First Principles Molecular Dynamics Simulation of a Task-Specific Ionic Liquid Based on Silver−Olefin Complex: Atomistic Insights into a Separation Process

2008 ◽  
Vol 112 (33) ◽  
pp. 10202-10206 ◽  
Author(s):  
De-en Jiang ◽  
Sheng Dai
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Separation Process ◽  
Dynamics Simulation ◽  
Task Specific Ionic Liquid ◽  
First Principles Molecular Dynamics

scholarly journals First‐principles molecular‐dynamics simulation of liquid CsPb

1995 ◽  
Vol 103 (12) ◽  
pp. 5031-5040 ◽  
Author(s):  
G. A. de Wijs ◽  
G. Pastore ◽  
A. Selloni ◽  
W. van der Lugt
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
First Principles Molecular Dynamics

scholarly journals First-principles molecular dynamics simulation of the Ca2UO2(CO3)3 complex in water

2016 ◽  
Vol 45 (24) ◽  
pp. 9812-9819 ◽  
Author(s):  
Chad Priest ◽  
Ziqi Tian ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Dynamics Simulation ◽  
Ca Ions ◽  
Hydrogen Bonding Network ◽  
First Principles Molecular Dynamics

First principles molecular dynamics simulation reveals the structure and solvation of the Ca2UO2(CO3)3 complex in water and the hydrogen bonding network that differentiates the two Ca ions.

Sign in / Sign up

Export Citation Format

Share Document