Restrictions in model reduction for polymer chain models in Dissipative Particle Dynamics
dc.contributor.author | Moreno, N. | |
dc.contributor.author | Nunes, S. | |
dc.contributor.author | Calo, Victor | |
dc.date.accessioned | 2017-03-24T11:53:54Z | |
dc.date.available | 2017-03-24T11:53:54Z | |
dc.date.created | 2017-03-23T06:59:54Z | |
dc.date.issued | 2014 | |
dc.identifier.citation | Moreno, N. and Nunes, S. and Calo, V. 2014. Restrictions in model reduction for polymer chain models in Dissipative Particle Dynamics. Procedia Computer Science. 29: pp. 728-739. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/51561 | |
dc.identifier.doi | 10.1016/j.procs.2014.05.065 | |
dc.description.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 ñ, 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. © The Authors. Published by Elsevier B.V. | |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/ | |
dc.title | Restrictions in model reduction for polymer chain models in Dissipative Particle Dynamics | |
dc.type | Conference Paper | |
dcterms.source.volume | 29 | |
dcterms.source.startPage | 728 | |
dcterms.source.endPage | 739 | |
dcterms.source.issn | 1877-0509 | |
dcterms.source.title | Procedia Computer Science | |
dcterms.source.series | Procedia Computer Science | |
curtin.note |
Paper presented at ICCS 2014: 14th International Conference on Computational Science | |
curtin.department | Department of Applied Geology | |
curtin.accessStatus | Open access |