Reviewing the roots of continuum formulations in molecular systems. Part I: Particle dynamics, statistical physics, mass and linear momentum balance equations

Abstract

The link between atomistic quantities and continuum fields has been the subject of research for at least half a century. Nevertheless, there are still many open questions and misleading discussions in the literature. Therefore, based on the fundamental principles of classical mechanics and statistical physics we construct the basic framework for the link between the atomistic and continuum worlds. In doing so, considerable attention is paid to the central force decomposition and multi-body potentials, balance of angular momentum for the system of particles and its relationship to the extended third Newton axiom and the difference between the theorem of change of kinetic energy and the energy balance law. A number of general theorems related to the convolution properties of statistically averaged quantities, as well as their rates are also proven. These theorems make the derivation of balance equations far simpler when compared to the approaches used by others. Such theorems also make the link between space–time averaging and space–probability averaging more transparent. In this contribution the balance laws of mass and linear momentum are derived. The remaining balance laws of angular momentum and energy as well as the particular forms of fluxes, such as the stress, are discussed in the follow-up contributions of this series.