Effect of alkyl chain length on inhibition performance of imidazoline derivatives investigated by molecular dynamics simulation

Abstract

Abstract In this article, the inhibition efficiency of imidazoline derivatives with different alkyl chain was investigated from aspect of diffusion using molecular dynamics method. The diffusion coefficient of three corrosive ions in the inhibitor membrane was proposed to evaluate the inhibition efficiency, and three related parameters, fractional free volume of membrane, interaction energy between membrane and particle, mobility of inhibitor membrane, were also discussed to illuminate the diffusion performance of corrosive particles in inhibitor membrane at length. These researches provide one more reasonable theoretical method to evaluate the inhibition efficiency, and may have important significance for the filtration of inhibitor.