Pairing Mechanism among Ionic Liquid Ions in Aqueous Solutions: A Molecular Dynamics Study

2013 ◽  
Vol 117 (28) ◽  
pp. 8555-8560 ◽  
Author(s):  
Harsha V. R. Annapureddy ◽  
Liem X. Dang
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Aqueous Solutions ◽  
Pairing Mechanism

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 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

Molecular dynamics and electrical conductivity of Guanidinium based ionic liquid crystals: Influence of cation headgroup configuration

2021 ◽  
Vol 330 ◽  
pp. 115666
Author(s):  
Mohamed A. Kolmangadi ◽  
Arda Yildirim ◽  
Kathrin Sentker ◽  
Martin Butschies ◽  
Andrea Bühlmeyer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electrical Conductivity ◽  
Ionic Liquid ◽  
Liquid Crystals ◽  
Ionic Liquid Crystals
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