COSMO-RS for aqueous solvation and interfaces
نویسندگان
چکیده
منابع مشابه
Distillation Simulation with Cosmo-rs
COSMO-RS is a novel and efficient method for the a-priori prediction of thermodynamic properties of mixtures. It is based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids. Thus, the method provides an alternative to group contribution methods such us UNIFAC for the true prediction of activity coefficient...
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Second-order Møller-Plesset perturbation theory (MP2) is used to perform geometry optimizations on XHX(-).(H(2)O)(n) for X = Br, I, with n = 1 to 6 water molecules. Of particular interest is the manner in which the solvent molecules orient themselves around the solute and which configurations are lowest in energy. Although for most values of n, water molecules may donate all of their hydrogen a...
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ژورنال
عنوان ژورنال: Fluid Phase Equilibria
سال: 2016
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2015.05.027