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Title: Structure and lifetimes in ionic liquids and their mixtures

Abstract

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report here radial distribution functions, their number integrals, and various time–correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion–ion coordination numbers whereas the water–ion and water–water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cationmore » around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.« less

Authors:
ORCiD logo [1];  [2];  [3]; ORCiD logo [2]; ORCiD logo [4]; ORCiD logo [3];  [5]; ORCiD logo [2]
+ Show Author Affiliations
  1. Univ. of Bonn (Germany). Mulliken Center for Theoretical Chemistry; Max Planck Inst. for Chemical Energy Conversion, Mülheim (Germany)
  2. Univ. of Bonn (Germany). Mulliken Center for Theoretical Chemistry
  3. Imperial College, London (United Kingdom)
  4. Martin-Luther-Univ. Halle-Wittenberg, Halle (Germany). Theoretical Chemistry
  5. Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Virginia Commonwealth Univ., Richmond, VA (United States); Univ. of Bonn (Germany)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); German Research Foundation (DFG)
OSTI Identifier:
1525961
Grant/Contract Number:  
SC0004406; CHE-1213814; SPP 1708; KI 768/15-1; Br 5494/1-1
Resource Type:
Accepted Manuscript
Journal Name:
Faraday Discussions
Additional Journal Information:
Journal Volume: 206; Journal ID: ISSN 1359-6640
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Gehrke, Sascha, von Domaros, Michael, Clark, Ryan, Hollóczki, Oldamur, Brehm, Martin, Welton, Tom, Luzar, Alenka, and Kirchner, Barbara. Structure and lifetimes in ionic liquids and their mixtures. United States: N. p., 2017. Web. doi:10.1039/c7fd00166e.
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Gehrke, Sascha, von Domaros, Michael, Clark, Ryan, Hollóczki, Oldamur, Brehm, Martin, Welton, Tom, Luzar, Alenka, & Kirchner, Barbara. Structure and lifetimes in ionic liquids and their mixtures. United States. https://doi.org/10.1039/c7fd00166e
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Gehrke, Sascha, von Domaros, Michael, Clark, Ryan, Hollóczki, Oldamur, Brehm, Martin, Welton, Tom, Luzar, Alenka, and Kirchner, Barbara. Tue . "Structure and lifetimes in ionic liquids and their mixtures". United States. https://doi.org/10.1039/c7fd00166e. https://www.osti.gov/servlets/purl/1525961.
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@article{osti_1525961,
title = {Structure and lifetimes in ionic liquids and their mixtures},
author = {Gehrke, Sascha and von Domaros, Michael and Clark, Ryan and Hollóczki, Oldamur and Brehm, Martin and Welton, Tom and Luzar, Alenka and Kirchner, Barbara},
abstractNote = {With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems, with focus on hydrogen bond, ion pair and ion cage formation. To do so, we report here radial distribution functions, their number integrals, and various time–correlation functions, from which we extract well-defined lifetimes by means of the reactive flux formalism. We explore the influence of polarizable force fields vs. non-polarizable ones with downscaled charges (±0.8) for the example of 1-butyl-3-methylimidazolium bromide. Furthermore, we use 1-butyl-3-methylimidazolium trifluoromethanesulfonate to investigate the impact of temperature and mixing with water as well as with the chloride ionic liquid. Smaller coordination numbers, larger distances, and tremendously accelerated dynamics are observed when the polarizable force field is applied. The same trends are found with increasing temperature. Adding water decreases the ion–ion coordination numbers whereas the water–ion and water–water coordination is enhanced. A domain analysis reveals that the nonpolar parts of the ions are dispersed and when more water is added the water clusters increase in size. The dynamics accelerate in general upon addition of water. In the ionic liquid mixture, the coordination number around the cation changes between the two anions, but the number integrals of the cation around the anions remain constant and the dynamics slow down with increasing content of the chloride ionic liquid.},
doi = {10.1039/c7fd00166e},
journal = {Faraday Discussions},
number = ,
volume = 206,
place = {United States},
year = {Tue Jul 11 00:00:00 EDT 2017},
month = {Tue Jul 11 00:00:00 EDT 2017}
}
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https://doi.org/10.1039/c7fd00166e
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Cited by: 68 works
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Figures / Tables:

Fig. 1 Fig. 1: Labelling as used in the article. Left: 1-butyl-3-methylimidazolium cation and right: trifluoromethanesulfonate (triflate, [OTf]) anion. (Brown: carbon; blue: nitrogen; white: hydrogen; red: oxygen; yellow: sulphur; green: fluorine)
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Computer Simulation Using Particles
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    Works referencing / citing this record:

    On the Mechanism of the Reactivity of 1,3-Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study
    journal, July 2018

    • Rico del Cerro, Daniel; Mera-Adasme, Raúl; King, Alistair W. T.
    • Angewandte Chemie, Vol. 130, Issue 36
    • DOI: 10.1002/ange.201805016

    On the Mechanism of the Reactivity of 1,3‐Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study
    journal, September 2018

    • Rico del Cerro, Daniel; Mera‐Adasme, Raúl; King, Alistair W. T.
    • Angewandte Chemie International Edition, Vol. 57, Issue 36
    • DOI: 10.1002/anie.201805016

    Strong Microheterogeneity in Novel Deep Eutectic Solvents
    journal, June 2019

    • Alizadeh, Vahideh; Geller, David; Malberg, Friedrich
    • ChemPhysChem, Vol. 20, Issue 14
    • DOI: 10.1002/cphc.201900307

    Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
    journal, September 2018

    Ion transport in polymeric ionic liquids: recent developments and open questions
    journal, January 2019

    • Ganesan, Venkat
    • Molecular Systems Design & Engineering, Vol. 4, Issue 2
    • DOI: 10.1039/c8me00114f

    Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients
    journal, January 2019

    • Gutiérrez, Alberto; Aparicio, Santiago; Atilhan, Mert
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 20
    • DOI: 10.1039/c9cp01408j

    Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate
    journal, May 2018

    • Brehm, Martin; Sebastiani, Daniel
    • The Journal of Chemical Physics, Vol. 148, Issue 19
    • DOI: 10.1063/1.5010342

    Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water
    journal, August 2018

    Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect
    journal, September 2018

    Proteins in Ionic Liquids: Reactions, Applications, and Futures
    journal, May 2019

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      Fig. 10 (p. 11)figure
      Fig. 9 (p. 11)figure
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