Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Zeke Insepov Project Name: Bubble Division: MCS, NE Project title: Multi-scale simulation of bubbles in nuclear fuels Associated funding: RERTR, AFCI, Argonne LDRD, NEAMS Other Systems: Blue Gene, WS Science: Summary of the project: Emission of energetic fission gases heavily damage nuclear fuels that leads to radiation cascade generation, amorphization, defect formation, lattice swelling, cracking and eventually to failure. Our simulation will be directed toward understanding these and other phenomena. Chemical and physical studies of cavity and vapor-gas filled bubble formation in metals have been conducted with continuum mechanics formulations in conjunction with empirically-derived equations of state. The condensation-evaporation phenomena at liquid-gas interface, dissociation and ionization phenomena which can occur during super compression and super heating for complex molecules has not been possible to assess on a molecular dynamics scale. DFT Ab-initio and classical molecular dynamics simulations will be performed for a number of points of the phase diagram region corresponding to the transient conditions the liquid-bubble interface experiences during the super-compression cycles. The formation of defects in bcc Mo lattice as a result of 50-keV Xe ion bombardment will be studied via atomistic simulation with an interatomic potential developed using the force-matching Ab initio based approach. Radiation defect formation via nuclear stopping power and evolution of the defects in the cascade will be described. Diffusion and interaction of interstitials and vacancies will be analyzed. Project description: computational methods: DFT vasp AND POTFIT codes, 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: 9 We expect a total of 9 project members (three from Purdue University, one from the University of Illinois, and two from the JIHT in Moscow). Results of assessments are expected to lead to joint proposals to Argonne LDRD Strategic initiative, NSF, DOE (Office of Science, and NE), and DARPA, two applications were submitted to obtain International funding. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Thank You, The LCRC Accounts System