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Title: Simple Model for the Benzene Hexafluorobenzene Interaction

While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions, and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.
Authors:
ORCiD logo [1] ; ORCiD logo [2]
  1. Univ. of Washington, Seattle, WA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Washington, Seattle, WA (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 121; Journal Issue: 25; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1376408

Tillack, Andreas F., and Robinson, Bruce H.. Simple Model for the Benzene Hexafluorobenzene Interaction. United States: N. p., Web. doi:10.1021/acs.jpcb.7b02259.
Tillack, Andreas F., & Robinson, Bruce H.. Simple Model for the Benzene Hexafluorobenzene Interaction. United States. doi:10.1021/acs.jpcb.7b02259.
Tillack, Andreas F., and Robinson, Bruce H.. 2017. "Simple Model for the Benzene Hexafluorobenzene Interaction". United States. doi:10.1021/acs.jpcb.7b02259. https://www.osti.gov/servlets/purl/1376408.
@article{osti_1376408,
title = {Simple Model for the Benzene Hexafluorobenzene Interaction},
author = {Tillack, Andreas F. and Robinson, Bruce H.},
abstractNote = {While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions, and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.},
doi = {10.1021/acs.jpcb.7b02259},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 25,
volume = 121,
place = {United States},
year = {2017},
month = {6}
}