Force-field development for simulations of condensed phases

摘要

The focus of this review is on development of force fields for simulations of technologically important properties of fluids and materials. Of particular interest are models that can reproduce thermodynamic and transport properties over a broad range of temperatures and densities. Most existing force fields have been optimized to the configurational properties of isolated molecules and thermodynamic or structural properties of liquids near room temperature. Recently developed force fields are now available that also reproduce phase coexistence properties and critical parameters for selected systems, but they are not yet generally applicable to many systems of interest. Simulation methodologies for rapid determination of intermolecular potential parameters from experimental data are discussed. Two key unresolved questions remain, namely how to incorporate polarizability and other non-additive interactions, and the logistics of large-scale efforts to obtain parameters for broad classes of components.