Chapter 17 The Challenges in Developing Molecular Simulations of Fluid Properties for Industrial Applications

Publisher Summary This chapter examines the challenges faced in developing molecular simulations of fluid properties for industrial applications. Molecular simulation methods, both molecular dynamics and Monte Carlo, and computer speeds have developed to the point where it is possible to envision these methods as being able to provide reliable estimates of the thermal properties of industrially interesting fluids. These methods are considered to be one of the enabling technologies of computational chemistry that are expected to facilitate the application of chemical science knowledge of condensed phase properties in the chemical industry for conditions where experimental data are sparse. In molecular simulations, the potential functions describing the intermolecular interactions determine the way the phase space of a system is sampled, as well as being used to evaluate the physical properties of the system. For the sampling barrier, the short-term task is to critically evaluate the novel nonequilibrium methods. For the longer term, the challenge is to develop user-friendly simulation packages so that the learning curve cost of using simulations is reduced to a level that encourages industrial use.