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Introduction
The prediction of the behavior of mixtures in liquid or vapor phase, including the phase equilibrium, is interesting to Chemical Engineering. Usually this task is executed with models that rely heavily on experimental data. Recently, some models that are (almost) totally predictive became available. In these models the necessary information about the substances come from quantum mechanics calculations.
JCOSMO was initially based on the FORTRAN COSMO-SAC code from Virginia Tech. Currently it contains improvements in code organization, in the method itself and in the global parameters (see the Citation section below).
Regarding the COSMO-SAC method, it is actually a variation of the COSMO-RS method (J. Phys. Chem., 1995, 99, 2224-2235).
The purpose of this study is to develop a computational tool capable of predicting properties of mixtures using these models.
Please note that results of COSMO-based me
