Diffusion of 1,2,3-Benzotriazole as a Volatile Corrosion Inhibitor through Common Polymer Films Using the Molecular Dynamics Simulation Method

Diffusion of 1,2,3-benzotriazole (BT), as one of the volatile corrosion inhibitors (VCI) for copper and steel, through several polymers was investigated using molecular dynamics simulation (MD). MD were performed by employing the COMPASS force field to estimate the diffusivity of BT through polyethylene (PE), polypropylene (PP), polyvinyl chloride (PVC), and Nylon 6 as potential hosts for anticorrosion film packaging purposes. The diffusion coefficients (D) of BT in these polymers were calculated by constructing an amorphous cell, each containing BT and one of these polymers. After constructing the cell, a molecular dynamics simulation was performed to calculate the mean square displacement of the BT molecule. Simulation results showed that BT can diffuse through PVC easier than the other polymers. Among these hosts the Nylon 6 had the lowest D value, implying that this polymer can maintain BT for a long time. The temperature dependence of diffusion through PE, as the most common VCI film, was studied and the activation energy (Q_d) and pre-exponential diffusion coefficient (D₀) in Arrhenius equation were calculated.