TY - GEN
T1 - Restrictions in Model Reduction for Polymer Chain Models in Dissipative Particle Dynamics
AU - Moreno Chaparro, Nicolas
AU - Nunes, Suzana Pereira
AU - Calo, Victor M.
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014/6/6
Y1 - 2014/6/6
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/552387
UR - http://linkinghub.elsevier.com/retrieve/pii/S1877050914002427
UR - http://www.scopus.com/inward/record.url?scp=84902774952&partnerID=8YFLogxK
U2 - 10.1016/j.procs.2014.05.065
DO - 10.1016/j.procs.2014.05.065
M3 - Conference contribution
SP - 728
EP - 739
BT - Procedia Computer Science
PB - Elsevier BV
ER -