We obtain a kinetic description of spatially averaged dynamics of particle systems. Spatial averaging is one of the three types of averaging relevant within the Irwing-Kirkwood procedure (IKP), a general method for deriving macroscopic equations from
molecular models. The other two types, ensemble averaging and time averaging, have been extensively studied, while spatial averaging is relatively less understood. We show that the average density, linear momentum, and kinetic energy used in IKP can be obtained from a single average quantity, called the generating function. A kinetic equation for the generating function is obtained and tested numerically on Lennard-Jones oscillator chains.
The paper introduces a general framework for derivation of continuum equations governing meso-scale dynamics of large particle systems. The balance equations for spatial averages such as density, linear momentum, and energy were previously derived by
a number of authors. These equations are not in closed form because the stress and the heat flux cannot be evaluated without the knowledge of particle positions and velocities. We propose a closure method for approximating fluxes in terms of other meso-scale averages. The main idea is to rewrite the non-linear averages as linear convolutions that relate micro- and meso-scale dynamical functions. The convolutions can be approximately inverted using regularization methods developed for solving ill-posed problems. This yields closed form constitutive equations that can be evaluated without solving the underlying ODEs. We test the method numerically on Fermi-Pasta-Ulam chains with two different potentials: the classical Lennard-Jones, and the purely repulsive potential used in granular materials modeling. The initial conditions incorporate velocity fluctuations on scales that are smaller than the size of the averaging window. The results show very good agreement between the exact stress and its closed form approximation.
