Authors: L.A. Pozhar
Affilation: University of Surrey, United Kingdom
Pages: 188 - 191
Keywords: statistical mechanics, nanosystems, transport properties, molecular simulations
A rigorous statistical mechanical theory of inhomogeneous fluids and molecular dynamics simulations are used to predict characteristic features of transport processes and the corresponding transport coefficients for a number of model nanoscale systems in terms of the system equilibrium structure factors. The obtained results confirm that the PG-theory supplies accurate charcterization of transport processes in nanosystems and can be effectively used as a basis for software development to control 3D nanoscale materials processing.