Molecular Structure and Dynamics

Hardacre, Chris; Hunt, Patricia A.; Maginn, Edward J.; Lynden‐Bell, R. M.; Richter, J.; Leuchter, Axel; Palmer, Günter; Dölle, Andreas; Wahlbeck, P. G.; Carper, W. Robert

doi:10.1002/9783527621194.ch4

Cited by 2 publications

(1 citation statement)

References 226 publications

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“…Since 1914, when Paul Walden synthesized “ethylammonium nitrate”, the first salt with a melting point lower than 100 °C, this exceptional class of materials known as ionic liquids (ILs) has passed through a remarkable evolution to become an essential player in a wide variety of application areas due to its unique properties like a low melting point, broad liquidity range, negligible vapor pressure, high ion conductivity, thermal stability, and wide electrochemical window. − Apart from these outstanding features, the property of an often low viscosity excludes neat ILs to be employed in macroscopic stable components, e.g., as battery electrolytes , or gas separator membranes. , One way to satisfy the processing industry in this particular aspect is to incorporate IL-like moieties into polymers and to synthesize polymeric ionic liquids (PILs). This new class of materials combines the characteristics of neat ILs with the advantages of a polymeric system: high mechanical stability, flexibility, durability, spatial controllability, and generally better processing features.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics and Charge Transport in Polymeric Polyisobutylene-Based Ionic Liquids

et al. 2016

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A homologous series of 16 polymeric ionic liquids (PIL) are investigated based on monovalent and bivalent telechelic polyisobutylene (PIB) carrying the ionic liquid (IL)-like cationic headgroup (N,N,N-triethylammonium or 1-methylpyrrolidinium) and Br, NTf2, OTf, or pTOS as anions. Molecular dynamics, charge transport, and polarization at mesoscopic scales are analyzed over a wide frequency (10–2–107 Hz) and temperature (200–400 K) range by means of broadband dielectric spectroscopy (BDS); additionally, differential scanning calorimetry (DSC) is employed. In detail, (i) three molecular relaxation processes are observed including the dynamic glass transition of the polymeric matrix, (ii) a conductivity relaxation originating from charge transport in the IL-like moieties, and (iii) a weak electrode polarization caused by the accumulation of mobile charge carriers at the metal interfaces. The net conductivity of the PIL as a whole is quantitatively described by an effective-medium approximation (EMA) reflecting the microphase-separated character of the PIL under study.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics and Charge Transport in Polymeric Polyisobutylene-Based Ionic Liquids

et al. 2016

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Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water

Solovyova

Yang

Starovoytov

2023

The Journal of Chemical Physics

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The fundamental understanding of inter-molecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Inter-molecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium [DMIM]+ cation and nitrate [NO3]- anion with water, employing quantum mechanics (QM) and molecular dynamics (MD) simulations. Molecular dynamics simulations were performed using a revised multipolar polarizable force field (PFF). The effect of water on ionic liquids was evaluated in terms of thermodynamic and dynamic properties. Thermodynamic properties included liquid densities , excess molar volumes , and liquid structures . Dynamic properties included self-diffusion coefficients D of mixture constituents as a function of water concentration. Densities of ionic liquid-water mixtures monotonically decrease while increasing the concentration of water. A negative excess volume was obtained for low and high-water concentrations demonstrating strong inter-molecular interactions of water with ionic liquid components. Liquid structures of ionic liquid - water mixtures revealed a tendency for anions to interact with the cations at shorter inter-molecular distances when water concentration is increased. Diffusion rates were increasing for all mixture components with the fraction of water being increased. A significant change in the diffusion rate was found at ~0.3 weight fraction of water. However, the water self-diffusion coefficient was dominant at all concentrations. The ratio of water/anion and anion/cation self-diffusion coefficients was found decreasing linearly with increasing concentration of the water molecules.

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Molecular Structure and Dynamics

Cited by 2 publications

References 226 publications

Molecular Dynamics and Charge Transport in Polymeric Polyisobutylene-Based Ionic Liquids

Molecular Dynamics and Charge Transport in Polymeric Polyisobutylene-Based Ionic Liquids

Molecular dynamics simulation studies of 1,3-dimethyl imidazolium nitrate ionic liquid with water

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