scholarly journals Molecular simulation of the separation of toluene and p-xylene with the thermally-robust ionic liquid triphenyl-p-phenyl sulfonyl phenyl phosphonium

2020 ◽  
Vol 224 ◽  
pp. 115790
Author(s):  
Praveenkumar Sappidi ◽  
Brooks D. Rabideau ◽  
C. Heath Turner
Keyword(s):  
Ionic Liquid ◽  
Molecular Simulation

Neat ionic liquids versus ionic liquid mixtures: a combination of experimental data and molecular simulation

2019 ◽  
Vol 21 (42) ◽  
pp. 23305-23309 ◽  
Author(s):  
Andreia S. L. Gouveia ◽  
Carlos E. S. Bernardes ◽  
Elena I. Lozinskaya ◽  
Alexander S. Shaplov ◽  
José N. Canongia Lopes ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Simulation ◽  
Liquid Mixtures

Simple mixtures of ionic liquids (IL–IL mixtures) can become a promising approach for the substitution of task-specific ILs.

scholarly journals A systematic molecular simulation study of ionic liquid surfaces using intrinsic analysis methods

2012 ◽  
Vol 14 (15) ◽  
pp. 5200 ◽  
Author(s):  
György Hantal ◽  
Iuliia Voroshylova ◽  
M. Natália D. S. Cordeiro ◽  
Miguel Jorge
Keyword(s):  
Ionic Liquid ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Analysis Methods ◽  
Liquid Surfaces

Interactions and structure of ionic liquids on graphene and carbon nanotubes surfaces

RSC Advances ◽  
2014 ◽  
Vol 4 (35) ◽  
pp. 18017-18024 ◽  
Author(s):  
Alfonso S. Pensado ◽  
Friedrich Malberg ◽  
M. F. Costa Gomes ◽  
Agílio A. H. Pádua ◽  
Josefa Fernández ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Simulation ◽  
Graphene Surface

Molecular simulation is used to explore the structure of an ionic liquid at a graphene surface and inside carbon nanotubes.

Molecular simulation of osmometry in aqueous solutions of the BMIMCl ionic liquid: a potential route to force field parameterization of liquid mixtures

2020 ◽  
Vol 22 (48) ◽  
pp. 28325-28338
Author(s):  
Debdas Dhabal ◽  
Tanmoy Patra
Keyword(s):  
Experimental Data ◽  
Aqueous Solution ◽  
Ionic Liquid ◽  
Aqueous Solutions ◽  
Force Field ◽  
Molecular Simulation ◽  
Osmotic Coefficient ◽  
Force Fields ◽  
Liquid Mixtures ◽  
Force Field Parameterization

By means of molecular simulation, the osmotic coefficient of aqueous solution of BMIMCl ionic liquid is calculated to compare with the experimental data and use that to optimize two popular force fields available in the literature for bulk ILs.

Solubility of oxygen in the ionic liquid [bmim][PF6]: Experimental and molecular simulation results

2005 ◽  
Vol 37 (6) ◽  
pp. 595-602 ◽  
Author(s):  
Jacek Kumełan ◽  
Álvaro Pérez-Salado Kamps ◽  
Ilina Urukova ◽  
Dirk Tuma ◽  
Gerd Maurer
Keyword(s):  
Ionic Liquid ◽  
Molecular Simulation ◽  
Simulation Results ◽  
Solubility Of Oxygen
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