Reviewing the roots of continuum formulations in molecular systems. Part III: Stresses, couple stresses, heat fluxes

Abstract

This contribution is the third part in a series devoted to the fundamental link between discrete particle systems and continuum descriptions. The basis for such a link is the postulation of the primary continuum fields such as density and kinetic energy in terms of atomistic quantities using space and probability averaging. In this part, solutions to the flux quantities (stress, couple stress, and heat flux), which arise in the balance laws of linear and angular momentum, and energy are discussed based on the Noll’s lemma. We show especially that the expression for the stress is not unique. Integrals of all the fluxes over space are derived. It is shown that the integral of both the microscopic Noll–Murdoch and Hardy couple stresses (more precisely their potential part) equates to zero. Space integrals of the Hardy and the Noll–Murdoch Cauchy stress are equal and symmetric even though the local Noll–Murdoch Cauchy stress is not symmetric. Integral expression for the linear momentum flux and the explicit heat flux are compared to the virial pressure and the Green–Kubo expression for the heat flux, respectively. It is proven that in the case when the Dirac delta distribution is used as kernel for spatial averaging, the Hardy and the Noll–Murdoch solution for all fluxes coincide. The heat fluxes resulting from both the so-called explicit and implicit approaches are obtained and compared for the localized case. We demonstrate that the spatial averaging of the localized heat flux obtained from the implicit approach does not equate to the expression obtained using a general averaging kernel. In contrast this happens to be true for the linear momentum flux, i.e. the Cauchy stress.