[R15] Challenges in the development of transferable force fields for phase equilibrium calculations

 J.I. Siepmann

in "Report on Forum 2000: Fluid Properties for New Technologies, Connecting Virtual Design with Physical Reality", NIST Special Publications, Vol. 975 Eds. J.C. Rainwater, D.G. Friend, H.H.J.M. Hanley, A.H. Harvey, C.D. Holcomb, A. Laesecke, J. Magee, and C. Muzny, NIST: Boulder, CO, 2001, pp. 110-112

Publication Abstract

Forum 2000, which addressed the present needs and priorities for thermophysical properties measurements, was held June 29, 2000, at the 14th Symposium for Thermophysical Properties in Boulder, Colorado. Seven distinguished experts presented overviews of issues related to a wide variety of subjects, and three discussion periods were held. This report documents in detail those overviews and discussion periods. Topics included whetehr simulation can replace experiment, properties needs for new miniaturization technologies, urgent problems such as nuclear waste cleanup, data needs for electrolyte systems and new generations of electric power plants, and data needs for unconventional materials such as molten metals and soft solids. Also included in this report are invited essays on issues raised at the Forum by panelists, audience participants, and other experts in thermodynamics.

Challenges in the development of transferable force fields for phase equilibrium calculations