Hello, A change in allocation has been requested: Requester: insepov (Zeke Insepov) Project: Bubble Title: Multi-scale simulation of bubbles in nuclear fuels Description: computational methods: DFT siesta and vasp codes, classical Molecular Dynamics and kinetic Monte Carlo simulations will used programming model: parallel experiments planned: Argonne IVEM and Atlas experiments software requirements: C++, fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of nano-seconds time scale MD simulations on 1e6-1e8 atomic systems expected number of project members: 7 We expect a total of 7 project members (two from Purdue University, one from the University of Illinois, and two from the New University of Astana). Results of assessments are expected to lead to joint proposals to Argonne LDRD Strategic initiative, NSF, DOE (Office of Science, and NE), and DARPA. Current: undetermined amount Justification: We recently purchased a new software (vasp 4.6) and upgraded it to vasp 5.2. They will be applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon and Uranium-Molybdenum-Xenon systems that have been recognized as a breakthrough achievement for the future metal fuel simulations. Requested: 1000000 A specific reason has been given: We expect several new members for this project from our new collaboration with Kazakhstan. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System