Predicting solvation free energies using parameter-free solvent models

Research output: Contribution to journalArticle

We present a new approach for predicting solvation free energies in non-aqueous solvents. Utilizing the corresponding states principle, we estimate solvent Lennard-Jones parameters directly from their critical points. Combined with atomic solutes and pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+), the model gives accurate predictions for a wide range of non-polar solvents, including olive oil. The results, obtained without electrostatic interactions and with a very coarse-grained solvent provide an interesting alternative to widely used and heavily parametrized models.
Original languageEnglish
Number of pages34
JournalJournal of Physical Chemistry B
Early online date6 Jun 2016
DOIs
StateE-pub ahead of print - 6 Jun 2016

    Research areas

  • 3DRISM, integral equation theory, solvation , thermodynamics , Lennard-Jones, critical point, computational chemistry, molecular simulation, solvents

Equipment

(1)
  1. ARCHIE-WeSt (UOSHPC)

    Equipment/facility: Facility

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