Development of Force Fields: From Empiricism to Quantum Mechanics

A review of the evolution of force fields for chemical engineering applications is presented. In particular, it is emphasized how the development of force fields has progressed from parameterizing to properties of non-ideal gases (second virial coefficient and viscosity), to liquid-state properties, to vapor-liquid equilibria, to complete phase diagrams, and, most recently, to data obtained from quantum mechanical calculations. Successes and failures in force field development are discussed.