The first industrial fluid properties simulation challenge

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

DOI: 10.1016/J.FLUID.2018.04.001

关键词:

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

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