Geometrically-Consistent Model Reduction of Polymer Chains in Solution. Application to Dissipative Particle Dynamics: Model Description

TL;DR

This paper presents a geometrically consistent model reduction framework for polymer chains in dissipative particle dynamics, significantly decreasing computational complexity while preserving key physical properties like size, pressure, and temperature.

Contribution

It introduces a novel geometrical coarse-graining method that reduces degrees of freedom in DPD simulations without losing essential thermodynamic properties.

Findings

Reduces particle count by over 20 times for high molecular weight chains.

Preserves phase equilibrium properties during coarse-graining.

Applicable to complex molecular systems with >200 beads per chain.

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).