Temperature effects on adsorption and diffusion dynamics of CH3CH2(ads) and H3C–C≡C(ads) on Ag(111) surface and their self-coupling reactions: Ab initio molecular dynamics approach

2014 ◽  
Vol 140 (2) ◽  
pp. 024706
Author(s):  
Shao-Yu Lu ◽  
Jyh-Shing Lin
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Reactions ◽  
Diffusion Dynamics ◽  
And Diffusion

Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

2015 ◽  
Vol 117 (17) ◽  
pp. 17B705 ◽  
Author(s):  
Yaocen Wang ◽  
Akira Takeuchi ◽  
Akihiro Makino ◽  
Yunye Liang ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Alloy ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Atomic Packing ◽  
And Diffusion

Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation

2017 ◽  
Vol 19 (31) ◽  
pp. 20551-20558 ◽  
Author(s):  
Raúl Guerrero-Avilés ◽  
Walter Orellana
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Hydrated Ions ◽  
And Diffusion

The energetics and diffusion of water molecules and hydrated ions (Na+, Cl−) passing through nanopores in graphene are addressed by dispersion-corrected density functional theory calculations and ab initio molecular dynamics (MD) simulations.

Ab initio molecular dynamics study of metallocene-catalysed ethylene polymerisation: temperature effects

1996 ◽  
Vol 363 (3) ◽  
pp. 269-278 ◽  
Author(s):  
Gerard H.J. van Doremaele ◽  
Robert J. Meier ◽  
Simonetta Iarlori ◽  
Francesco Buda
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Temperature Effects ◽  
Ab Initio Molecular Dynamics ◽  
Ethylene Polymerisation
Sign in / Sign up

Export Citation Format

Share Document