050914002427
dc.rightsArchived with thanks to Procedia Computer Science. http://creativecommons.org/licenses/by-nc-nd/3.0/
dc.subjectDissipative Particle Dynamics
dc.subjectpolymer solutions
dc.subjectcoarse graining
dc.subjectchain conformation
dc.titleRestrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics
dc.typeConference Paper
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.journalProcedia Computer Science
dc.conference.date2014-06-10 to 2014-06-12
dc.conference.name14th Annual International Conference on Computational Science, ICCS 2014
dc.conference.locationCairns, QLD, AUS
dc.eprint.versionPublisher's Version/PDF
kaust.personNunes, Suzana Pereira
kaust.personCalo, Victor M.
kaust.personMoreno Chaparro, Nicolas
refterms.dateFOA2018-06-14T06:11:37Z
dc.date.published-online2014-06-06
dc.date.published-print2014


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