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Title: Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)]

Abstract

The manuscript by Ballal et al.(Ref 1) presents an interesting study demonstrating the inability of popular force fields with standard combination rules to accurately describe water/alkane interactions. The authors find that the Lorentz-Berthelot combination rules on the SPC/E water and TraPPE alkane potentials give a cross interaction that fails to predict the (low-water content) water solubility in various alkanes. Realizing that both explicit polarization as well as the static octupole moment of methane are missing in these potentials, the authors examine the effect of these terms, but are still unable to resolve the discrepancy. They conclude with the statement that “the research community lacks a complete picture of water-alkane interactions at the molecular level.

Authors:
 [1]; ORCiD logo [1]
  1. Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1341621
Alternate Identifier(s):
OSTI ID: 1245684
Report Number(s):
NoneDOE-UWMadison-46938-3rd product
Journal ID: ISSN 0021-9606; DE-FG02-13ER46938
Grant/Contract Number:  
SC0010328
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; molecular dynamics; alkane; water

Citation Formats

McDaniel, Jesse G., and Yethiraj, Arun. Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)]. United States: N. p., 2016. Web. doi:10.1063/1.4944978.
McDaniel, Jesse G., & Yethiraj, Arun. Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)]. United States. doi:10.1063/1.4944978.
McDaniel, Jesse G., and Yethiraj, Arun. Wed . "Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)]". United States. doi:10.1063/1.4944978. https://www.osti.gov/servlets/purl/1341621.
@article{osti_1341621,
title = {Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)]},
author = {McDaniel, Jesse G. and Yethiraj, Arun},
abstractNote = {The manuscript by Ballal et al.(Ref 1) presents an interesting study demonstrating the inability of popular force fields with standard combination rules to accurately describe water/alkane interactions. The authors find that the Lorentz-Berthelot combination rules on the SPC/E water and TraPPE alkane potentials give a cross interaction that fails to predict the (low-water content) water solubility in various alkanes. Realizing that both explicit polarization as well as the static octupole moment of methane are missing in these potentials, the authors examine the effect of these terms, but are still unable to resolve the discrepancy. They conclude with the statement that “the research community lacks a complete picture of water-alkane interactions at the molecular level.},
doi = {10.1063/1.4944978},
journal = {Journal of Chemical Physics},
number = 13,
volume = 144,
place = {United States},
year = {2016},
month = {4}
}

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Cited by: 5 works
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Works referenced in this record:

Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions
journal, August 2014

  • Ballal, Deepti; Venkataraman, Pradeep; Fouad, Wael A.
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4892341

Potential energy surface and second virial coefficient of methane-water from ab initio calculations
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  • Akin-Ojo, Omololu; Szalewicz, Krzysztof
  • The Journal of Chemical Physics, Vol. 123, Issue 13
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Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States
journal, April 2015

  • Piana, Stefano; Donchev, Alexander G.; Robustelli, Paul
  • The Journal of Physical Chemistry B, Vol. 119, Issue 16
  • DOI: 10.1021/jp508971m

Dispersion energies for small organic molecules: first row atoms
journal, June 2008


    Works referencing / citing this record:

    Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
    journal, January 2019

    • Metz, Michael P.; Szalewicz, Krzysztof; Sarka, János
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 25
    • DOI: 10.1039/c9cp00993k

    Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states
    journal, January 2019

    • Metz, Michael P.; Szalewicz, Krzysztof; Sarka, János
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 25
    • DOI: 10.1039/c9cp00993k