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Molecular dynamics simulation study of glass transition in hydrated Nafion

✍ Scribed by Ozmaian, M.; Naghdabadi, R.


Book ID
125443916
Publisher
John Wiley and Sons
Year
2014
Tongue
English
Weight
802 KB
Volume
52
Category
Article
ISSN
0887-6266

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Molecular dynamics was used to study the hydration of superoxide (0 2). The Helmholtz free energy of hydration of 0, was estimated by the thermodynamic integration method. The diffusion of 0, and the water structure around 0 2 were also studied. Two water models were used in the calculations and the