Networked computing for ab initio modeling the chemical storage of alternative energy: Third term report (March-May 2016)

Abstract

During the last term, substantial progress has been made in better understanding the Ni-catalyzed Sabatier reaction. Kinetic Monte Carlo simulations have been performed using data listed in the report of the previous term. The simulations have been repeated at different values of temperature to the end of both characterizing its threshold value and determining its interval of maximum yield. A sensitivity analysis study has also been performed in order to figure out the rate determining steps of the methane production mechanism. During the term progress has been made also in mastering the Quantum-classical method illustrated in the previous report and in applying it to some key diatom-diatom processes. In particular the program has been used to compare quantum with quantum-classical estimates of the state specific probabilities of the OH+H 2 reaction computed on a new potential energy surface and to evaluate as well the state-to-state vibrational inelastic transition probabilities of the reactant channel. Finally, in order to cope with the associated heavy computational burden of the calculations, the code has been parallelized using the Shared Memory paradigm. Compute time measurements lead to a speedup of 3.9 when using 4 cores. In order to widen my computational competences I attended also a school of the ITN-TCCM Consortium on the ADF software package.