Structure and Dynamics ofN,N-Diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations

2010 ◽  
Vol 114 (48) ◽  
pp. 12764-12774 ◽  
Author(s):  
T. M. Chang ◽  
Liem X. Dang ◽  
R. Devanathan ◽  
M. Dupuis
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Structure And Dynamics ◽  
Dynamics Simulations

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.

Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations

2013 ◽  
Vol 117 (37) ◽  
pp. 10852-10868 ◽  
Author(s):  
Katie A. Maerzke ◽  
George S. Goff ◽  
Wolfgang H. Runde ◽  
William F. Schneider ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Structure And Dynamics ◽  
Dynamics Simulations

Effects of Shear Flow on Structure and Dynamics of Ionic Liquid in Metallic Nanoconfinement

2021 ◽  
Author(s):  
Samuel Ntim ◽  
Marialore Sulpizi
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Shear Flow ◽  
Molecular Dynamics Simulations ◽  
Glassy State ◽  
Structure And Dynamics ◽  
Dynamics Simulations

It has been shown that a weak shear can induce crystallisation in a disordered, glassy state. In this study, we use molecular dynamics simulations in order to investigate the out-of-equilibrium...

scholarly journals Structure and lifetimes in ionic liquids and their mixtures

2018 ◽  
Vol 206 ◽  
pp. 219-245 ◽  
Author(s):  
Sascha Gehrke ◽  
Michael von Domaros ◽  
Ryan Clark ◽  
Oldamur Hollóczki ◽  
Martin Brehm ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Structure And Dynamics ◽  
Liquid Systems ◽  
Dynamics Simulations

With the aid of molecular dynamics simulations, we study the structure and dynamics of different ionic liquid systems.

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