scholarly journals Spontaneous liquid water dissociation on hybridised boron nitride and graphene atomic layers from ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (19) ◽  
pp. 10710-10716 ◽  
Author(s):  
Benoît Grosjean ◽  
Anton Robert ◽  
Rodolphe Vuilleumier ◽  
Marie-Laure Bocquet
Keyword(s):  
Molecular Dynamics ◽  
Boron Nitride ◽  
Water Molecule ◽  
Ab Initio ◽  
Liquid Water ◽  
High Reactivity ◽  
Ab Initio Molecular Dynamics ◽  
Water Dissociation ◽  
Interfacial Water ◽  
Dynamics Simulations

By means of ab initio simulations we unveil the high reactivity of boron nitride–graphene planar heterostructure immersed in liquid water: an interfacial water molecule is found to spontaneously chemisorb and deprotonate at one composite border.

scholarly journals Ab initio molecular dynamics studies of formic acid dimer colliding with liquid water

2018 ◽  
Vol 20 (36) ◽  
pp. 23717-23725 ◽  
Author(s):  
Vesa Hänninen ◽  
Garold Murdachaew ◽  
Gilbert M. Nathanson ◽  
R. Benny Gerber ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of formic acid (FA) dimer colliding with liquid water at 300 K have been performed using density functional theory.

scholarly journals Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

2017 ◽  
Vol 8 (5) ◽  
pp. 3554-3565 ◽  
Author(s):  
Luis Ruiz Pestana ◽  
Narbe Mardirossian ◽  
Martin Head-Gordon ◽  
Teresa Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics ◽  
Ambient Conditions ◽  
Generalized Gradient ◽  
High Quality ◽  
Generalized Gradient Approximation ◽  
Dynamics Simulations

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm−3 or 1 atm).

Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field

2016 ◽  
Vol 18 (33) ◽  
pp. 23164-23173 ◽  
Author(s):  
Giuseppe Cassone ◽  
Fabrizio Creazzo ◽  
Paolo V. Giaquinta ◽  
Franz Saija ◽  
A. Marco Saitta
Keyword(s):  
Molecular Dynamics ◽  
Electric Field ◽  
Proton Transfer ◽  
Ab Initio ◽  
Strong Field ◽  
Ab Initio Molecular Dynamics ◽  
Water Dissociation ◽  
Nacl Solution ◽  
Salty Water ◽  
Dynamics Simulations

Ab initio molecular dynamics simulations of salty water under an electric field reveal two regimes of the relative mobilities of chlorine and sodium ions. When water dissociation and proton transfer are actived at strong field intensities, the presence of the ions hinders the efficiency of the proton transfer mechanism.

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.

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