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

DOI10.1016/J.CPC.2015.06.012MaRDI QIDQ525650zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Nicolas Moreno, Suzana P. Nunes, Victor M. Calo

Publication date 5 May 2017

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1405.2763

zbMATH Keywords

coarse grainingdissipative particle dynamicspolymer modeling

Mathematics Subject Classification ID

Statistical mechanics of polymers (82D60)

Abstract: We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces the number of degrees of freedom required to represent a particular system with complex molecules (e.g., linear polymers). Based on geometrical considerations we map fine-grained models to a reference state through a consistent scaling of the system, where short length and fast time scales are disregarded while the properties governing the phase equilibria are preserved. Following this coarse graining process we consistently represent high molecular weight DPD chains (i.e., >200 beads per chain) with a significant reduction in the number of particles required (i.e., > 20 times the original system).

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Cites work

• A numerical study of strongly overdamped Dissipative Particle Dynamics (DPD) systems
• Fast parallel algorithms for short-range molecular dynamics
• Simulation of diblock copolymer melts by dissipative particle dynamics

Cited in

(4)

• Varying the resolution of the rouse model on temporal and spatial scales: application to multiscale modeling of DNA dynamics
• Stochastic Mode Reduction for Particle-Based Simulation Methods for Complex Microfluid Systems
• Reduced order dynamic model for polysaccharides molecule attached to an atomic force microscope
• Dimensional reduction for generalized continuum polymers

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