(741c) Modeling Transport Phenomena in Fluids with Molecular Simulation: Recent Advances and Future Prospects

This presentation discusses molecular dynamics modeling of transport properties (diffusion, viscosity, thermal conductivity, ionic conductivity) - emphasizing the past 10-20 years or so. Newer force fields have demonstrated nearly quantitative predictions in the sense that the force fields were developed based on equilibrium properties and transport properties were predicted. Methods for analyzing simulations to infer the properties have also advanced. The presentation reviews contributions from many researchers and conveys the extent to which molecular simulation of transport properties is now feasible and reliable for non-experts and large ranges of conditions and compound types.