Structure and lifetimes in ionic liquids and their mixtures

Gehrke, Sascha; von Domaros, Michael; Clark, Ryan; Hollóczki, Oldamur; Brehm, Martin; Welton, Tom; Luzar, Alenka; Kirchner, Barbara

doi:10.1039/c7fd00166e

Title: Structure and lifetimes in ionic liquids and their mixtures

Journal Article · 11 July 2017 · Faraday Discussions

DOI: https://doi.org/10.1039/c7fd00166e · OSTI ID:1525961

^[1]; von Domaros, Michael ^[2]; Clark, Ryan ^[3];

^[2];

^[4];

^[3]; Luzar, Alenka ^[5];

^[2]

Univ. of Bonn (Germany). Mulliken Center for Theoretical Chemistry; Max Planck Inst. for Chemical Energy Conversion, Mülheim (Germany)
Univ. of Bonn (Germany). Mulliken Center for Theoretical Chemistry
Imperial College, London (United Kingdom)
Martin-Luther-Univ. Halle-Wittenberg, Halle (Germany). Theoretical Chemistry
Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Chemistry

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.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States); Univ. of Bonn (Germany)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); German Research Foundation (DFG)

Grant/Contract Number:: SC0004406; CHE-1213814; SPP 1708; KI 768/15-1; Br 5494/1-1

OSTI ID:: 1525961

Journal Information:: Faraday Discussions, Vol. 206; ISSN 1359-6640

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 68 works

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On the Mechanism of the Reactivity of 1,3‐Dialkylimidazolium Salts under Basic to Acidic Conditions: A Combined Kinetic and Computational Study Rico del Cerro, Daniel; Mera‐Adasme, Raúl; King, Alistair W. T. Angewandte Chemie International Edition, Vol. 57, Issue 36 https://doi.org/10.1002/anie.201805016	journal	September 2018
Strong Microheterogeneity in Novel Deep Eutectic Solvents Alizadeh, Vahideh; Geller, David; Malberg, Friedrich ChemPhysChem, Vol. 20, Issue 14 https://doi.org/10.1002/cphc.201900307	journal	June 2019
Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect Pylaeva, Svetlana; Brehm, Martin; Sebastiani, Daniel Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-31935-z	journal	September 2018
Ion transport in polymeric ionic liquids: recent developments and open questions Ganesan, Venkat Molecular Systems Design & Engineering, Vol. 4, Issue 2 https://doi.org/10.1039/c8me00114f	journal	January 2019
Design of arginine-based therapeutic deep eutectic solvents as drug solubilization vehicles for active pharmaceutical ingredients Gutiérrez, Alberto; Aparicio, Santiago; Atilhan, Mert Physical Chemistry Chemical Physics, Vol. 21, Issue 20 https://doi.org/10.1039/c9cp01408j	journal	January 2019
Controlling “like–likes–like” charge attraction in hydroxy-functionalized ionic liquids by polarizability of the cations, interaction strength of the anions and varying alkyl chain length Niemann, Thomas; Zaitsau, Dzmitry H.; Strate, Anne Physical Chemistry Chemical Physics, Vol. 22, Issue 5 https://doi.org/10.1039/c9cp06481h	journal	January 2020
Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis Reddy, Th. Dhileep N.; Mallik, Bhabani S. Physical Chemistry Chemical Physics, Vol. 22, Issue 6 https://doi.org/10.1039/c9cp06796e	journal	January 2020
Simulating structure and dynamics in small droplets of 1-ethyl-3-methylimidazolium acetate Brehm, Martin; Sebastiani, Daniel The Journal of Chemical Physics, Vol. 148, Issue 19 https://doi.org/10.1063/1.5010342	journal	May 2018
Design, Preparation, and Characterization of a Novel IL-Based Catalyst, [(Et ₃ N) ₂ SO][HSO ₄ ] ₂ , as an Efficient and Recyclable Catalyst in Biginelli Reaction under Solvent-Free Conditions Ghassempour Nikfarjam, Fatemeh; Hashemi, Mohammad Mahmoodi; Ezabadi, Ali Polycyclic Aromatic Compounds https://doi.org/10.1080/10406638.2019.1653943	journal	September 2019
Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water Macchieraldo, Roberto; Esser, Lars; Elfgen, Roman ACS Omega, Vol. 3, Issue 8 https://doi.org/10.1021/acsomega.8b00995	journal	August 2018
Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effect Pylaeva, Svetlana; Brehm, Martin; Sebastiani, Daniel Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-31935-z	journal	September 2018
Proteins in Ionic Liquids: Reactions, Applications, and Futures Schindl, Alexandra; Hagen, Matthew L.; Muzammal, Shafaq Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00347	journal	May 2019