Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal

The interactions of benzotriazole (BTA) and 1-hydroxybenzotriazole (1-OH-BTA) with cuprous oxide (Cu2O) crystal have been simulated by molecular dynamics in water solution. The results show that both BTA and 1-OH-BTA can bind tightly with Cu2O in water environment. Under different temperatures, the order of binding energies of 1-OH-BTA with the (0 0 1) face of Cu2O 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 H2O molecules and the copper atoms of Cu2O, and hydrogen bonds are formed between the oxygen atoms of Cu2O and 1-OH-BTA and the hydrogen atoms of water on the water–Cu2O interface. Hydrogen bonds are also formed between the oxygen atoms of H2O molecules and the hydrogen atoms of hydroxyls in 1-OH-BTA. These cause the result that 1-OH-BTA interacts with Cu2O more strongly and therefore has better corrosion inhibition performance.