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statistical-perturbation-theory--spt
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Investigation of the enhanced solubility of fluorinated methanes in CO2 by Monte Carlo simulation: Absolute free energy of solvation and structural properties of solution
, Article Journal of Supercritical Fluids ; Volume 40, Issue 1 , 2007 , Pages 40-49 ; 08968446 (ISSN) ; Khanlarkhani, A ; Sharif University of Technology
Elsevier
2007
Abstract
The absolute free energy of solvation of methane (CH4) and its fluorinated forms (CH3F, CH2F2, CHF3 and CF4) have been computed via statistical perturbation theory (SPT) in the NPT ensemble at four thermodynamical states (whitin liquid and supercritical regions), in the context of Monte Carlo Simulations. Thermodynamical interpretation of the observed trend in the absolute free energy of solvation in different states reveals an exothermic solvation with ΔSslv < 0 (entropically unfavorable solvation) that the intermolecular interactions play an important role in the solvation process. The fluorinated methanes are confirmed to control the mutual arrangement of neighboring CO2 molecules and the...