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. (C) 2013 Elsevier B.V. All rights reserved.