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:
-
- 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)
- 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}
}
Web of Science
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Works referencing / citing this record:
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journal, January 2019
- Metz, Michael P.; Szalewicz, Krzysztof; Sarka, János
- Physical Chemistry Chemical Physics, Vol. 21, Issue 25
Miscibility at the immiscible liquid/liquid interface: A molecular dynamics study of thermodynamics and mechanism
journal, January 2018
- Karnes, John J.; Benjamin, Ilan
- The Journal of Chemical Physics, Vol. 148, Issue 3
Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models
journal, January 2018
- Sajadi, Fatima; Rowley, Christopher N.
- PeerJ, Vol. 6
Simulations of lipid bilayers using the CHARMM36 force field with the TIP3P-FB and TIP4P-FB water models
journal, January 2018
- Sajadi, Fatima; Rowley, Christopher N.
- PeerJ, Vol. 6