Molecular Mechanism of CO2and SO2Molecules Binding to the Air/Liquid Interface of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid: A Molecular Dynamics Study with Polarizable Potential Models

2010 ◽  
Vol 114 (46) ◽  
pp. 14965-14971 ◽  
Author(s):  
Collin D. Wick ◽  
Tsun-Mei Chang ◽  
Liem X. Dang
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Mechanism ◽  
Liquid Interface ◽  
Potential Models ◽  
Air Liquid Interface

Anion Configuration at the Air/Liquid Interface of Ionic Liquid [bmim]OTf Studied by Sum-Frequency Generation Spectroscopy

2008 ◽  
Vol 112 (38) ◽  
pp. 11936-11941 ◽  
Author(s):  
Takashi Iwahashi ◽  
Takayuki Miyamae ◽  
Kaname Kanai ◽  
Kazuhiko Seki ◽  
Doseok Kim ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Sum Frequency Generation ◽  
Liquid Interface ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation ◽  
Air Liquid Interface

scholarly journals Determining the composition of the vacuum–liquid interface in ionic-liquid mixtures

2018 ◽  
Vol 206 ◽  
pp. 497-522 ◽  
Author(s):  
E. J. Smoll ◽  
M. A. Tesa-Serrate ◽  
S. M. Purcell ◽  
L. D’Andrea ◽  
D. W. Bruce ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Liquid Mixtures ◽  
Liquid Interface ◽  
Liquid Interfaces ◽  
Dynamics Simulations

The vacuum–liquid interfaces of a number of ionic-liquid mixtures have been investigated using a combination of RAS-LIF, selected surface tension measurements, and molecular dynamics simulations.

scholarly journals Contact angle and adsorption energies of nanoparticles at the air–liquid interface determined by neutron reflectivity and molecular dynamics

Nanoscale ◽  
2015 ◽  
Vol 7 (13) ◽  
pp. 5665-5673 ◽  
Author(s):  
Javier Reguera ◽  
Evgeniy Ponomarev ◽  
Thomas Geue ◽  
Francesco Stellacci ◽  
Fernando Bresme ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Contact Angle ◽  
Contact Angles ◽  
Liquid Interface ◽  
Neutron Reflectivity ◽  
New Approach ◽  
Adsorption Energies ◽  
Air Liquid Interface

A new approach, based on in situ neutron reflectivity and molecular dynamics has been developed for calculating contact angles of nanoparticles at interfaces.

Molecular mechanism of CO2 absorption in phosphonium amino acid ionic liquid

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 55438-55443 ◽  
Author(s):  
Prabhat Prakash ◽  
Arun Venkatnathan
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Molecular Mechanism ◽  
Time Scale ◽  
Co2 Absorption ◽  
Preferential Interaction ◽  
Dynamics Simulations ◽  
Amino Acid Ionic Liquid

The time-scale and site preferential interaction of CO2 absorption in tetra-butylphosphonium lysinate amino acid ionic liquid is examined using molecular dynamics simulations.

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