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The solvation of Na+ in water: First-principles simulations

✍ Scribed by White, Jody A.; Schwegler, Eric; Galli, Giulia; Gygi, François


Book ID
125440714
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
229 KB
Volume
113
Category
Article
ISSN
0021-9606

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## Abstract With Car–Parrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions