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Title: Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids

Abstract

Intra-molecular interactions or chemical bonds represent one of the main distinguishing characteristic of molecular fluids. Development of accurate and practical methods to treat these effects is one of the long standing problems in classical site density functional theory (SDFT). One particular instance when these issues become particularly severe is the case of classical interactions potentials with auxiliary sites or dummy atoms. In this situation current SDFT implementations, such as three-dimensional reference interaction site model (3D-RISM), lead to nonphysical results. We re-examine this issue in this work using our recent reformulation of SDFT. We put forward a simple practical solution to this problem, and illustrate its utility for the case of spherical solutes in diatomic liquids.

Authors:
 [1];  [2];  [3]
  1. Russian Academy of Sciences
  2. G.A. Krestov Institute of Solution Chemistry, Russian Academy of Sciences
  3. BATTELLE (PACIFIC NW LAB)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1597646
Report Number(s):
PNNL-SA-150218
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 152; Journal Issue: 4
Country of Publication:
United States
Language:
English

Citation Formats

Chuev, Gennady N., Fedotova, Marina V., and Valiev, Marat. Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids. United States: N. p., 2020. Web. doi:10.1063/1.5139619.
Chuev, Gennady N., Fedotova, Marina V., & Valiev, Marat. Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids. United States. doi:10.1063/1.5139619.
Chuev, Gennady N., Fedotova, Marina V., and Valiev, Marat. Fri . "Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids". United States. doi:10.1063/1.5139619.
@article{osti_1597646,
title = {Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids},
author = {Chuev, Gennady N. and Fedotova, Marina V. and Valiev, Marat},
abstractNote = {Intra-molecular interactions or chemical bonds represent one of the main distinguishing characteristic of molecular fluids. Development of accurate and practical methods to treat these effects is one of the long standing problems in classical site density functional theory (SDFT). One particular instance when these issues become particularly severe is the case of classical interactions potentials with auxiliary sites or dummy atoms. In this situation current SDFT implementations, such as three-dimensional reference interaction site model (3D-RISM), lead to nonphysical results. We re-examine this issue in this work using our recent reformulation of SDFT. We put forward a simple practical solution to this problem, and illustrate its utility for the case of spherical solutes in diatomic liquids.},
doi = {10.1063/1.5139619},
journal = {Journal of Chemical Physics},
number = 4,
volume = 152,
place = {United States},
year = {2020},
month = {1}
}

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