Electrical property of a sulfuric acid-water mixture from the first-principles molecular dynamics simulation
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Computer Physics Communications
دوره 177 شماره
صفحات -
تاریخ انتشار 2007