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Solvation thermodynamics of hydroxyl and carbonyl group in supercritical CO2 by Monte Carlo simulations

Tafazzoli, M ; Sharif University of Technology | 2008

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  1. Type of Document: Article
  2. DOI: 10.1016/j.cplett.2008.04.117
  3. Publisher: 2008
  4. Abstract:
  5. The Helmholtz free energy of solvation (ΔslvA) of 2-propanol and acetone in supercritical CO2 were calculated by expanded-ensemble method. For both solute molecules, ΔslvA is well represented by the polynomial equation of the third power of density and the density value correspond to the maximum stability decreases with increasing temperature. In all states under study acetone is more stable than 2-propanol. At low densities the solvation of acetone is more exothermic than 2-propanol while at high densities it come with less entropic penalty. The solvent reorganization energy is more favorable in 2-propanol case, although the role of solute-solvent interactions is dominant in both cases. © 2008 Elsevier B.V. All rights reserved
  6. Keywords:
  7. Carbon dioxide ; Free energy ; Monte Carlo methods ; Polynomial approximation ; Solvation ; Thermodynamics ; Carbonyl group ; Polynomial equation ; Supercritical fluids
  8. Source: Chemical Physics Letters ; Volume 458, Issue 4-6 , 2008 , Pages 308-312 ; 00092614 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0009261408006313