Hello, A change in allocation has been requested: Requester: zapol (Peter Zapol) Project: nanocatalysis Title: Catalysis in nanostructured materials 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 such as alkane dehydrogenation. We will also continue investigations on using thermodynamics to modify shape of catalytic particles. Density functional studies will be performed using VASP 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. Current: undetermined amount Justification: We have efficiently used our jazz allocations and had a good performance Requested: 150000 A specific reason has been given: The estimated amount of time that we have obtained for this project was not sufficient to finish the proposed calculations. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System