标题： 抗铜腐蚀添加剂在铜表面吸附过程的分子动力学分析 显示英文标题

标题： Molecular dynamics analysis of adsorption process of anti-copper-corrosion additives to the copper surface

摘要： 作为防腐添加剂在金属表面吸附过程的模型体系，完成了苯并三唑（BTA）分子与铜板的分子动力学模拟。 作为力场，ReaxFF被用于模拟固体表面的吸附动力学和电荷转移。 展示了两种模拟。 为了研究表面的物理吸附，对BTA分子在氧化铜（II）板上的吸附过程进行了模拟。 BTA分子平行于表面形成了吸附层，并发现了由于表面扩散导致的分子聚集。 为了研究表面的选择性化学吸附，使用了一个混合板，该板同时包含铜（Cu）区域和氧化亚铜（Cu2O）区域。 发现了一种选择性吸附现象。 吸附在Cu区域的BTA分子数量是吸附在Cu2O区域的5倍。 对电荷转移的详细动力学研究表明，由于金属表面的电荷转移导致的表面扩散和极化增强引起了选择性吸附。 在实际现象中，少数防腐添加剂能够保护金属表面的原因被认为是由于这种对新形成金属表面的吸附选择性。 显示英文摘要

摘要： As a model system of the adsorption process of anti-corrosion additives on a metal surface, molecular dynamics simulations of benzotriazole (BTA) molecules with copper slabs were completed. As a force field, ReaxFF was used to simulate both adsorption dynamics and the charge transfer on the solid surface. Two simulations are presented. In order to investigate the physical adsorption on the surface, the simulation was done for the adsorption process of BTA molecules on the copper (II) oxide slab. BTA molecules formed on adsorbed layer in parallel to the surface, and aggregation of the molecules due to the surface diffusion was found. In order to investigate the selective and chemical adsorption on the surface, a hybrid slab, which has both a copper (Cu) area and a copper (I) oxide (Cu2O) area, was used. A selective adsorption phenomenon was found. The number of BTA molecules adsorbed on the Cu area is 5 times greater than that on the Cu2O area. Detailed dynamics focused on charge transfer showed a surface diffusion and enhancement of polarization due to charge transfer from the metal surface caused the selective adsorption. In a real phenomenon, the reason why a few anti-corrosion additives are able to protect a metal surface is postulated to be due to this selective nature of adsorption onto a newly formed metal surface.