On Molecular Modelling and Continuum Concepts

Abstract

Continuum concepts and field values are related to local (scale-dependent) spacetime atomistic averages. Spatial averaging is effected by both weighting function and cellular localisation procedures, and resulting forms of linear momentum balance are compared. The former yields a local balance directly, with several candidate interaction stress fields. The latter results in a global balance involving a traction field expressible in terms of an interaction stress tensor field. In both approaches the Cauchy stress incorporates distinct interaction and thermokinetic contributions. Inter alia are addressed physically-distinguished choices of weighting function; the scale-dependence of the boundary of a body, its motion and material points thereof; physical interpretations of various candidate interaction stress tensors; temporal averaging and material systems whose content changes with time; and the possible relevance of the latter to investigating a molecular context for configurational forces.