Dynamics of Water Molecules in the Br-Solvation Shell:  An ab Initio Molecular Dynamics Study

2001 ◽  
Vol 123 (38) ◽  
pp. 9484-9485 ◽  
Author(s):  
Simone Raugei ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Solvation Shell ◽  
Ab Initio Molecular Dynamics ◽  
Water Molecules

AN AB INITIO MOLECULAR DYNAMICS STUDY ON THE SOLVATION OF FORMATE ION AND FORMIC ACID IN WATER

2012 ◽  
Vol 11 (05) ◽  
pp. 1019-1032 ◽  
Author(s):  
QIUBO CHEN ◽  
ZHIFENG LIU ◽  
CHEE HOW WONG
Keyword(s):  
Molecular Dynamics ◽  
Formic Acid ◽  
Ab Initio ◽  
Thermal Dissociation ◽  
Ab Initio Molecular Dynamics ◽  
Water Molecules ◽  
Hydrogen Bond Interaction ◽  
Acidic Dissociation ◽  
Partial Dissociation ◽  
Dynamics Simulations

Formate ion and formic acid are linked in water by the equilibrium for the acidic dissociation of formic acid, which as the simplest carboxylic acid is an important model system. In this study, the microscopic details of the solvation around a formate ion and around a formic acid molecule in aqueous solution are explored by ab initio molecular dynamics simulations, at 300, 500, 700, and 900 K. The formate ion exerts a strong influence on the surrounding solvent molecules by hydrogen bonding, which restricts the access of other water molecules. With rising temperature, the hydrogen bonds are disrupted, and the space around formic acid becomes more accessible. Solvation of the formic acid is marked by its partial dissociation to produce a proton, and the hydrogen bond interaction around a formic acid is not as strong as that around a formate ion. The acidic dissociation becomes less favorable as temperature rises, which indicates a lesser catalytic role for the water molecules in the thermal dissociation of formic acid.

An ab initio molecular dynamics study on hydrogen bonds between water molecules

2012 ◽  
Vol 136 (16) ◽  
pp. 164313 ◽  
Author(s):  
Zhang Pan ◽  
Jing Chen ◽  
Gang Lü ◽  
Yi-Zhao Geng ◽  
Hui Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Water Molecules

scholarly journals Tetrahydrofuran (THF)-Mediated Structure of THF·(H2O)n=1–10: A Computational Study on the Formation of the THF Hydrate

Crystals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 73 ◽  
Author(s):  
Jinxiang Liu ◽  
Yujie Yan ◽  
Youguo Yan ◽  
Jun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Computational Study ◽  
Ab Initio Molecular Dynamics ◽  
Water Molecules ◽  
Binding Ability ◽  
Hexagonal Ring ◽  
Weak Hydrogen Bonds ◽  
Dynamics Simulations ◽  
H2 Molecule

Tetrahydrofuran (THF) is well known as a former and a promoter of clathrate hydrates, but the molecular mechanism for the formation of these compounds is not yet well understood. We performed ab initio calculations and ab initio molecular dynamics simulations to investigate the formation, structure, and stability of THF·(H2O)n=1–10 and its significance to the formation of the THF hydrate. Weak hydrogen bonds were found between THF and water molecules, and THF could promote water molecules from the planar pentagonal or hexagonal ring. As a promoter, THF could increase the binding ability of the CH4, CO2, or H2 molecule onto a water face, but could also enhance the adsorption of other THF molecules, causing an enrichment effect.

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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