Predicting solvation free energies using parameter-free solvent models

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9 Citations (Scopus)

Abstract

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.
LanguageEnglish
Number of pages34
JournalJournal of Physical Chemistry B
Early online date6 Jun 2016
DOIs
Publication statusE-pub ahead of print - 6 Jun 2016

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Solvation
Free energy
solvation
free energy
Olive oil
Coulomb interactions
critical point
solutes
oils
interactions
electrostatics
estimates
predictions

Keywords

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

Cite this

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title = "Predicting solvation free energies using parameter-free solvent models",
abstract = "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.",
keywords = "3DRISM, integral equation theory, solvation , thermodynamics , Lennard-Jones, critical point, computational chemistry, molecular simulation, solvents",
author = "Maksim Misin and Palmer, {David S.} and Fedorov, {Maxim V.}",
year = "2016",
month = "6",
day = "6",
doi = "10.1021/acs.jpcb.6b05352",
language = "English",
journal = "Journal of Physical Chemistry B",
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T1 - Predicting solvation free energies using parameter-free solvent models

AU - Misin, Maksim

AU - Palmer, David S.

AU - Fedorov, Maxim V.

PY - 2016/6/6

Y1 - 2016/6/6

N2 - 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.

AB - 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.

KW - 3DRISM

KW - integral equation theory

KW - solvation

KW - thermodynamics

KW - Lennard-Jones

KW - critical point

KW - computational chemistry

KW - molecular simulation

KW - solvents

UR - http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b05352

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DO - 10.1021/acs.jpcb.6b05352

M3 - Article

JO - Journal of Physical Chemistry B

T2 - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

ER -