摘要
Using molecular dynamics simulations based on classical mechanic method, the mechanism of competitive adsorption between gasoline detergent and deposit on Fe(110) surface was investigated. The representative simulation relating to the deposit molecule and the gasoline detergent molecule with high market share were selected as the model compound. It was found that when the detergent and deposit molecules exist at the same time, the detergent molecules would compete with the deposit molecules to reduce the adsorption of the deposit on Fe(110) so as to protect the metal surface. In addition, the ESP distribution is further confirmed that the detergent molecule has higher adsorption ability than the deposit molecule with the DFT theory. The essence of competitive adsorption is further revealed in detail, which is very important for the development of new type high-efficiency detergent additives.
Using molecular dynamics simulations based on classical mechanic method, the mechanism of competitive adsorption between gasoline detergent and deposit on Fe(110) surface was investigated. The representative simulation relating to the deposit molecule and the gasoline detergent molecule with high market share were selected as the model compound. It was found that when the detergent and deposit molecules exist at the same time, the detergent molecules would compete with the deposit molecules to reduce the adsorption of the deposit on Fe(110) so as to protect the metal surface. In addition, the ESP distribution is further confirmed that the detergent molecule has higher adsorption ability than the deposit molecule with the DFT theory. The essence of competitive adsorption is further revealed in detail, which is very important for the development of new type high-efficiency detergent additives.
作者简介
Corresponding author: Dr. Li Na, E-mail: lina.ripp@sinopec.com.
