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The First Industrial Fluid Properties Simulation Challenge

Published

Author(s)

F Case, Anne M. Chaka, Daniel G. Friend, David Frurip, J Golab, R Johnson, J Moore, Raymond D. Mountain, J Olson, Martin Schiller, J Storer

Abstract

The Industrial Fluid Properties Simulation Challenge [1] was established to promote the use of molecular simulation methods to predict industrially relevant materials properties. The organizing committee (the authors of this paper) also wished to establish reliable comparisons between the available methods, which could assist modelers in choosing the most appropriate approach for a particular property or system. The Challenge was open to anyone outside of the institutions or companies represented on the organizing committee. Entries were received from three commercial companies, one national lab, and a number of universities. In this first Challenge, participants were asked to predict vapor-liquid equilibria, densities, and viscosities for a specified set of organic fluids, mixtures and aqueous solutions. Accurate experimental measurements of the specified properties were obtained by teams at NIST and The Dow Chemical Company. Entries were judged primarily on the agreement between predicted and experimental data, although the judging teams also awarded a portion of their score based on a more qualitative assessment of the true predictability of the method. Most of the groups that accepted the Challenge only entered one of the sections. Only one team attempted predictions in all three sections of the contest. This indicates the challenging nature of the problems, and the current state-of-the-art for molecular simulations. We would like to recognize the significant efforts made by all the entrants. Their work (summarized in this paper, and described in greater detail in the papers contributed by most of the contestants to this special edition of FPE) has made a significant contribution to the objectives of the Challenge during its first year. Building on this success we plan a Second Industrial Fluid Properties Challenge, and welcome your suggestions for suitable Challenge problems.
Citation
Fluid Phase Equilibria
Volume
217
Issue
No. 1

Keywords

density, method of calculation, molecular simulation, vapour-liquid equilibria, viscosity

Citation

Case, F. , Chaka, A. , Friend, D. , Frurip, D. , Golab, J. , Johnson, R. , Moore, J. , Mountain, R. , Olson, J. , Schiller, M. and Storer, J. (2004), The First Industrial Fluid Properties Simulation Challenge, Fluid Phase Equilibria (Accessed July 19, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created February 29, 2004, Updated October 12, 2021