Grant 150K. On Wed, Jul 02, 2014 at 10:15:51AM -0500, [email protected] wrote:

A change in allocation has been requested:

Requester: jlow (John J. Low) Project: DFT_NiOxHy_on_Pt3Ni

Requested: 200000

A specific reason has been given: We have finished the first part of the project, i.e. screening the Ni (hydr)oxide films/Pt3Ni(111) electrocatalyst. And we also have started the second part of the project, i.e. evaluation of the solvation effect on the chemistry at water/electrode interfaces. This part involves ab inito molecular dynamics (AIMD) simulation on Pt electrodes (about 100 Pt atoms) covered by about 100 liquid water molecules, and following up kinetic analysis (NEB) for the water dissociation at the water/electrode interfaces screened. We have been on half of simulation on the clean Pt surface covered by water. Besides to finish the ongoing AIMD simulation and kinetic analysis, we need to do similar simulation on hydrogen covered electrode and OH covered electrode. Thus, we still need to run about 8 week-long AIMD simulations with 6 nodes (~140,000 core hours in total), and 20 two-day-long NEB calculations with 8 nodes (~60,000 core hours in total).