Benchmarking Parameter Settings of Molecular Dynamics Simulation in Corrosion Inhibition Studies

Nowadays, many articles are published about the behavior of inhibitors in metal corrosion inhibition using molecular dynamics simulation. However, in these researches, for different structures and dynamic conditions, the settings of the input parameters are almost the same regardless of the accuracy of each measurement. Also, many details of the works are not revealed. Corrosion inhibition of iron metal (110) with four organic compounds is simulated in an aqueous environment. Settings were made on parameters such as forcefield type, algorithm, temperature control methods, and summation methods, and the temperature and energy profiles of the systems were obtained during the equilibrium step. Data accuracy was evaluated through statistical analysis of standard deviation. Under the benchmark of settings of parameters, values of radial distribution function and energy of interactions were calculated and analyzed. It was shown why benchmark input parameters and optimal settings are very important in the study of any metal-inhibitor system by molecular dynamics simulation method. The findings of this work can be a pattern for the works of other researchers in this field.