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 performed several studies of system size/shape dependence Li diffusion through defects in graphite/graphene as well as EC (solvent molecules) interaction with Au(111) and Cu(111) surfaces as part of this project (MBM) using the initial allocated time on Fusion. Recent results suggest that not only EC molecule but reduced (EC+Li) molecule in both open and closed ring configurations should be considered to investigate the SEI growth on Au, Cu and Sn surfaces. Further studies will require adding up to 3 EC (and ECLi) molecules to the most stable adsorbed configurations on Au,Cu and Sn. Frequency calculations will be performed on the resulting most stable configurations to link to the SFG experimental work performed by our EFRC collaborators at UIUC. Also within our EFRC work on battery materials and in collaboration with the experimental group at NU, we will continue to investigate the origin of capacity dependence on the electronic properties of carbon nanotubes (CNT) (We have just started some preliminary calculations on these systems). In this part of the project we will investigate the binding of Li to CNT(20,0) and CNT(11,11) (~1.5 nm diameter 240 and 220 C atoms, respectively) pristine surfaces as well as partially covered CNT surfaces (for example OH) resulting from mild acid treatments of the CNTs. 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 EC/Au, EC/Cu, EC/Sn as well as ECLi/Au, ECLi/Cu and ECLi/Sn systems and adding at least one EC (or ECLi) to the most stable configuration for each system above to model the initial SEI growth. We will need about 500000 core hours would be necessary to complete this part of the project. The work on CNTs will require a total of 300000 core hours, Several Li coverage values will be considered (4 values: 0 limit, 0.1, 0.2, 0.5) on each CNT, other configurations of Li inside the CNTs will also be considered. Li binding between Metallic-Semiconducting (M-S), M-M, S-S, CNT pairs will be investigated. A total of about 800000 core hours would be needed to complete this project. Requested: 100000 A specific reason has been given: We have ran out of allocation time on Fusion this week (project MBM: Modeling Battery Materials). Both the systems under investigation and the simulation studies increased in size rather unexpectedly (additional configurations and screening studies). We would like to ask for an additional allocation time (100000 hours) on Fusion for this period, to be able to continue our investigations on these important projects (Voltage Fade and Solid Electrolyte Interphase studies). This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System