All the computational calculations were performed on either the Sustainable Reaction Engineering Group' machine Gtuhanai with 1 node containing 16 Intel ® Xeon ® E5-2650 cores (@2.60 GHz, 64GB RAM per node), or the Cambridge High Performance Computing Cluster Darwin with 600 nodes each containing 16 Intel ® Xeon ® E5-2670 cores (@2.60GHz, 64GB RAM per node).