The Industrial Fluid Properties Simulation Challenge

Published

March 1, 2004

Author(s)

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

Abstract

This poster describes the results, activities, and philosophy of the Industrial Fluids Simulation Challenge. The recently completed open competition challenged practitioners of molecular simulation to calculate accurate physical properties for pure materials and mixtures at specific state points. The chosen properties were vapor-liquid equilibria, density, and viscosity. It is anticipated that this competition will be a recurring event for the purpose of driving improvements in the practice of molecular simulation, formalizing methods for the evaluation and validation of simulation results with experimental data, and ensuring relevance of simulation activities to industrial needs. The goal of the first Industrial Fluid Properties Simulation Challenge was to obtain an in-depth and objective assessment of current abilities and inabilities in the prediction of physical properties for fluids with industrial relevance. With ten entries to the three problems, the contest ended recently with the announcement of the Champions at the 2002 Annual Meeting of the AIChE (Nov 3-8, 2002). Cash prizes were awarded from generous contributions by BP and The Dow Chemical Company. The Computational Molecular Science and Engineering Forum of the AIChE sponsored the contest and NIST administered the event. The paper summarizes the choice of contest problems, the results of the contest, and the elements of the second contest, ending in 2004.

Citation

Fluid Phase Equilibria

Volume

217

Issue

No. 1

Pub Type

Journals

Keywords

density, enthalpy of mixing, heat of vaporization, molecular simulation, solubility of gases in liquids, vapor-liquid equilibrium, viscosity

Citation

Mountain, R. , Case, F. , Chaka, A. , Friend, D. , Frurip, D. , Johnson, R. , Golab, J. , Kolar, P. , Moore, J. , Olson, J. , Schiller, M. and Storer, J. (2004), The Industrial Fluid Properties Simulation Challenge, Fluid Phase Equilibria (Accessed January 16, 2025)