Effect of spacer chain length on the liquid structure of aqueous dicationic ionic liquid solutions: molecular dynamics studies

2015 ◽  
Vol 17 (17) ◽  
pp. 11627-11637 ◽  
Author(s):  
Sourav Palchowdhury ◽  
B. L. Bhargava
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Structure ◽  
Hydrophilic Surface ◽  
Hydrophobic Core ◽  
Alkyl Chains ◽  
Head Groups ◽  
Liquid Solutions ◽  
Dicationic Ionic Liquid ◽  
Spacer Chain Length

Cations in an aqueous [C16(MIm)2][2Br] solution aggregate spontaneously to form micelles, with a hydrophobic core composed of spacer alkyl chains and a hydrophilic surface composed of imidazolium head groups.

scholarly journals Time-Resolved Characterization of Dynamic Tribochemical Processes for Dicationic Imidazolium Ionic Liquid

2017 ◽  
Author(s):  
Roman Nevshupa ◽  
Marcello Conte ◽  
Silvia Guerra ◽  
Elisa Roman
Keyword(s):  
Ionic Liquid ◽  
Imidazolium Ionic Liquid ◽  
Imidazolium Cation ◽  
Water Desorption ◽  
Time Resolved ◽  
Head Groups ◽  
Volatile Products ◽  
Tribochemical Processes ◽  
Dicationic Ionic Liquid ◽  
Poly Ethylene

Dynamic tribochemical processes for dicationic ionic liquid containing a germinal imidazolium cation head groups bridged by a poly(ethylene glycol) and bis(trifluoromethylsulfonyl)imide anion were studied using time-resolved Mechanically Stimulated Gas Emission Mass-Spectrometry (MSGE-MS). In comparison with similar monocationic imidazolium ionic liquids with short alkylic or long polyether side chains the dicationic ionic liquid had lower coefficient of friction on Ti6Al4V alloy and smoother behaviour. The analysis of volatile decomposition products suggested multiple tribochemical reactions in which both anionic and cationic moieties are involved. Tribochemical degradation of cations was mainly through detachment of the side and bridging chains from the imidazolium head groups. Absence of volatile products containing nitrogen implies that imidazole group remained unchanged. Hydrogen and water desorption were attributed to the reactions of hydrogen fluoride being a product of anion degradation with titanium and titanium oxide.

Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains

2018 ◽  
Vol 20 (15) ◽  
pp. 9796-9805 ◽  
Author(s):  
Hailong Peng ◽  
Momoji Kubo ◽  
Hayato Shiba
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Alkyl Chains ◽  
Different Temperatures ◽  
Long Time

The isotropic to mesophase transition upon the long-time annealing of a 1-dodecyl-3-methylimidazolium hexafluorophosphate ionic liquid at different temperatures is illustrated.

Molecular dynamics simulations of a dicationic ionic liquid for CO2 capture

2021 ◽  
pp. 116163
Author(s):  
Nicole Onishi Feider ◽  
Shannon M. Mahurin ◽  
Chi-Linh Do-Thanh ◽  
Sheng Dai ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Dicationic Ionic Liquid ◽  
Dynamics Simulations

Nanoscale Organization in Aqueous Dicationic Ionic Liquid Solutions

2011 ◽  
Vol 115 (35) ◽  
pp. 10439-10446 ◽  
Author(s):  
B. L. Bhargava ◽  
Michael L. Klein
Keyword(s):  
Ionic Liquid ◽  
Liquid Solutions ◽  
Dicationic Ionic Liquid

Molecular Dynamics Simulations of Ionic Liquids: Influence of Polarization on IL Structure and Ion Transport

2008 ◽  
Vol 1082 ◽  
Author(s):  
Oleg Borodin
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Condensed Phase ◽  
Wide Class ◽  
Md Simulations ◽  
Liquid Structure ◽  
Many Body ◽  
Polarizable Force Field ◽  
Dynamics Simulations

ABSTRACTMany-body polarizable force field has been developed and validated for a wide class of ionic liquids. Classical molecular dynamics (MD) simulations have been performed on 29 ionic liquids. This presentation will focus on ability of developed force fields to predict condensed phase properties and on understanding the influence of many-body polarizable interactions on the ionic liquid structure and transport.

Evaluation of the effect of the dicationic ionic liquid structure on the cycloaddition of CO2 to epoxides

2019 ◽  
Vol 34 ◽  
pp. 437-445 ◽  
Author(s):  
Luca Guglielmero ◽  
Andrea Mezzetta ◽  
Christian Silvio Pomelli ◽  
Cinzia Chiappe ◽  
Lorenzo Guazzelli
Keyword(s):  
Ionic Liquid ◽  
Liquid Structure ◽  
Dicationic Ionic Liquid

Kinetic studies on the self-aggregation of a non ionic porphyrin in the presence and absence of ionic liquid by molecular dynamics simulation

2012 ◽  
Vol 16 (10) ◽  
pp. 1082-1093 ◽  
Author(s):  
Maryam Ghadamghahi ◽  
Davood Ajloo ◽  
Mahmood Moalem
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Kinetic Studies ◽  
Dynamics Simulation ◽  
Alkyl Chains ◽  
Porphyrin Derivative ◽  
Chain Lengths ◽  
Kinetics Of ◽  
Self Aggregation

Aggregation kinetics of a porphyrin derivative in the absence and presence of different concentrations, below and above the critical micelle concentration (CMC) of three ionic liquids (ILs); 1-octyl-3-methylimidazolium, 1-dodecyl-3- methyl imidazolium and 1-octadecyl-3-methylimidazolium chloride was studied using molecular dynamics simulation. Effect of IL, with different chain lengths on the aggregation of a porphyrin derivative, 5,10,15,20-tetrakis(2,5-dihydroxyphenyl)porphyrin, was investigated. The low amount of each ionic liquid (below CMC) observed to favors the formation of aggregates; further increasing ionic liquid concentration leads to the destabilization of aggregates. The compared calculated rate constants also support these results. Aggregation of imidazolium ILs proved to take place with longer alkyl chains that favors aggregation.

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