First-principles molecular dynamics study on aqueous sulfuric acid solutions

2007 ◽  
Vol 126 (15) ◽  
pp. 154510 ◽  
Author(s):  
Yoong-Kee Choe ◽  
Eiji Tsuchida ◽  
Tamio Ikeshoji
Keyword(s):  
Molecular Dynamics ◽  
Sulfuric Acid ◽  
First Principles ◽  
Acid Solutions ◽  
Aqueous Sulfuric Acid ◽  
Sulfuric Acid Solutions ◽  
First Principles Molecular Dynamics

scholarly journals First-principles molecular dynamics simulation study on Ti4+ ion in aqueous sulfuric acid

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035224
Author(s):  
Yoong-Kee Choe ◽  
Eiji Tsuchida ◽  
Kazuya Tokuda ◽  
Jun Otsuka ◽  
Yoshihiro Saito ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Sulfuric Acid ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
First Principles ◽  
Dynamics Simulation ◽  
Aqueous Sulfuric Acid ◽  
First Principles Molecular Dynamics

Electrochemistry of Gold in Aqueous Sulfuric Acid Solutions under Neural Stimulation Conditions

2005 ◽  
Vol 152 (7) ◽  
pp. E212 ◽  
Author(s):  
Daniel R. Merrill ◽  
Ionel C. Stefan ◽  
Daniel A. Scherson ◽  
J. Thomas Mortimer
Keyword(s):  
Sulfuric Acid ◽  
Neural Stimulation ◽  
Acid Solutions ◽  
Aqueous Sulfuric Acid ◽  
Sulfuric Acid Solutions

scholarly journals Uptake of hypobromous acid (HOBr) by aqueous sulfuric acid solutions: low-temperature solubility and reaction

2005 ◽  
Vol 5 (6) ◽  
pp. 1577-1587 ◽  
Author(s):  
L. T. Iraci ◽  
R. R. Michelsen ◽  
S. F. M. Ashbourn ◽  
T. A. Rammer ◽  
D. M. Golden
Keyword(s):  
Sulfuric Acid ◽  
Stratospheric Aerosol ◽  
Acid Solutions ◽  
Aerosol Composition ◽  
Gaseous Products ◽  
Aqueous Sulfuric Acid ◽  
Key Species ◽  
Hypobromous Acid ◽  
Equilibrium Concentrations ◽  
Sulfuric Acid Solutions

Abstract. Hypobromous acid (HOBr) is a key species linking inorganic bromine to the chlorine and odd hydrogen chemical families. We have measured the solubility of HOBr in 45-70wt% sulfuric acid solutions representative of upper tropospheric and lower stratospheric aerosol composition. Over the temperature range 201-252 K, HOBr is quite soluble in sulfuric acid, with an effective Henry's law coefficient, H*=104-107mol L-1atm-1. H* is inversely dependent on temperature, with ΔH=-45.0±5.4 kJ mol-1 and ΔS=-101±24 J mol-1K-1 for 55-70wt% H2SO4 solutions. Our study includes temperatures which overlap both previous measurements of HOBr solubility. For uptake into 55-70wt% H2SO4, the solubility is described by log H*=(2349±280)/T-(5.27±1.24). At temperatures colder than ~213K, the solubility of HOBr in 45wt% H2SO4 is at least a factor of five larger than in 70wt% H2SO4, with log H*=(3665±270)/T-(10.63±1.23). The solubility of HOBr is comparable to that of HBr, indicating that upper tropospheric and lower stratospheric aerosols should contain equilibrium concentrations of HOBr which equal or exceed those of HBr. Upon uptake of HOBr into aqueous sulfuric acid in the presence of other brominated gases, particularly for 70wt% H2SO4 solution, our measurements demonstrate chemical reaction of HOBr followed by evolution of gaseous products including Br2O and Br2.

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