Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Bio_catalysis Title: Biomass Catalysis for Energy Description: Quantum mechanical calculations will be carried out as follows: a. Reaction pathways The themochemistry of individual reactions with detailed reaction pathways including important intermediates and transition states is the essential first step towards the understanding of the chemical transformations. This will be investigated using the suitable computational method from step a. Since the chemical transformations such as hydrogenation reactions are rather complicated and will generate many possible intermediate and product species, detailed reaction pathways and all the possible species will be calculated. c. Development of effective catalysts for hydrogenation/dehydrogenation reactions The hydrogenation reaction is the key step to convert biomass-derived oxygen-rich compounds or alkenes to fuels. The future computational studies will not only help understand the reaction mechanisms of these reactions, but also predict effective solid-state catalysts for these reactions prior to experiment. Single-site metal catalysts have well-defined structures and catalytic properties, thus the activity descriptors of these catalysts will be established based on both computational and experimental studies, and novel effective catalysts will be predicted based on the developed activity descriptors. d. Multi-functional catalysts for ring opening and hydrogenation reaction An important step of getting the diesel fuel products is to remove the unsaturated bonds and oxygens in the longer chain carbon compounds. In many cases, this step involves both ring opening (breaking C-O bond in a ring) and hydrogenation (removing oxygens). To facilitate both reactions, efficient multi-function catalysts need to be developed. An ideal catalyst would be a bimetallic nanoparticle catalyst supported on a high surface area material, in which one metal acts as an oxophilic acid to reduce the polar bond and the other metal is being a base to help produce dissociated hydrogen. Potential catalysts include intermetallic nanoparticles, as well as metal nanoparticles-zeolite catalysts. The catalytic properties will be measured by reaction energetics. The calculations of this project will include both molecular (Gaussian) and periodic calculations (VASP). For Gaussian calculations, each calculation will take 1 processor for approximately 20-40 hours. For VASP calculations, each calculation will take 64 processors for about 20 hours. Approximately 800 gaussian calculations and 300 VASP calculations are required. Thus totally about 420000 cpu hours are necessary. Current: undetermined amount Justification: Requested: 120000 A specific reason has been given: The current allocation is used up and more allocations are needed to complete the project This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System