scholarly journals Molecular Simulations and Experimental Studies of Solubility and Diffusivity for Pure and Mixed Gases of H2, CO2, and Ar Absorbed in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(Trifluoromethylsulfonyl)amide ([hmim][Tf2N])

2010 ◽  
Vol 114 (19) ◽  
pp. 6531-6541 ◽  
Author(s):  
Wei Shi ◽  
Dan C. Sorescu ◽  
David R. Luebke ◽  
Murphy J. Keller ◽  
Shan Wickramanayake
Keyword(s):  
Ionic Liquid ◽  
Experimental Studies ◽  
Molecular Simulations ◽  
Mixed Gases

Theoretical and experimental studies of ionic liquid-urea mixtures on chitosan dissolution: Effect of cationic structure

2020 ◽  
Vol 317 ◽  
pp. 113918 ◽  
Author(s):  
Linghua Zhuang ◽  
Fei Zhong ◽  
Mengyi Qin ◽  
Yu Sun ◽  
Xiaoyan Tan ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Experimental Studies

scholarly journals Application of MD Simulations to Predict Membrane Properties of MOFs

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Elda Adatoz ◽  
Seda Keskin
Keyword(s):  
Metal Organic Frameworks ◽  
Experimental Studies ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Research Field ◽  
Computational Approach ◽  
Membrane Properties ◽  
Important Research ◽  
Zeolite Membranes ◽  
Metal Organic

Metal organic frameworks (MOFs) are a new group of nanomaterials that have been widely examined for various chemical applications. Gas separation using MOF membranes has become an increasingly important research field in the last years. Several experimental studies have shown that thin-film MOF membranes can outperform well known polymer and zeolite membranes due to their higher gas permeances and selectivities. Given the very large number of available MOF materials, it is impractical to fabricate and test the performance of every single MOF membrane using purely experimental techniques. In this study, we used molecular simulations, Monte Carlo and Molecular Dynamics, to estimate both single-gas and mixture permeances of MOF membranes. Predictions of molecular simulations were compared with the experimental gas permeance data of MOF membranes in order to validate the accuracy of our computational approach. Results show that computational methodology that we described in this work can be used to accurately estimate membrane properties of MOFs prior to extensive experimental efforts.

Transport Anomalies Emerging from Strong Correlation in Ionic Liquid Electrolytes

2019 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Nathan Craig ◽  
Jake Christensen ◽  
Boris Kozinsky
Keyword(s):  
Ionic Liquid ◽  
Species Interactions ◽  
Clustering Algorithm ◽  
Experimental Studies ◽  
Transference Number ◽  
Liquid Electrolyte ◽  
Total Conductivity ◽  
Single Linkage ◽  
Ionic Liquid Electrolyte ◽  
Dynamics Simulations

<div>Recent works on ionic liquid electrolyte systems motivate the present study of transport regimes where strong species interactions result in significant correlations and deviations from ideal solution behaviour. In order to obtain a complete description of transport in these systems we use rigorous concentrated solution theory coupled with molecular dynamics simulations, beyond the commonly used uncorrelated Nernst-Einstein equation. As a case study, we investigate the NaFSI - Pyr<sub>13</sub>\FSI room temperature ionic liquid electrolyte. When fully accounting for intra- and inter-species correlation, an anomalously low and even negative transference number emerges for NaFSI molar fractions lower than 0.2, emphasising that strong ion-ion coupling in the electrolyte can significantly impact the rate performance of the cell. With increasing concentration the transference number monotonically increases, approaching unity, while the total conductivity decreases as the system transitions to a state resembling a single-ion solid-state electrolyte. The degree of spatial ionic association is explored further by employing a variant of unsupervised single-linkage clustering algorithm. Using this combination of numerical techniques we examine the microscopic mechanisms responsible for the trade-off between key electrolyte transport properties, previously overlooked in both computational and experimental studies.</div>

Experimental studies of electrorheological properties of lubricating oils containing ionic liquid. Part 3. Microscopic examination of the ER effect mechanism

2020 ◽  
Vol 69 (3) ◽  
pp. 59-75
Author(s):  
Jarosław Juda ◽  
Tadeusz Kałdoński ◽  
Krzysztof Gocman ◽  
Tomasz Jan Kałdoński ◽  
Czesław Pakowski
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Experimental Studies ◽  
Threshold Value ◽  
Optical Microscope ◽  
Elec Tric Field ◽  
Lubricating Oils ◽  
Liquid Part ◽  
Electrorheological Properties

The article presents the results of in situ microscopic observations of quasihomogenic mixtures of hydrocarbon oils containing ionic liquids. Observations were made using NIKON ECLIPSE LV 100 D optical microscope. The mechanism of generating the ER effect in two mixtures was observed, i.e., in silicone damping liquid GP-1, which is polimethylsiloksane mixture containing 2% (v/v) of ionic liquid CJ 001, i.e., tetrafluoroboran 1-methyl-3-octyloxymethylimidazolium and base polialfaolefine oil PAO-6 which containing 2% (v/v) of ionic liquid CJ 008, i.e., trihexyltertradecylfosfonium bis(trifluoromethylsulfonyl) imide as well as in the two-component standard liquid LID3354s. The ob-servations carried out showed that the prepared mixtures had generated the ER effect. At the threshold value E = 0.3 kV·mm–1, the ER effect disappeared. Photographs, presented in the paper, show changes in the structure of mixtures containing ionic liquids that occur under the influence of an external elec-tric field, consisting in the formation of „fibril chains and/or fibril streams” and then, their destruction and accumulation of ionic liquid particles at the electrodes. Keywords: electrorheological effect (ER), lubricating oils, ionic liquids, microscopy.

Theoretical and Experimental Studies of CO2 and H2 Separation Using the 1-Ethyl-3-methylimidazolium Acetate ([emim][CH3COO]) Ionic Liquid

2011 ◽  
Vol 116 (1) ◽  
pp. 283-295 ◽  
Author(s):  
Wei Shi ◽  
Christina R. Myers ◽  
David R. Luebke ◽  
Janice A. Steckel ◽  
Dan C. Sorescu
Keyword(s):  
Ionic Liquid ◽  
Experimental Studies
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