Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Rajeev Surendran Assary Project Name: Cat_Biomass Division: MSD Project title: Computational Studies of Biomass Catalysis Associated funding: BES, EERE Other Systems: CNM Argonne, Blue Gene/P Argonne, NERSC Science: This computational project will be performed to gain fundamental understanding of the chemistry of biomass reactions and help to design catalysts that improve the efficiency of biomass conversion to transportation fuels or industrial chemicals. The project is an integral part of the computational modeling as part of the Computational Biomass Pyrolysis consortium funded by Energy Efficiency and Renewable Energy (EERE). Efficient chemical transformation of biomass is essential to produce sustainable energy and industrial chemicals. Conversion of biomass to useful chemicals include sequence of chemical transformation including, C-O bond cleavage and C-C bond formation. Project description: C-C bond formation The computation research involves a detailed investigation of the reaction mechanisms and factors controlling the catalytic gas/liquid phase transformation of primary and secondary products obtained from catalytic fast pyrolysis to distillate chemicals. The primary objective is to discover multifunctional catalysts that enable the conversion of furans and lower molecular weight carbohydrates to diesel fuels. This subtask as part of the consortium would enable us to discover new and improved catalysts essential for the bio-oil upgrading and hence the BETO target of $3/gallon for biofuel by 2022. Computational studies for catalytic materials discovery will be in constant feedback loop with the consortium and Techno Economic Analysis (TEA), and the data produced will be available to the scientific community via Computational Pyrolysis Consortium database, conference presentations, and peer reviewed publications. C-C coupling reactions that we would like to address is Aldol reaction combined with hydro cyclo addition reactions. The reaction sequence here is aldol reaction, hydrogenation in tandem with cyclo-addition reactions. Use first principle-based calculations (density functional theory, ab initio methods) to understand possible reaction pathways for converting furans and low molecular weight carbohydrate molecules (C1 to C4) obtained from biomass pyrolysis to C8-C21 distillate class compounds. Explore catalytic reactions (reaction energetics of individual reactions steps associated with the reaction pathway will be computed) that can increase the carbon chain length by coupling reactions using first principles calculations. This task will be carried out in close collaboration with National Renewable Energy Laboratory due to their extensive experience in vapor phase upgrading and catalyst synthesis. Industry partnership: Industry Partnership: Project URL: http://cpcbiomass.org/ Project URL: http://cpcbiomass.org/ Current FY Hours Used: undetermined amount New FY Requested allocation: 1600000 Q1: 400000 Q2: 400000 Q3: 400000 Q4: 400000 Justification: Efficiency: Gaussian 09/VASP software is scalable up to 64 processes. Here main bottle neck is large number of calculations and long execution times than the parelliization. CPMD and CP2K are high performance software packages, scalable to 64 nodes. Storage requirements: Thank You, The LCRC Accounts System