Fengjuan Wang^1,2, Shengping Wu^1,2,*, Jinyang Jiang^1,2,*

CMES-Computer Modeling in Engineering & Sciences, Vol.116, No.1, pp. 1-10, 2018, DOI: 10.31614/cmes.2018.03834

Abstract Corrosion inhibition performances of three purine derivatives were investigated systematically by employing DFT and molecular modeling. The relationship between macroscopic inhibition efficiency and quantum chemical properties was discussed from multiple perspectives, based on frontier orbital theory, and Fukui function theories. Comparative experimental and theoretical studies were taken, indicating the inhibition efficiency could be analyzed in the order of guanine <2,6-diaminopurine <2,6-dithiopurine. The sulphur atom (S5) was validated to be the most susceptible site for electrophile via quantitative surface analysis. More >

Sudib K. Mishra¹, J. K. Paik², S. N. Atluri¹

CMES-Computer Modeling in Engineering & Sciences, Vol.50, No.1, pp. 67-96, 2009, DOI:10.3970/cmes.2009.050.067

Abstract We present a simulation based study, by combining several models involving multiple time scales and physical processes, which govern the interfacial stress corrosion cracking (SCC) in grain boundaries, layered composites or bi-materials, and the mechanisms of inhibition using `smart' agents. The inhibiting agents described herein, automatically sense the initiation of damage, migrate to the sites and delay the corrosion kinetics involved in the process. The phenomenon of SCC is simulated using the lattice spring model (for the mechanical stresses), coupled with a finite difference model of diffusing species, causing the dissolution of the interfacial bonds. The dissolution is expressed through… More >