Molecular Dynamics Simulation of Interaction between Cuprous Oxide Crystal and Benzotriazole Derivatives

J Chin Soc Corr Pro

2007, Vol. 27

Issue (6): 348-353 DOI:

Research Report

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Molecular Dynamics Simulation of Interaction between Cuprous Oxide Crystal and Benzotriazole Derivatives

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山东理工大学化工学院

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Abstract The interactions between corrosion inhibitors, i.e. benzotriazole (BTA), methyl of carboxybenzotriazole (CBTAH-ME), butyl of carboxybenzotriazole (CBTAH-BU), octyl of carboxybenzotriazole (CBTAH-OC) and Cu2O crystal have been simulated by molecular dynamics (MD). Results show that the order of binding energies of corrosion inhibitors with Cu2O crystal is as follows: CBTAH-OC>CBTAH-BU>CBTAH-ME>BTA. The analysis of various interactions and pair correlation functions of all systems indicates that binding energies are mainly determined by coulomb interaction. Benzotriazole and its derivatives are deformed during their combining with the (001) face of Cu2O crystal, and coordination bonds are formed between the copper atoms in Cu2O crystal and the nitrogen atoms in corrosion inhibitors.

Key words: molecular dynamics benzotriazole and its derivatives cuprous oxide corrosion inhibitors binding ener

Received: 22 January 2007

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. Molecular Dynamics Simulation of Interaction between Cuprous Oxide Crystal and Benzotriazole Derivatives. J Chin Soc Corr Pro, 2007, 27(6): 348-353 .

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https://www.jcscp.org/EN/ OR https://www.jcscp.org/EN/Y2007/V27/I6/348

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