아미노산 통합이 트리아진 기반 부식 억제제의 철 표면 결합 능력에 미치는 영향에 대한 분자 동역학 연구

Abstract

Theoretical investigations into the adsorption of molecules on metal surfaces play a pivotal role in the development of more efficient corrosion inhibitors. This tudy integrates Molecular Dynamics (MD) and COSMO-RS simulations to assess corrosion inhibitors' interaction and solvation properties. The inhibitors include glycine, IDA, 5-APA, and two triazine derivatives (Tris-Gly and Tris-IDA) for carbon steel protection. MD simulations show that protonation reduces inhibitor mobility by enhancing electrostatic interactions and hydrogen bonding. COSMO-RS analysis confirms strong hydrogen bonding with water, particularly for protonated inhibitors. These combined insights highlight the role of molecular diffusion and solvation effects in inhibitor performance, aiding in the design of more effective corrosion inhibitors