Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Zeke Insepov Applicant's institution: ANL Applicant's division: MCS Project Name: Bubble-2011 Project title: Ab-initio simulation of bubbles in dense media Associated funding: RERTR Other Systems: Blue Gene Science: Summary of the project: Fission gases form small bubbles in nuclear fuels that leads to lattice swelling and cracking. Our simulation will be useful for understanding this phenomenon. In collaboration with the colleagues from Russian Academy of Sciences, Dr. Zeke Insepov of Argonne National Laboratory are working on developing a new interatomic potential for the following metal fuels: Mo-Xe, Mo-U. Project description: computational methods: Density Functional Molecular Dynamics simulations using the siesta method programming model: parallel experiments planned: molecular dynamics simulations software requirements: fortran compiler (e.g. openmpi) sizes of calculations run on and/or planned for LCRC or other systems: hundreds of picoseconds time scale MD simulations on 100-500 atoms systems expected number of project members: 6 We expect a total of 6 project members (two including a student from University of Illinois, and five staff members from Russian Academy of Sciences. Results of assessments are expected to lead to joint proposals to NSF, DoE (Office of Science, and NE), and DARPA. Project URL: Requested allocation: 2940000 Justification: We recently purchased a new software - vasp - that will be widely applied to nuclear fuel simulation. One of the applications of the vasp software is the new interatomic potential for the Molybdenum-Xenon system that has been recognized as a breakthrough achievement for the future metal fuel simulations. The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System