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Molecular dynamics simulation of oxygen diffusion in dry and water-containing poly(vinyl alcohol)

✍ Scribed by G.E. Karlsson; U.W. Gedde; M.S. Hedenqvist

Book ID
108247705
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
381 KB
Volume
45
Category
Article
ISSN
0032-3861

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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