Restrictions in model reduction for polymer chain models in Dissipative Particle Dynamics

by N. Moreno, S. Nunes, V.M. Calo
Year: 2014 ISSN: DOI10.1016/j.procs.2014.05.065

Bibliography

Restrictions in model reduction for polymer chain models in Dissipative Particle Dynamics
N. Moreno, S. Nunes, V.M. Calo
Procedia Computer Science, 29, pp. 728-739, (2014)

Abstract

Pub_2014_RMR

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.

Keywords

Dissipative particle dynamics Polymer solutions Coarse graining Chain conformation