Networked computing for ab initio modeling the chemical storage of alternative energy: Second term report (December 2015-February 2016)

Abstract

In this ESR04 second report the first steps of the approach followed to undertake the
computational study of the kinetics of the H 2 + CO 2 Ni-catalyzed reaction are discussed.
In particular my investigation is divided into two parts: a first dealing with the kinetic
Monte-Carlo (kMC) simulation of the equations governing the production of CH 4 from
CO 2 in the PROGEO apparatus and a second part related to possible improvements of
the evaluation of the efficiency of the rate determining steps of the kinetic process by
means of either quasi-classical, quantum-classical or full-quantum (even considering,
when possible, on-the-fly methods) dynamics treatments based on high level ab initio
electronic structure calculations of reactants, transition state and products. The report
is preceded by a summary of the BSC Parallel Computing School attended in the 4 th
week of January.