Networked computing for ab initio modeling the chemical storage of alternative energy: Fourth term report (June-August 2016)

Abstract

A vibrational analysis for the OH + H 2 → H 2 O + H process has been performed for investigating both the effect of the initial vibrational level of reactants on the system's reactive probability and the disposal of energy into the vibrational degrees of freedom of the molecules after non reactive collisions. In the first case different results have been obtained from the vibrational excitation of H 2 and OH: While OH vibrational excitation has no appreciable effect on system's reactive probability the opposite happens for the case of H 2 . Regarding vibrational excitation of the colliding molecules, our calculations have shown that non reactive events are entirely vibrationally adiabatic for H 2 and partially non adiabatic for OH. On the technological innovation transfer side of our computational interests, partial progress has also been made in reactivating the PROGEO apparatus after its transfer from Acerra. The evolution of these two components of our ESR project has been reported at the 1st annual workshop of the ITN-EJD-TCCM PhD program and will be the object of two meetings to be held at the Perugia University: the first one to be held at the Department of Chemistry, Biology and Biotechnologies by the mid of October as a formal closure ofthe stage with PLC SYSTEM; the second one to be held at the Department of Civil and Environmental Engineering as the starting event of the new ESODIS project.