Reviewing the roots of continuum formulations in molecular systems. Part II: Energy and angular momentum balance equations

Abstract

This paper is the second part of a series dedicated to reviewing the fundamental link between discrete and continuum formulations, which is established by space averaging followed by probability density averaging. On obtaining the continuum balance laws of mass and linear momentum in the part I, here the balance laws of angular momentum and energy are re-derived from a discrete (atomistic/molecular) description. Different approaches (explicit and implicit) for the consideration of the potential energy are reviewed. Thereby for the explicit approach ambiguous possibilities for the localization of the potential energy are briefly discussed. Thereby we conclude that the explicit approach is preferable from the practical application point of view, however it becomes cumbersome when applied to multi-body interactions systems, whereas the implicit approach has no ambiguity in the localization of the potential energy to each particle and is easily applicable to any multi-body potential. Possible solutions for continuum fluxes (couple stresses, heat flux) are postponed until part III of the series.