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Citation
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HERO ID
2283573
Reference Type
Journal Article
Title
Computational Studies of [bmim][PF6]/n-Alcohol Interfaces with Many-Body Potentials
Author(s)
Chang, TM; Dang, LX
Year
2014
Is Peer Reviewed?
1
Journal
Journal of Physical Chemistry A
ISSN:
1089-5639
EISSN:
1520-5215
Volume
118
Issue
35
Page Numbers
7186-7193
Language
English
PMID
24063438
DOI
10.1021/jp405910k
URL
https://pubs.acs.org/doi/10.1021/jp405910k
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Abstract
In this paper, we present the results from molecular dynamics simulations of the equilibrium properties of liquid/liquid interfaces of room temperature ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) and simple alcohols (i.e., methanol, 1-butanol, and 1-hexanol) at room temperature. Polarizable potential models are employed to describe the interactions among species. Results from our simulations show stable interfaces between the ionic liquid and n-alcohols, and we found that the interfacial widths decrease from methanol to 1-butanol systems and then increase for 1-hexanol interfaces. Angular distribution analysis reveals that the interface induces a strong orientational order of [bmim] and n-alcohol molecules near the interface, with [bmim] extending its butyl group into the alcohol phase, whereas the alcohol has the OH group pointing into the ionic liquid region, which is consistent with the recent sum-frequency-generation experiments. We found the interface to have a significant influence on the dynamics of ionic liquids and n-alcohols. The orientational autocorrelation functions illustrate that [bmim] rotates more freely near the interface than in the bulk, whereas the rotation of n-alcohol is hindered at the interface. Additionally, the time scale associated with the diffusion along the interfacial direction is found to be faster for [bmim] but slowed down for n-alcohols approaching the interface. We also calculate the dipole moment of n-alcohols as a function of the distance normal to the interface. We found that, even though methanol and 1-butanol have different dipole moments in bulk phase, they reach a similar value at the interface.
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IRIS
•
n-Butanol
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Pubmed
Database Searches - March 2014 (private)
Pubmed - 3/2014
Secondary Sources of Health Effects Information
Chemical/physical properties
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