Hello, A change in allocation has been requested: Requester: iddir (hakim iddir) Project: MBM Title: Modeling Battery Materials (MBM) Description: We propose to investigate the above mentioned properties (SEI formation, structure, Li transport, and reactions at the interface) on model systems using density functional theory (DFT) as implemented in the Vienna Ab Initio Simulation Package (VASP) currently available on FUSION. We have successfully investigated the growth of Li2CO3 films on graphite surfaces, as well as the diffusion of Li in Li2CO3 bulk material (TIES project). We have started to investigate the interaction of solvent molecules (EC) with both edge and basal planes of graphite, as well as Cu and Au model surfaces. During this next period we would like to continue the study of the interaction of solvent molecules with different surfaces, a work that will contribute to better understand the SEI formation and properties. This specific part of the project will be conducted in close collaboration with the group from UIUC using the Sum Generation Frequency (SFG) technique. We will particularly inve stigate the difference in interaction and diffusion properties between Li/Li+ and different graphite and graphene surfaces with several defect configurations (single, double and triple-vacancies and Stone-Wales type defect) and different types of CNT’s (semiconductor and metallic). Similar studies will be performed on Al2O3/graphite interfaces. In this case, separate MD studies will provide us with the starting structures of the interfaces that will be further optimized using VASP. This part of the project, originally proposed in TIES (2010) was not accomplished and will be proposed within this program. A total amount of 800000 hours would be necessary to complete the proposed work. Current: undetermined amount Justification: The study of solvent molecules interaction with surfaces with frequency calculations will require the investigation of about 20 different configurations per solvent molecule and surface models. For each couple solvent/surface system about 50000 hours would be needed, we anticipate the investigation of at least four types of solvent molecules (EC, VC, VEC, and PC) and four different surfaces (Cu(111), Au(111) and two graphite surfaces) hence about 200000 core hours would be necessary to complete this part of the project. Li and Li+ diffusion calculations through one defect type of graphene will require about 80000 core hours. The diffusion calculations for different defects and surfaces (graphene, graphite (top and inner layers, CNT’s and Al2O3) would require about 600000 hours. A total of 800000 core hours would be needed to perform these calculations. Requested: 145000 A specific reason has been given: The studies involving Li and Li+ diffusion calculations through a di-vacancy and SW defect type on graphene, turned out to be more complicated than anticipated, as we find that the physics involved during the diffusion of Li through the defect is highly sensitive to the supercell size and configurations. I have already started to investigate the system size effect on the electronic structure of these defect structures, by increasing the cells to 162 and 240 atoms respectively. This work will require about 145000 core hours for the current quarter and 150000 for the 4th quarter. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System