Closure method for spatially averaged dynamics of particle chains

TL;DR

This paper introduces a novel closure method for mesoscale models of particle chains, enabling direct simulation of large systems by approximating stress functions from averaged quantities using regularization techniques.

Contribution

It develops a new closure approach utilizing ill-posed problem theory and regularization to approximate stress in mesoscale models of particle systems.

Findings

Zero-order approximation performs well with nearly constant velocity fluctuations.

The method allows direct mesoscale modeling without detailed particle trajectories.

Numerical results validate the effectiveness of the proposed closure technique.

Abstract

We study the closure problem for continuum balance equations that model mesoscale dynamics of large ODE systems. The underlying microscale model consists of classical Newton equations of particle dynamics. As a mesoscale model we use the balance equations for spatial averages obtained earlier by a number of authors: Murdoch and Bedeaux, Hardy, Noll and others. The momentum balance equation contains a flux (stress), which is given by an exact function of particle positions and velocities. We propose a method for approximating this function by a sequence of operators applied to average density and momentum. The resulting approximate mesoscopic models are systems in closed form. The closed from property allows one to work directly with the mesoscale equaitons without the need to calculate underlying particle trajectories, which is useful for modeling and simulation of large particle systems. The proposed closure method utilizes the theory of ill-posed problems, in particular iterative regularization methods for solving first order linear integral equations. The closed from approximations are obtained in two steps. First, we use Landweber regularization to (approximately) reconstruct the interpolants of relevant microscale quantitites from the average density and momentum. Second, these reconstructions are substituted into the exact formulas for stress. The developed general theory is then applied to non-linear oscillator chains. We conduct a detailed study of the simplest zero-order approximation, and show numerically that it works well as long as fluctuations of velocity are nearly constant.