Bubble point pressure estimates from Gibbs ensemble simulations |
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| Authors: | A
zgür Yazayd&#x;n Marcus G Martin |
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| Institution: | aComputational Bioscience Department, Sandia National Laboratories, P.O. Box 5800, Mail Stop 0895, Albuquerque, NM 7185-0895, USA |
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| Abstract: | Bubble pressure points of ethanol–1,1,1,2,3,3,3-heptafluoropropane (HFC-227ea refrigerant) mixtures from the third Industrial Fluid Properties Simulation Challenge are computed using publicly available molecular simulation software. Several published force fields are compared against the known answers provided in the contest guidelines and the best force fields are used to make predictions for the unknown results. |
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| Keywords: | Monte Carlo Gibbs ensemble Bubble point pressure |
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