Interfacial Polarization and Ionic Structure at the Ionic Liquid–Metal Interface Studied by Vibrational Spectroscopy and Molecular Dynamics Simulations

2021 ◽  
Vol 125 (10) ◽  
pp. 2741-2753
Author(s):  
Matthew J. Voegtle ◽  
Tanmoy Pal ◽  
Anuj K. Pennathur ◽  
Sevan Menachekanian ◽  
Joel G. Patrow ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Liquid Metal ◽  
Molecular Dynamics Simulations ◽  
Vibrational Spectroscopy ◽  
Interfacial Polarization ◽  
Ionic Structure ◽  
Metal Interface ◽  
Dynamics Simulations

Solvent behavior of an ionic liquid set around a cellulose Iβ crystallite model through molecular dynamics simulations

Cellulose ◽  
2021 ◽  
Author(s):  
Joel A. Sánchez-Badillo ◽  
Marco Gallo ◽  
José G. Rutiaga-Quiñones ◽  
Pablo López-Albarrán
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Cellulose Iβ ◽  
Dynamics Simulations

scholarly journals Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations

2017 ◽  
Vol 19 (10) ◽  
pp. 6909-6920 ◽  
Author(s):  
Tatsuhiko Ohto ◽  
Johannes Hunger ◽  
Ellen H. G. Backus ◽  
Wataru Mizukami ◽  
Mischa Bonn ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Surface Activity ◽  
Vibrational Spectroscopy ◽  
Biological Function ◽  
Molecular Simulations ◽  
Structure Surface ◽  
Dynamics Simulations ◽  
Hydrophilicity And Hydrophobicity

Vibrational spectroscopy and molecular simulations revealed the hydrophilicity and hydrophobicity of TMAO in aqueous solution.

Nanostructural Organization in Acetonitrile/Ionic Liquid Mixtures: Molecular Dynamics Simulations and Optical Kerr Effect Spectroscopy

ChemPhysChem ◽  
2012 ◽  
Vol 13 (7) ◽  
pp. 1687-1700 ◽  
Author(s):  
Fehmi Bardak ◽  
Dong Xiao ◽  
Larry G. Hines ◽  
Pillhun Son ◽  
Richard A. Bartsch ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Kerr Effect ◽  
Liquid Mixtures ◽  
Optical Kerr Effect ◽  
Dynamics Simulations ◽  
Nanostructural Organization

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.

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