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

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.

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Effect of anion reorientation on proton mobility in the solid acids family CsHyXO4 (X = S, P, Se, y = 1, 2) from ab initio molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06473g ◽

2020 ◽

Vol 22 (19) ◽

pp. 10738-10752 ◽

Cited By ~ 1

Author(s):

Christian Dreßler ◽

Daniel Sebastiani

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Proton Transfer ◽

Ab Initio ◽

Solid Acids ◽

Ab Initio Molecular Dynamics ◽

Proton Mobility ◽

Transfer Rates ◽

High Proton ◽

Dynamics Simulations

The high temperature phases of the solid acids CsHSeO4, CsHSO4 and CsH2PO4 show extraordinary high proton conductivities, which are enabled by the interplay of high proton transfer rates and frequent anion reorientation.

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The structure of water–methanol mixtures under an electric field: Ab initio molecular dynamics simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2015.06.049 ◽

2015 ◽

Vol 635 ◽

pp. 99-106 ◽

Cited By ~ 5

Author(s):

Jun He ◽

Vito Di Noto ◽

Stephen J. Paddison

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Structure Of Water ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Aqueous Glucosamine Solutions: Solvation Structure and Mechanism of Proton Transfer from Water to Amino Group

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c03821 ◽

2020 ◽

Vol 124 (32) ◽

pp. 6986-6997

Author(s):

Lilian T. F. de M. Camargo ◽

Roberta Signini ◽

Allane C. C. Rodrigues ◽

Yago Francisco Lopes ◽

Ademir J. Camargo

Keyword(s):

Molecular Dynamics ◽

Proton Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Amino Group ◽

Solvation Structure ◽

Dynamics Simulations

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Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

Physical Chemistry Chemical Physics ◽

10.1039/c0cp00130a ◽

2010 ◽

Vol 12 (31) ◽

pp. 8728 ◽

Cited By ~ 42

Author(s):

Bradley F. Habenicht ◽

Stephen J. Paddison ◽

Mark E. Tuckerman

Keyword(s):

Carbon Nanotubes ◽

Molecular Dynamics ◽

Proton Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Perfluorosulfonic Acid ◽

Functionalized Carbon Nanotubes ◽

Dynamics Simulations

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Role of gold nanocolloids on the photostability of 2-hydroxy-5-methyl benzaldehyde molecule and evidence of excited state intramolecular proton transfer process aided by DFT, non-adiabatic Ab Initio molecular dynamics simulations

Journal of Luminescence ◽

10.1016/j.jlumin.2017.04.038 ◽

2017 ◽

Vol 188 ◽

pp. 378-387 ◽

Cited By ~ 1

Author(s):

Gopa Dutta Pal ◽

Bipan Dutta ◽

Tapan Ganguly ◽

Joydeep Chowdhury

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Proton Transfer ◽

Ab Initio ◽

Transfer Process ◽

Intramolecular Proton Transfer ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Proton Transfer Process

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The Structure of Water-Methanol Mixtures Under an Electric Field: Ab Initio Molecular Dynamics Simulations

ECS Meeting Abstracts ◽

10.1149/ma2014-01/24/1071 ◽

2014 ◽

Keyword(s):

Molecular Dynamics ◽

Electric Field ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Structure Of Water ◽

Dynamics Simulations

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Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations

ACS Central Science ◽

10.1021/acscentsci.9b00447 ◽

2019 ◽

Vol 5 (7) ◽

pp. 1269-1277 ◽

Cited By ~ 9

Author(s):

Rongfeng Yuan ◽

Joseph A. Napoli ◽

Chang Yan ◽

Ondrej Marsalek ◽

Thomas E. Markland ◽

...

Keyword(s):

Molecular Dynamics ◽

Infrared Spectroscopy ◽

Proton Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Two Dimensional ◽

Dynamics Simulations ◽

Two Dimensional Infrared Spectroscopy

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06765e ◽

2020 ◽

Vol 22 (19) ◽

pp. 10710-10716 ◽

Cited By ~ 1

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.

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