Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model

Journal of the Brazilian Chemical Society

Josefredo R. Pliego Jr.¹ 

关键词: dielectric continuum;    free energy;    solubility;    solubility;    partition equilibrium;    liquid-liquid equilibrium;   

DOI  :  10.5935/0103-5053.20150137

来源: SciELO

【 摘 要 】

It is proposed a new expression for the β parameter in the regular solution theory, using the solvation free energy concept instead of the solubility parameter. This modified regular solution theory can be applied for any liquid mixture combined with any method for solvation free energy calculation. The new approach was tested in fifteen liquid mixtures using the solvation model density (SMD) continuum solvation model and has successfully predicted the phase behavior, with exception of water-acetonitrile mixture. This flaw can be attributed to the microheterogeneity of this system. The main advantage of the present approach is a fast prediction of phase separation.

【 授权许可】

CC BY   
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