On material objectivity of intermolecular force in molecular dynamics (Q1700269)

The note is written in the lore specific to continuum/rational mechanics community. Hence the usage of terms like material objectivity, objective position or velocity, and ultimately the principle of material frame indifference. Basically, an argument is given towards extensions of the standard molecular dynamics methods to encompass damping or thermal effects, which depend on the velocities of the molecules involved. Another goal is to extend the list of constitutive functions by those of thermodynamic quantities like, e.g., temperature and pressure. The main observation results from the principle of material frame indifference, which effectively reduces the molecular system to that with intra-molecular forces only (that entails the notion of the objective relative velocity, instead of the standard relative velocity). The conclusion is that the pertinent constitutive functions need to be isotropic functions of relative position vectors and objective relative velocities.