The asymmetric solutions are the most common cases in vapor-liquid (VLE), liquid-liquid (LLE) and solid-liquid equilibria (SLE) used in large-scale industries. The asymmetric solutions are defined based on the interaction between the solute and solvent particles in those systems. It is already known that the solute-solvent, solute-solute and solvent-solvent interactions are not same in asymmetric solutions. In this presentation, we propose a new thermodynamic approach to model those solutions. The new model is rooted in first principle based COSMO calculations where the microscopic information passes through the macroscopic world via dielectric continuum solvation model and followed by the post statistical thermodynamic treatments of self-consistent properties of the solute particle obtained from quantum chemical COSMO calculations. Such an approach is advantageous over the computationally expensive Molecular Dynamics and Monte Carlo simulations where the sampling over the large phase space for different arrangements of all molecules of the systems are computationally expansive as well as time consuming and always leads to the compromise regarding sampling and accuracy. The new activity coefficient model has been used for testing cases of the above mentioned equilibria. Such theoretical studies are highly important both from the point of view of the development of fundamental science as well as strategic applications of it.

New thermodynamic model for asymmetric solutions

254th National Meeting (2017)

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