Journal of Chemical Physics, volume 153, issue 13, pages 134501
The Gibbs free energy of cavity formation in a diverse set of solvents.
Sedov Igor A.
1
,
Publication type: Journal Article
Publication date: 2020-10-01
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The concept of the formation of a solute-sized cavity in a solvent is widely used in the theories of solvation processes; however, most of the studies of cavity formation using atomistic simulations were limited to water and hydrocarbon models. We calculated the Gibbs free energy of cavity formation ΔcavG for a structurally diverse set of 23 common organic solvents. For the calculation, molecular dynamics simulations of solvent boxes were conducted, and the Widom particle insertion method was applied. The results obtained with two different force fields for the same solvent were in good agreement with each other in most cases. The obtained cavity size dependences of ΔcavG allowed ranking the solvents by the free energy cost of creation of a cavity with a certain size. Surprisingly, this cost was somewhat higher in glycerol, formamide, and ethylene glycol than in water. In general, higher values of ΔcavG are observed for the solvents with a branched network of intermolecular hydrogen bonds and strongly polar aprotic solvents. The numerical results can be used to improve the accuracy of the calculation of the cavity term in non-aqueous continuum solvation models.
Citations by journals
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Journal of Molecular Liquids
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5 publications, 33.33%
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1 publication, 6.67%
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1 publication, 6.67%
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1 publication, 6.67%
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1 publication, 6.67%
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Citations by publishers
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Elsevier
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Elsevier
6 publications, 40%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
3 publications, 20%
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Wiley
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Wiley
2 publications, 13.33%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 6.67%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 6.67%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 6.67%
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Taylor & Francis
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Taylor & Francis
1 publication, 6.67%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Sedov I. A., Magsumov T. The Gibbs free energy of cavity formation in a diverse set of solvents. // Journal of Chemical Physics. 2020. Vol. 153. No. 13. p. 134501.
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Sedov I. A., Magsumov T. The Gibbs free energy of cavity formation in a diverse set of solvents. // Journal of Chemical Physics. 2020. Vol. 153. No. 13. p. 134501.
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TY - JOUR
DO - 10.1063/5.0021959
UR - https://doi.org/10.1063%2F5.0021959
TI - The Gibbs free energy of cavity formation in a diverse set of solvents.
T2 - Journal of Chemical Physics
AU - Sedov, Igor A.
AU - Magsumov, Timur
PY - 2020
DA - 2020/10/01 00:00:00
PB - American Institute of Physics (AIP)
SP - 134501
IS - 13
VL - 153
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2020_Sedov,
author = {Igor A. Sedov and Timur Magsumov},
title = {The Gibbs free energy of cavity formation in a diverse set of solvents.},
journal = {Journal of Chemical Physics},
year = {2020},
volume = {153},
publisher = {American Institute of Physics (AIP)},
month = {oct},
url = {https://doi.org/10.1063%2F5.0021959},
number = {13},
pages = {134501},
doi = {10.1063/5.0021959}
}
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Sedov, Igor A., and Timur Magsumov. “The Gibbs free energy of cavity formation in a diverse set of solvents..” Journal of Chemical Physics, vol. 153, no. 13, Oct. 2020, p. 134501. https://doi.org/10.1063%2F5.0021959.
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