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.
- Publication Date:
- Research Org.:
- Univ. of Wisconsin, Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- 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. https://doi.org/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. https://doi.org/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 = {Wed Apr 06 00:00:00 EDT 2016},
month = {Wed Apr 06 00:00:00 EDT 2016}
}
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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.
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Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States
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