Synergistic effect between 2-oleyl-1-oleylamidoethyl imidazoline ammonium methylsulfate and halide ion by molecular dynamics simulation

Molecular dynamics simulation method was adopted to investigate the synergistic inhibition mechanism of three inhibitor membranes, including ODD–Cl−, ODD–Br− and ODD–I−. The effects of diffusion coefficient, fractional free volume, self-diffusion coefficient and interaction energy on the synergistic inhibition mechanism were studied. The results demonstrated that the value of diffusion coefficient, fractional free volume, self-diffusion coefficient and interaction energy decreased in the order ODD–Cl− > ODD–Br− > ODD–I−. The synergistic inhibition effect increased in the order ODD–Cl− < ODD–Br− < ODD–I−. It agreed well with the previous experimental results.