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Molecular dynamics studies of the interaction between water and oxide surfaces

โœ Scribed by E. Dushanov, Kh. Kholmurodov, K. Yasuoka

Book ID
118726013
Publisher
SP MAIK Nauka/Interperiodica
Year
2012
Tongue
English
Weight
628 KB
Volume
9
Category
Article
ISSN
1547-4771

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Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal
โœ JianPing Zeng; JianYing Zhang; XueDong Gong ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 669 KB

The interactions of benzotriazole (BTA) and 1-hydroxybenzotriazole (1-OH-BTA) with cuprous oxide (Cu 2 O) crystal have been simulated by molecular dynamics in water solution. The results show that both BTA and 1-OH-BTA can bind tightly with Cu 2 O in water environment. Under different temperatures,