期刊
FLUID PHASE EQUILIBRIA
卷 367, 期 -, 页码 109-116出版社
ELSEVIER
DOI: 10.1016/j.fluid.2014.01.032
关键词
Phase equilibria; Infinite dilution activity coefficient; Prediction; Dispersive interaction; COSMO-SAC
资金
- Alexander von Humboldt Stiftung
A term to consider the contribution of the dispersive interactions to the non-ideality of mixtures is introduced into the COSMO-SAC model on the basis of molecular simulation data from classical model force fields. This dispersion term is a one-constant Margules equation, where the constant is determined from the molecular dispersion parameter of the components. Furthermore, an atomic contribution method is proposed to calculate the dispersion parameter for a given molecule. For binary systems containing molecules consisting of C, H, N, O, F and Cl atoms, a total of 13 global parameters is introduced with the COSMO-SAC-dsp model. These parameters are obtained from regression to a large training set of binary vapor-liquid equilibrium (VLE) data from experiment. The overall deviations for VLE calculations on this training set are reduced by 25% in terms of the vapor pressure and 12% in terms of the vapor phase mole fraction. This dispersion term can provide a significant improvement for infinite dilution activity coefficient predictions, where the accuracy was increased by around 33%. (C) 2014 Elsevier B.V. All rights reserved.
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