Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: John J. Low Project Name: aimd_catalysis Division: MCS Project title: Ab Initio Molecular Dynamics for Catalysis of Biomass to Fuels Associated funding: Department of Energy, Office of Science, and Office of Basic Energy Sciences Other Systems: None Science: Since the catalytic conversion of biomass occurs in the aqueous phases, water will be intimately involved with the reaction mechanisms. Ab Initio Molecular Dynamics allows for the quantum mechanical simulation of reaction mechanisms in aqueous phases under reaction conditions such as low pH and high temperature (~500K). Metadynamics accelerates the molecular dynamics along collective variables and enables the mapping of the free energy surfaces from reactants to products with trajectories covering several picoseconds. These trajectories reveal the reaction mechanism and estimate the free energies of activation for competing pathways. This project will model the acid catalyzed decomposition of glucose to hydroxy-methyl furfural (HMF) in water. HMF is precursor to transportation fuels and industrial chemicals. The AIMD of reactions with explicit water molecules is more realistic than the self consistent reaction fields used to predict thermodynamics in solutions with quantum chemistry because clusters of water hydrogen bond strongly to glucose and mediates hydrogen transfer reactions in aqueous phases. The results of the AIMD will be used to model the effects of mixed solvents on the glucose decomposition reaction and improved yields of fuel from glucose. Project description: We will use CPMD to model reactions in aqueous phases. This program has the very efficient Carr-Parinello algorithm for AIMD and several different methods for thermodynamics sampling including metadynamics, umbrella sampling and the Blue-Moon ensemble. CPMD is an excellent tool for modeling reactions in liquids and sampling phase space. CPMD has been installed on Fusion for general use. Several Argonne researchers have been trained to use this software in their research. A workshop will further promote the use of CPMD to model reactions. The parallel performance of CPMD is fair. The unit cell for our model of glucose in sulfuric acid contains 230 atoms and a unit cell volume of 2500 Å3. The MPI version of CPMD had a parallel efficiency of 70% on 160 processors for this model. The number of planes in the real space grid limits the number of processors which can be used efficiently by CPMD. A metadynamics run of 10ps is adequate to model a step in the glucose decomposition reaction. Ten picoseconds require 7.3 kilocore-hours. We plan to model ten reaction pathways in the glucose to HMF reaction mechanism in three different solvent mixtures. This work will require approximately 200 kilocore-hours. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200 Q1: 50 Q2: 50 Q3: 50 Q4: 50 Justification: Thank You, The LCRC Accounts System