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Title: All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol

Abstract

In this work, classical atomistic molecular dynamics (MD) simulations were performed to investigate the structural properties of octanol at water/dodecane interface. Multiple combinations of simulation conditions and force fields were employed in order to :obtain high fidelity interfacial structure. The analysis of noncovalent interactions shows that the convergence of interfacial octanol distribution requires a simulation time scale larger than 100 ns. Finite size effect diminishes with increasing dimension of simulation box both laterally and vertically. In the largest simulated systems with vanishing finite size effect, the additive CHARMM force field shows similar interfacial aggregation behavior with the DRUDE polarizable model. Self-assembly of octanol molecules at water/oil interface is observed, expected to reduce;the free energy barrier between water phase and oil phase. This work provides an MD simulation benchmark for structural study of complex liquid/liquid interface with cosurfactant reducing interfacial tension between two immiscible phases.

Authors:
ORCiD logo [1];  [2]
  1. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
  2. Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1466397
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 1; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Qiao, Baofu, and Jiang, Wei. All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b10997.
Qiao, Baofu, & Jiang, Wei. All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol. United States. doi:10.1021/acs.jpcc.7b10997.
Qiao, Baofu, and Jiang, Wei. Wed . "All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol". United States. doi:10.1021/acs.jpcc.7b10997.
@article{osti_1466397,
title = {All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol},
author = {Qiao, Baofu and Jiang, Wei},
abstractNote = {In this work, classical atomistic molecular dynamics (MD) simulations were performed to investigate the structural properties of octanol at water/dodecane interface. Multiple combinations of simulation conditions and force fields were employed in order to :obtain high fidelity interfacial structure. The analysis of noncovalent interactions shows that the convergence of interfacial octanol distribution requires a simulation time scale larger than 100 ns. Finite size effect diminishes with increasing dimension of simulation box both laterally and vertically. In the largest simulated systems with vanishing finite size effect, the additive CHARMM force field shows similar interfacial aggregation behavior with the DRUDE polarizable model. Self-assembly of octanol molecules at water/oil interface is observed, expected to reduce;the free energy barrier between water phase and oil phase. This work provides an MD simulation benchmark for structural study of complex liquid/liquid interface with cosurfactant reducing interfacial tension between two immiscible phases.},
doi = {10.1021/acs.jpcc.7b10997},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 1,
volume = 122,
place = {United States},
year = {2017},
month = {12}
}