Molecular Dynamics Insights into the Nanoscale Structural Organization and Local Interaction of Aqueous Solutions of Ionic Liquid 1-Butyl-3-methylimidazolium Nitrate

2020 ◽  
Vol 124 (32) ◽  
pp. 6972-6985
Author(s):  
Mohammad H. Kowsari ◽  
S. Mohammad Torabi
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Aqueous Solutions ◽  
Structural Organization ◽  
Local Interaction

scholarly journals Surface Interaction of Ionic Liquids: Stabilization of Polyethylene Terephthalate-Degrading Enzymes in Solution

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 119
Author(s):  
Zeenat Zara ◽  
Deepti Mishra ◽  
Saurabh Kumar Pandey ◽  
Eva Csefalvay ◽  
Fatemeh Fadaei ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Polyethylene Terephthalate ◽  
Pure Water ◽  
Structure And Dynamics ◽  
Dynamics Simulations

The effect of aqueous solutions of selected ionic liquids solutions on Ideonella sakaiensis PETase with bis(2-hydroxyethyl) terephthalate (BHET) substrate were studied by means of molecular dynamics simulations in order to identify the possible effect of ionic liquids on the structure and dynamics of enzymatic Polyethylene terephthalate (PET) hydrolysis. The use of specific ionic liquids can potentially enhance the enzymatic hydrolyses of PET where these ionic liquids are known to partially dissolve PET. The aqueous solution of cholinium phosphate were found to have the smallest effect of the structure of PETase, and its interaction with (BHET) as substrate was comparable to that with the pure water. Thus, the cholinium phosphate was identified as possible candidate as ionic liquid co-solvent to study the enzymatic hydrolyses of PET.

scholarly journals Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces

2019 ◽  
Vol 553 ◽  
pp. 350-363 ◽  
Author(s):  
Nataša Vučemilović-Alagić ◽  
Radha D. Banhatti ◽  
Robert Stepić ◽  
Christian R. Wick ◽  
Daniel Berger ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Structural Organization ◽  
Diffusive Dynamics ◽  
Dynamics Simulations

scholarly journals Molecular Dynamics Simulation of Ionic Liquid-type Gemini Imidazolium Surfactants in Aqueous Solutions

2012 ◽  
Vol 70 (1) ◽  
pp. 6 ◽  
Author(s):  
Guoyu Liu ◽  
Daming Gu ◽  
Haiyan Liu ◽  
Wei Ding ◽  
Tao Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Dynamics Simulation ◽  
Liquid Type ◽  
Gemini Imidazolium

Molecular Dynamics in Ionic Liquid/Radical Systems

2021 ◽  
Author(s):  
Bulat Gizatullin ◽  
Carlos Mattea ◽  
Siegfried Stapf
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid
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