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

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.

Structural properties of geminal dicationic ionic liquid/water mixtures: a theoretical and experimental insight

2016 ◽  
Vol 18 (24) ◽  
pp. 16544-16554 ◽  
Author(s):  
Alessandra Serva ◽  
Valentina Migliorati ◽  
Andrea Lapi ◽  
Giuliana Aquilanti ◽  
Alessandro Arcovito ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Liquid Water ◽  
Exafs Spectroscopy ◽  
Dicationic Ionic Liquid ◽  
Dynamics Simulations

The structural properties of geminal dicationic ionic liquid/water mixtures have been investigated using EXAFS spectroscopy and molecular dynamics simulations.

Single-Domain Ferroelectric Water and its Concerted Diffusion in Nanotubes

2011 ◽  
Vol 700 ◽  
pp. 108-111 ◽  
Author(s):  
Yoshimichi Nakamura ◽  
Takahisa Ohno
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Water Reservoir ◽  
Single Domain ◽  
General Knowledge ◽  
Structure And Dynamics ◽  
Immobile Water ◽  
Dynamics Simulations

The term ‘ferroelectric water’ has so far stood for ‘ferroelectric ice.’ In molecular dynamics simulations, we find that, counter to intuition, single-domain ferroelectric water is possible inside carbon nanotubes open to a liquid water reservoir. Though this water is tube-shaped, it is strikingly different in structure and dynamics from ‘ice nanotubes.’ A series of step-wise changes in net polarization of water and mobile/immobile water transitions are observed to occur spontaneously. This study not only improves our general knowledge of water, but is also suggestive of potential multifunctional capabilities of simple hydrophobic nanotubes for future applications.

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