Abstract:

Computer simulation on the basis of the first principle approaches has increasingly emerged in both fundamental chemistry and engineering fields. In the development of widely used catalytic processes, the science and engineering aspects in chemical related subjects are the good examples in projecting the demands for the continuously growing computational technologies. The presentation will take two examples from our recent effort in both quantum mechanics applications to the analysis of MoS₂ catalyst (HDS) and the CFD calculation of the flow field in a packed bed catalytic reactor to explore the phenomena induced by flow. The main points of our topic are on the crucial demands for both theoretical and technical improvements in the applications of first principle methods to chemistry and chemical engineering.