2.2 MC and MD simulation
In these simulation, the Ni-W surface with OPD and PPD interactions, respectively were performed in the simulated corrosion environment by using the 6 atom-thick layer unit cell of Ni─W (110) surface (under periodic boundary condition) formed through the use of Virtual Crystal Approximation (VCA). The size of the slab model employed in the calculations was: 22.427 Å x 22.427 Å x 8.265 Å with and contained an addition of a 25 Å vacuum layer at C axis that embedded 380 H2O molecules/1 OPD/PPD molecule /20 H3O+ + 10 SO42- ions.
MD was attained via NVT canonical ensemble at 25°C, with a simulation time of 0.5 ns (1 fs time step).23-25 The T control maintained by the Berendsen thermostat. The very often employed COMPASSII forcefield was employed for MC and MD calculations.23-28 The RDF studies is performed on the total timescale of the MD trajectory.25,28