Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Peter Zapol Project Name: nanocatalysis Division: CHM/MSD/CNM Project title: Catalysis in nanostructured materials Associated funding: Strategic LDRD in Materials Design;BES-Chemical Sciences; Other Systems: Science: Our recent theoretical work on Pt nanoparticles and subnanometer clusters coupled to experiments at Argonne have resulted in several intriguing results on size and shape dependence of rectivity. The indications of modified selective catalytic activity in these systems require computational studies to understand catalytic reaction mechanisms and their dependence on the size and structure. This will involve large-scale calculations using molecular dynamics and electronic structure methods to find out optimized structures , reaction energies and barriers of catalytic reactions, diffusion barriers along the surfaces. Project description: Molecular dynamics studies using many-body potentials as implemented in DL_POLY computer code and DFT studies in VASP will be used to simulate support structures covered by hydroxyl groups. Radial distribution functions will be compared to available experiments. The code uses 32 to 48 PEs for about 50,000 atom calculations. The geometries from molecular dynamics simulations will be used in studies of catalytic activity. We will study reactions on supported metal subnanometer clusters. We will also continue investigations on using thermodynamics to modify shape of catalytic particles, in particular in electroche4mical environment. Density functional studies will be performed using VASP, NWChem and GAUSSIAN codes to determine reaction energies and barriers. The VASP calculations typically use 24-64 processors for 24 hours to 48 hours. Expected number of members in the project is three to six. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Justification: We have used our allocation very effectively in the previous year. Thank You, The LCRC Accounts System