Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations

2010 ◽  
Vol 132 (12) ◽  
pp. 124506 ◽  
Author(s):  
Stefan Zahn ◽  
Jens Thar ◽  
Barbara Kirchner
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Protic Ionic Liquid ◽  
Structure And Dynamics ◽  
Dynamics Simulations

scholarly journals Interface Structure in Li-Metal/[Pyr14][TFSI]-Ionic Liquid System from ab Initio Molecular Dynamics Simulations

2019 ◽  
Vol 10 (16) ◽  
pp. 4577-4586 ◽  
Author(s):  
Boris V. Merinov ◽  
Sergey V. Zybin ◽  
Saber Naserifar ◽  
Sergey Morozov ◽  
Julius Oppenheim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Interface Structure ◽  
Liquid System ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations

2016 ◽  
Vol 18 (8) ◽  
pp. 6132-6145 ◽  
Author(s):  
Ashu Choudhary ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Hydration Shell ◽  
Solvation Shell ◽  
Ab Initio Molecular Dynamics ◽  
Anisotropic Structure ◽  
Structure And Dynamics ◽  
Dynamics Simulations

The anisotropic structure and dynamics of the hydration shell of a benzene solute in liquid water have been investigated by means of ab initio molecular dynamics simulations using the BLYP (Becke–Lee–Yang–Parr) and dispersion corrected BLYP-D functionals.

scholarly journals Li-diffusion at the interface between Li-metal and [Pyr14][TFSI]-ionic liquid: Ab initio molecular dynamics simulations

2020 ◽  
Vol 152 (3) ◽  
pp. 031101 ◽  
Author(s):  
Boris V. Merinov ◽  
Saber Naserifar ◽  
Sergey V. Zybin ◽  
Sergey Morozov ◽  
William A. Goddard ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document