Electrical property of a sulfuric acidwater mixture from the first-principles molecular dynamics simulation
The electrical property of aqueous sulfuric acid has been studied by the first-principles molecular dynamics simulation. The calculated conductivity of aqueous sulfuric acid solution from our simulation is 0.33 S/cm, which agrees reasonably with an experimental value. This implies the applicability of the method used in this study for electrochemical systems.
first-principles molecular dynamics aqueous sulfuric acid proton transfer