TY - JOUR

T1 - Consistent model reduction of polymer chains in solution in dissipative particle dynamics: Model description

AU - Moreno Chaparro, Nicolas

AU - Nunes, Suzana Pereira

AU - Calo, Victor M.

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2015/7/3

Y1 - 2015/7/3

N2 - We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.

AB - We introduce a framework for model reduction of polymer chain models for dissipative particle dynamics (DPD) simulations, where the properties governing the phase equilibria such as the characteristic size of the chain, compressibility, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required in traditional DPD representations to model equilibrium properties of systems with complex molecules (e.g., linear polymers). Based on geometrical considerations we explicitly account for the correlation between beads in fine-grained DPD models and consistently represent the effect of these correlations in a reduced model, in a practical and simple fashion via power laws and the consistent scaling of the simulation parameters. In order to satisfy the geometrical constraints in the reduced model we introduce bond-angle potentials that account for the changes in the chain free energy after the model reduction. Following this coarse-graining process we represent high molecular weight DPD chains (i.e., ≥200≥200 beads per chain) with a significant reduction in the number of particles required (i.e., ≥20≥20 times the original system). We show that our methodology has potential applications modeling systems of high molecular weight molecules at large scales, such as diblock copolymer and DNA.

UR - http://hdl.handle.net/10754/558875

UR - http://linkinghub.elsevier.com/retrieve/pii/S001046551500257X

UR - http://www.scopus.com/inward/record.url?scp=84942098021&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2015.06.012

DO - 10.1016/j.cpc.2015.06.012

M3 - Article

VL - 196

SP - 255

EP - 266

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

ER -