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Title: Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces

Abstract

Room temperature ionic liquids (RTILs) with dispersed carbon pieces exhibit distinctive physiochemical properties. In order to explore the molecular mechanism, RTILs/carbon pieces mixture we investigated it by molecular dynamics (MD) simulation in this work. Rigid and flexible carbon pieces in the form of graphene with different thicknesses and carbon nanotubes in different sizes were dispersed in a representative RTIL 1-butyl-3-methyl-imidazolium dicyanamide ([Bmim][DCA]). Our study demonstrated that the diffusion coefficients of RTILs in the presence of flexible carbons are similar to those of bulk RTILs at varying temperatures, which is in contrast to the decreased diffusion of RTILs in the presence of rigid carbons. In addition, interfacial ion number density at rigid carbon surfaces was higher than that at flexible ones, which is correlated with the accessible external surface area of carbon pieces. The life time of cation-anion pair in the presence of carbon pieces also exhibited a dependence on carbon flexibility. RTILs with dispersed rigid carbon pieces showed longer ion pair life time than those with flexible ones, in consistence with the observation in diffusion coefficients. Furthermore, this work highlights the necessity of including the carbon flexibility when performing MD simulation of RTILs in the presence of dispersed carbon piecesmore » in order to obtain the reliable dynamical and interfacial structural properties.« less

Authors:
 [1];  [1];  [2];  [1]
  1. Huazhong Univ. of Science and Technology, Wuhan (China). State Key Lab. of Coal Combustion
  2. Vanderbilt Univ., Nashville, TN (United States). Dept. of Chemical and Biomolecular Engineering
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1327612
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Science China Chemistry
Additional Journal Information:
Journal Volume: 59; Journal Issue: 5; Journal ID: ISSN 1674-7291
Publisher:
Science China Press and Springer
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; room temperature ionic liquids; carbon pieces; flexibility; dynamical property; ion pair stability; interfacial structure

Citation Formats

Feng, Guang, Zhao, Wei, Cummings, Peter T., and Li, Song. Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces. United States: N. p., 2016. Web. doi:10.1007/s11426-016-5580-5.
Feng, Guang, Zhao, Wei, Cummings, Peter T., & Li, Song. Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces. United States. https://doi.org/10.1007/s11426-016-5580-5
Feng, Guang, Zhao, Wei, Cummings, Peter T., and Li, Song. Tue . "Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces". United States. https://doi.org/10.1007/s11426-016-5580-5. https://www.osti.gov/servlets/purl/1327612.
@article{osti_1327612,
title = {Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces},
author = {Feng, Guang and Zhao, Wei and Cummings, Peter T. and Li, Song},
abstractNote = {Room temperature ionic liquids (RTILs) with dispersed carbon pieces exhibit distinctive physiochemical properties. In order to explore the molecular mechanism, RTILs/carbon pieces mixture we investigated it by molecular dynamics (MD) simulation in this work. Rigid and flexible carbon pieces in the form of graphene with different thicknesses and carbon nanotubes in different sizes were dispersed in a representative RTIL 1-butyl-3-methyl-imidazolium dicyanamide ([Bmim][DCA]). Our study demonstrated that the diffusion coefficients of RTILs in the presence of flexible carbons are similar to those of bulk RTILs at varying temperatures, which is in contrast to the decreased diffusion of RTILs in the presence of rigid carbons. In addition, interfacial ion number density at rigid carbon surfaces was higher than that at flexible ones, which is correlated with the accessible external surface area of carbon pieces. The life time of cation-anion pair in the presence of carbon pieces also exhibited a dependence on carbon flexibility. RTILs with dispersed rigid carbon pieces showed longer ion pair life time than those with flexible ones, in consistence with the observation in diffusion coefficients. Furthermore, this work highlights the necessity of including the carbon flexibility when performing MD simulation of RTILs in the presence of dispersed carbon pieces in order to obtain the reliable dynamical and interfacial structural properties.},
doi = {10.1007/s11426-016-5580-5},
journal = {Science China Chemistry},
number = 5,
volume = 59,
place = {United States},
year = {Tue Mar 29 00:00:00 EDT 2016},
month = {Tue Mar 29 00:00:00 EDT 2016}
}

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