An Ab Initio Molecular Dynamics Study of the Hydrolysis Reaction of Sulfur Trioxide Catalyzed by a Formic Acid or Water Molecule

2020 ◽  
Vol 124 (10) ◽  
pp. 1922-1928
Author(s):  
Pinja Kangas ◽  
Vesa Hänninen ◽  
Lauri Halonen
Keyword(s):  
Molecular Dynamics ◽  
Water Molecule ◽  
Formic Acid ◽  
Ab Initio ◽  
Sulfur Trioxide ◽  
Hydrolysis Reaction ◽  
Ab Initio Molecular Dynamics

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.

Direct ab initio molecular dynamics study of the two photodissociation channels of formic acid

2005 ◽  
Vol 308 (3) ◽  
pp. 325-334 ◽  
Author(s):  
Yuzuru Kurosaki ◽  
Keiichi Yokoyama ◽  
Yoshiaki Teranishi
Keyword(s):  
Molecular Dynamics ◽  
Formic Acid ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

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.

Ab initio molecular dynamics study of the hydrolysis reaction of diborane

2007 ◽  
Vol 9 (29) ◽  
pp. 3857 ◽  
Author(s):  
Elisa Di Pietro ◽  
Gianni Cardini ◽  
Vincenzo Schettino
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Hydrolysis Reaction ◽  
Ab Initio Molecular Dynamics

Ab initio Molecular Dynamics Study of the Hydrolysis Reaction of Diborane.

ChemInform ◽  
2007 ◽  
Vol 38 (39) ◽  
Author(s):  
Elisa Di Pietro ◽  
Gianni Cardini ◽  
Vincenzo Schettino
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Hydrolysis Reaction ◽  
Ab Initio Molecular Dynamics

scholarly journals CuCl Complexation in the Vapor Phase: Insights from Ab Initio Molecular Dynamics Simulations

Geofluids ◽  
2018 ◽  
Vol 2018 ◽  
pp. 1-12 ◽  
Author(s):  
Yuan Mei ◽  
Weihua Liu ◽  
A. A. Migdiov ◽  
Joël Brugger ◽  
A. E. Williams-Jones
Keyword(s):  
Molecular Dynamics ◽  
Water Molecule ◽  
Ab Initio ◽  
Hydration Number ◽  
Hydration Shell ◽  
Md Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Low Density ◽  
Fluid Density ◽  
Hydration Numbers

We investigated the hydration of the CuCl0 complex in HCl-bearing water vapor at 350°C and a vapor-like fluid density between 0.02 and 0.09 g/cm3 using ab initio molecular dynamics (MD) simulations. The simulations reveal that one water molecule is strongly bonded to Cu(I) (first coordination shell), forming a linear [H2O-Cu-Cl]0 moiety. The second hydration shell is highly dynamic in nature, and individual configurations have short life-spans in such low-density vapors, resulting in large fluctuations in instantaneous hydration numbers over a timescale of picoseconds. The average hydration number in the second shell (m) increased from ~0.5 to ~3.5 and the calculated number of hydrogen bonds per water molecule increased from 0.09 to 0.25 when fluid density (which is correlated to water activity) increased from 0.02 to 0.09 g/cm3 (fH2O 1.72 to 2.05). These changes of hydration number are qualitatively consistent with previous solubility studies under similar conditions, although the absolute hydration numbers from MD were much lower than the values inferred by correlating experimental Cu fugacity with water fugacity. This could be due to the uncertainties in the MD simulations and uncertainty in the estimation of the fugacity coefficients for these highly nonideal “vapors” in the experiments. Our study provides the first theoretical confirmation that beyond-first-shell hydrated metal complexes play an important role in metal transport in low-density hydrothermal fluids, even if it is highly disordered and dynamic in nature.

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