APPLICATION OF MOLECULAR-DYNAMICS TO MACROSCOPIC-PARTICLES

The development of molecular dynamics research is briefly reviewed with emphasis on current non-equilibrium computational techniques used to calculate transport coefficients in systems of polyatomic molecules. The authors are using two-dimensional models in a study of non-equilibrium shearing flow of granular materials. Several verification calculations and tests have confirmed the ability of these computer models to predict the dynamic interactions of macroscopic particles. Preliminary results from shearing flow calculations and corresponding laboratory tests are also in qualitative agreement. Plans for a quantitative study of shear stress dependence on shear rate and other parameters are discussed.