Quantum Mechanical and Molecular Dynamics Simulations of Dual-Amino-Acid Ionic Liquids for CO2 Capture

2016 ◽  
Vol 120 (49) ◽  
pp. 27734-27745 ◽  
Author(s):  
Abdul Rajjak Shaikh ◽  
Hamed Karkhanechi ◽  
Eiji Kamio ◽  
Tomohisa Yoshioka ◽  
Hideto Matsuyama
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Quantum Mechanical ◽  
Dynamics Simulations

A theoretical study on mixtures of amino acid-based ionic liquids

2018 ◽  
Vol 20 (15) ◽  
pp. 10213-10223 ◽  
Author(s):  
Cesar Herrera ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Theoretical Study ◽  
Liquid Mixtures ◽  
Microscopic Level ◽  
Dynamics Simulations

Ionic liquid mixtures containing amino acid anions are studied at the microscopic level using molecular dynamics simulations.

scholarly journals Understanding CO2 capture kinetics and energetics by ionic liquids with molecular dynamics simulation

RSC Advances ◽  
2020 ◽  
Vol 10 (24) ◽  
pp. 13968-13974
Author(s):  
Fan Yang ◽  
Xianjuan Wang ◽  
Yang Liu ◽  
Yanmei Yang ◽  
Mingwen Zhao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Co2 Capture ◽  
Alkyl Chain ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Key Characters

The interactions between ionic liquids (ILs) and CO2 were studied by molecular dynamics simulations. Several key characters, including the volumes of cations and anions, the length of the alkyl chain have been assessed on CO2 capture capability.

Molecular dynamics simulations of the structure and transport properties of tetra-butylphosphonium amino acid ionic liquids

2011 ◽  
Vol 13 (19) ◽  
pp. 8826 ◽  
Author(s):  
M. H. Kowsari ◽  
Saman Alavi ◽  
Bijan Najafi ◽  
K. Gholizadeh ◽  
E. Dehghanpisheh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Amino Acid ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Dynamics Simulations

scholarly journals New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48621-48631 ◽  
Author(s):  
Eleanor R. Turpin ◽  
Sam Mulholland ◽  
Andrew M. Teale ◽  
Boyan B. Bonev ◽  
Jonathan D. Hirst
Keyword(s):  
Molecular Dynamics ◽  
Amino Acid ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Amino Acid Residues ◽  
Charmm Force Field ◽  
Force Field Parameters ◽  
Dynamics Simulations
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