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The Ninth Industrial Fluid Properties Simulation Challenge

Published

Author(s)

Jonathan D. Moore, Raymond D. Mountain, Richard B. Ross, Vincent K. Shen, Daniel W. Siderius, Kenneth D. Smith

Abstract

The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure. In particular, the challenge featured water/oil IFT where the oil was n dodecane, toluene, or a 50:50 n-dodecane/toluene blend at 1.825 MPa and temperatures in the range of 383 K to 443 K. Seven entries were received including approaches such as molecule dynamics (MD) and Monte Carlo (MC) simulations, COSMO-RS, and iSAFT, and they were judged by comparison to dynamic drop tensiometer benchmark data. The quality of predictions varied among the entries between approximately 20 % and 70 % of the total points possible with the entries based on MD and MC having the highest scores in most cases. As is often the case in molecular modeling predictions of physical properties, the entries tended to do a good job of predicting relative trends even if they did not predict quantitatively accurate absolute values.
Citation
Fluid Phase Equilibria
Volume
476

Keywords

interfacial tension, molecular modeling

Citation

Moore, J. , Mountain, R. , Ross, R. , Shen, V. , Siderius, D. and Smith, K. (2018), The Ninth Industrial Fluid Properties Simulation Challenge, Fluid Phase Equilibria, [online], https://doi.org/10.1016/j.fluid.2018.04.001 (Accessed July 31, 2021)
Created May 1, 2018, Updated November 10, 2018