Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction

Gennady N. Chuev, Maxim V. Fedorov, Sandro Chiodo, Nino Russo, Emilia Sicilia

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

We have tested the reference interaction site model (RISM) for the case of the hypernetted chain (HNC) and the partially linearized hypernetted chain (PLHNC) closures improved by a repulsive bridge correction (RBC) for ionic hydrated species. We have analyzed the efficiency of the RISM/HNC+RBC and RISM/PLHNC+RBC techniques for decomposition of the electrostatic and the nonpolar hydration energies on the energetic and the enthalpic parts for polyatomic ions when the repulsive bridge correction is treated as a thermodynamic perturbation, and investigate the repulsive bridge effect on the electrostatic potential induced by solvent on solute atoms. For a number of univalent and bivalent atomic ions, molecular cations, and anions, the method provides hydration energies deviating only by several percents from the experimental data. In most cases, the enthalpic contributions to the free energies are also close to the experimental results. The above models are able to satisfactory predict the hydration energies as well as the electrostatic potential around the ionic species. For univalent atomic ions, they also provide qualitative estimates of the Samoilov activation energies. 

LanguageEnglish
Pages2406-2415
Number of pages10
JournalJournal of Computational Chemistry
Volume29
Issue number14
DOIs
Publication statusPublished - 15 Nov 2008

Fingerprint

Hydration
Electrostatics
Interaction
Ions
Energy
Activation Energy
Model
Percent
Free Energy
Thermodynamics
Closure
Free energy
Experimental Data
Anions
Cations
Perturbation
Decompose
Predict
Negative ions
Activation energy

Keywords

  • electrostatic solvent response
  • reference interaction site model
  • density functional theory
  • integral-equation theory
  • self consistent field
  • thermodynamic perturbation
  • monte carlo simulation
  • solvation
  • atom force-field
  • AQUEOUS-SOLUTION
  • hypernetted chain

Cite this

Chuev, Gennady N. ; Fedorov, Maxim V. ; Chiodo, Sandro ; Russo, Nino ; Sicilia, Emilia. / Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. In: Journal of Computational Chemistry . 2008 ; Vol. 29, No. 14. pp. 2406-2415.
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abstract = "We have tested the reference interaction site model (RISM) for the case of the hypernetted chain (HNC) and the partially linearized hypernetted chain (PLHNC) closures improved by a repulsive bridge correction (RBC) for ionic hydrated species. We have analyzed the efficiency of the RISM/HNC+RBC and RISM/PLHNC+RBC techniques for decomposition of the electrostatic and the nonpolar hydration energies on the energetic and the enthalpic parts for polyatomic ions when the repulsive bridge correction is treated as a thermodynamic perturbation, and investigate the repulsive bridge effect on the electrostatic potential induced by solvent on solute atoms. For a number of univalent and bivalent atomic ions, molecular cations, and anions, the method provides hydration energies deviating only by several percents from the experimental data. In most cases, the enthalpic contributions to the free energies are also close to the experimental results. The above models are able to satisfactory predict the hydration energies as well as the electrostatic potential around the ionic species. For univalent atomic ions, they also provide qualitative estimates of the Samoilov activation energies. ",
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Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction. / Chuev, Gennady N.; Fedorov, Maxim V.; Chiodo, Sandro; Russo, Nino; Sicilia, Emilia.

In: Journal of Computational Chemistry , Vol. 29, No. 14, 15.11.2008, p. 2406-2415.

Research output: Contribution to journalArticle

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AU - Fedorov, Maxim V.

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N2 - We have tested the reference interaction site model (RISM) for the case of the hypernetted chain (HNC) and the partially linearized hypernetted chain (PLHNC) closures improved by a repulsive bridge correction (RBC) for ionic hydrated species. We have analyzed the efficiency of the RISM/HNC+RBC and RISM/PLHNC+RBC techniques for decomposition of the electrostatic and the nonpolar hydration energies on the energetic and the enthalpic parts for polyatomic ions when the repulsive bridge correction is treated as a thermodynamic perturbation, and investigate the repulsive bridge effect on the electrostatic potential induced by solvent on solute atoms. For a number of univalent and bivalent atomic ions, molecular cations, and anions, the method provides hydration energies deviating only by several percents from the experimental data. In most cases, the enthalpic contributions to the free energies are also close to the experimental results. The above models are able to satisfactory predict the hydration energies as well as the electrostatic potential around the ionic species. For univalent atomic ions, they also provide qualitative estimates of the Samoilov activation energies. 

AB - We have tested the reference interaction site model (RISM) for the case of the hypernetted chain (HNC) and the partially linearized hypernetted chain (PLHNC) closures improved by a repulsive bridge correction (RBC) for ionic hydrated species. We have analyzed the efficiency of the RISM/HNC+RBC and RISM/PLHNC+RBC techniques for decomposition of the electrostatic and the nonpolar hydration energies on the energetic and the enthalpic parts for polyatomic ions when the repulsive bridge correction is treated as a thermodynamic perturbation, and investigate the repulsive bridge effect on the electrostatic potential induced by solvent on solute atoms. For a number of univalent and bivalent atomic ions, molecular cations, and anions, the method provides hydration energies deviating only by several percents from the experimental data. In most cases, the enthalpic contributions to the free energies are also close to the experimental results. The above models are able to satisfactory predict the hydration energies as well as the electrostatic potential around the ionic species. For univalent atomic ions, they also provide qualitative estimates of the Samoilov activation energies. 

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KW - atom force-field

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