We conducted classical molecular dynamics simulations using the newly developed ReaxFF potential , described in Section 2, adapted for a mixture of W-H-O materials. Simulations were implemented using the LAMMPS MD simulator running on high performance computing (HPC) infrastructure at UC San Diego and Pennsylvania State University . We started the modelling by creating a 28×28×84 Å 3 mono-crystalline BCC tungsten structure with a lattice constant of 3.1652 Å, containing 4374 atoms. The surface plane of the lattice was [001].