Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid

2015 ◽  
Vol 17 (4) ◽  
pp. 2464-2474 ◽  
Author(s):  
Valentina Migliorati ◽  
Alessandra Serva ◽  
Giuliana Aquilanti ◽  
Luca Olivi ◽  
Sakura Pascarelli ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Integrated Approach ◽  
Exafs Spectroscopy ◽  
Dynamics Simulations

An integrated approach combining EXAFS spectroscopy and molecular dynamics simulations has been applied to the study of liquid [C4mim]I.

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

2018 ◽  
Vol 20 (18) ◽  
pp. 13075-13083 ◽  
Author(s):  
Yasuyuki Yokota ◽  
Hiroo Miyamoto ◽  
Akihito Imanishi ◽  
Jun Takeya ◽  
Kouji Inagaki ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Organic Semiconductors ◽  
Organic Semiconductor ◽  
Dynamic Properties ◽  
Semiconductor Interfaces ◽  
Dynamics Simulations

Structural and dynamic properties of an ionic liquid are compared on several organic semiconductors.

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.

Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations

2018 ◽  
Vol 20 (29) ◽  
pp. 19408-19415 ◽  
Author(s):  
Hiroo Miyamoto ◽  
Yasuyuki Yokota ◽  
Akihito Imanishi ◽  
Kouji Inagaki ◽  
Yoshitada Morikawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Graphite Electrodes ◽  
Dynamical Properties ◽  
Dynamics Simulations

Surface distributions and the dynamic properties of an ionic liquid on charged graphite electrodes.

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Sachini P. Kadaoluwa Pathirannahalage ◽  
Nastaran Meftahi ◽  
Aaron Elbourne ◽  
Alessia C. G. Weiss ◽  
Chris F. McConville ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamic Properties ◽  
Systematic Comparison ◽  
Water Models ◽  
Dynamics Simulations
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