A method for estimating the interactions in dissipative particle dynamics from particle trajectories

TL;DR

This paper presents a novel method to accurately determine stochastic and dissipative interactions in dissipative particle dynamics models from particle trajectories, enabling better coarse-grained simulations.

Contribution

The authors develop a new approach based on the Mori-Zwanzig projection to reconstruct all forces in DPD models from trajectory data, including stochastic interactions.

Findings

Successfully reconstructs DPD interactions from phase space trajectories

Demonstrates the method on simulated DPD systems

Discusses applicability to real systems with finite time scale separation

Abstract

We introduce a method for determining the functional form of the stochastic and dissipative interactions in a dissipative particle dynamics (DPD) model from projected phase space trajectories. The DPD model is viewed as a coarse graining of a detailed dynamics that displays a clear time scale separation. Based on the Mori-Zwanzig projection operator method we derive a consistency equation for the stochastic interaction in DPD. The consistency equation can be solved by an iterative boot strapping procedure. Combined with standard techniques for estimating the conservative interaction, our method makes it possible to reconstruct all the forces in a coarse grained DPD model. We demonstrate how the method works by recreating the interactions in a DPD model from its phase space trajectory. Furthermore, we discuss how our method can be used in realistic systems with finite time scale separation.