期刊
FLUID PHASE EQUILIBRIA
卷 297, 期 1, 页码 90-97出版社
ELSEVIER
DOI: 10.1016/j.fluid.2010.06.011
关键词
COSMO-SAC; Vapor-liquid equilibria; Liquid-liquid equilibria; Prediction; Solvation
资金
- National Science Council of Taiwan [NSC 98-2221-E-002-087-MY3, NSC 97-2917-1-002-118]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [0853685] Funding Source: National Science Foundation
The COSMO-SAC model has been revised for a better description of the nonideality of liquid mixtures, and thus more accurate predictions of both vapor-liquid equilibrium (VLE) and liquid-liquid equilibrium (LLE). Two major modifications are introduced. First, the electrostatic interaction parameter is made temperature-dependent, which is important in LLE predictions for non-hydrogen-bonding systems. Second, the variation in the strength of hydrogen-bonding interactions involving different types of functional groups is treated using separate sigma-profiles. The overall RMS error in LLE predictions of 278 binary mixtures (4281 data points) from the new model is 0.1047, which is 30% lower than that from the original COSMO-SAC (0.1446), 10% lower from that of UNIFAC-LLE (0.1161), and comparable to that from the modified UNIFAC model (0.1048). The accuracy in VLE predictions is also improved. The average deviation in total pressure at a fixed liquid composition is 6.54% and the overall average deviation in vapor phase composition is 2.57% for 1338 binary mixtures, compared to 7.25% and 2.83% from the original model. (C) 2010 Elsevier B.V. All rights reserved.
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