The fourth industrial fluid properties simulation challenge

• Published in: Fluid phase equilibria 2008-12, Vol.274 (1), p.2-9
• Main Authors: Case, Fiona H., Brennan, John, Chaka, Anne, Dobbs, Kerwin D., Friend, Daniel G., Gordon, Peter A., Moore, Jonathan D., Mountain, Raymond D., Olson, James D., Ross, Richard B., Schiller, Martin, Shen, Vincent K., Stahlberg, Eric A.
• Format: Article
• Language: English
• Subjects: Chemical thermodynamics; Chemistry; Exact sciences and technology; Force field; General and physical chemistry; General. Theory; Intermolecular potential; Molecular simulation; Simulation challenge
• ISSN: 0378-3812; 1879-0224
• DOI: 10.1016/j.fluid.2008.05.009

The primary goal of the fourth industrial fluid properties simulation challenge was to test the transferability of molecular simulation methods and intermolecular potentials (force fields) when applied to a wide variety of physical properties for a given industrially relevant small molecule. Force field parameters are often developed for, tested with, and applied to a relatively limited range property types. Methods that are able to predict a broad range of properties may be more useful for practical application in an industrial setting. To address this primary goal, entrants were challenged to develop new intermolecular potential models for ethylene oxide (EO) and to us they predict a variety of physical properties. The predictions were judged by comparison to a set of benchmark values established based on peer-reviewed scientific literature and highly regarded property databases, and the results were generally excellent. A secondary objective was to assess the variability of those property predictions when performed by different researchers using the same force field (a “round-robin” experiment). To address this goal, entrants were challenged to calculate the same set of properties for a specific EO potential model from the literature, and good consistency was found between the predictions of most of the entrants.