Molecular Dynamic (MD) simulations of studied inhibitor for the iron corrosion with materials studio ?
Hi, i working with Materials studio, I want use materials studio to do this work " Molecular Dynamic (MD) simulations of studied inhibitor in this study have been carried out in a simulation box with periodic boundary conditions taking Materials Studio. The iron crystal was imported and cleaved along (110) plane and a slab of 5 Å was employed. The Fe (110) surface was relaxed by minimizing its energy with the help of smart minimizer method. Fe (110) surface was inflated to a (10 × 10) super cell in order to provide a large surface for the interaction of the acrylic acids. A vacuum slab with zero thickness was built. A supercell with a size of a=b=24.82Å c =25.14Å, consisting of 500 H2O and molecules of tested inhibitors was created. The simulation was carried out in a simulation box (24.82 × 24.82 × 35.69 Å3) using discover module with a time step of 1 fs and simulation time of 500 ps performed at 298 K, NVT ensemble, and COMPASS force field." Could anybody help to do this study?