Atomistic Simulation of Transport Phenomena in Simple and Complex Fluids and Fluid Mixtures

摘要: Computer simulations of fluids in thermal equilibrium can yield information on transport coefficients such as self—diffusion and interdiffusion coefficients, viscosity, conductivity. While the estimation from mean square displacements respective particles is rather straightforward, other less be based either an analysis time correlation functions appropriate collective variables, or nonequilibrium techniques where linear response to perturbations measured.