Interaction energies, structure, and dynamics at functionalized graphitic structure–liquid phase interfaces in an aqueous calcium sulfate solution by molecular dynamics simulation

Carbon ◽  
2010 ◽  
Vol 48 (4) ◽  
pp. 1210-1223 ◽  
Author(s):  
F. Sanchez ◽  
L. Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Calcium Sulfate ◽  
Sulfate Solution ◽  
Dynamics Simulation ◽  
Interaction Energies ◽  
Graphitic Structure ◽  
Structure And Dynamics ◽  
Structure Liquid

Molecular dynamics simulation of geminal dicationic ionic liquids [Cn(mim)2][NTf2]2 – structural and dynamical properties

2018 ◽  
Vol 20 (1) ◽  
pp. 435-448 ◽  
Author(s):  
Majid Moosavi ◽  
Fatemeh Khashei ◽  
Elaheh Sedghamiz
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Molecular Basis ◽  
Dynamics Simulation ◽  
Bulk Liquid ◽  
Fundamental Understanding ◽  
Dicationic Ionic Liquids ◽  
Dynamical Properties

The structural and dynamical properties of two dicationic ionic liquids, i.e. [Cn(mim)2][NTf2]2 with n = 3 and 5, have been studied to obtain a fundamental understanding of the molecular basis of the macroscopic and microscopic properties of the bulk liquid phase.

Role of electronic polarization on the liquid phase affinity of calixarene–crown-ethers towards alkali cations: a QM/MM molecular dynamics simulation

2001 ◽  
Vol 272 (1) ◽  
pp. 47-59 ◽  
Author(s):  
Jérôme Golebiowski ◽  
Véronique Lamare ◽  
Marilia T.C. Martins-Costa ◽  
Claude Millot ◽  
Manuel F. Ruiz-López
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Liquid Phase ◽  
Crown Ethers ◽  
Dynamics Simulation ◽  
Alkali Cations ◽  
Electronic Polarization
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