Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal

✍ Scribed by JianPing Zeng; JianYing Zhang; XueDong Gong

• Book ID: 104016687
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 669 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.10.006

✦ Synopsis

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, the order of binding energies of 1-OH-BTA with the (0 0 1) face of Cu 2 O crystal is 343 > 323 > 333 K, but that of BTA is 323 > 333 > 343 K, and at the same temperature, the magnitude of the former is larger than the latter, implying a better inhibition performance of 1-OH-BTA. The analysis of various interactions and pair correlation functions indicate that binding energies are mainly determined by Coulomb interaction. Bonds are formed between the oxygen atoms of H 2 O molecules and the copper atoms of Cu 2 O, and hydrogen bonds are formed between the oxygen atoms of Cu 2 O and 1-OH-BTA and the hydrogen atoms of water on the water-Cu 2 O interface. Hydrogen bonds are also formed between the oxygen atoms of H 2 O molecules and the hydrogen atoms of hydroxyls in 1-OH-BTA. These cause the result that 1-OH-BTA interacts with Cu 2 O more strongly and therefore has better corrosion inhibition performance.