Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Kah Chun Lau Project Name: Li_air_battery Division: MSD Project title: Computational studies of Li-Air battery components Associated funding: DOE-EERE Other Systems: Science: Today's battery researchers and developers have not yet been able to unlock the theoretical potential of Li-Air battery into practical application due to : (1) the unstable non-aqueous electrolytes that easily oxidized and decomposed during discharge/charge, thereby seriously limiting cycle life; (2) during discharge, the solid LixOy products are deposited on the surface or within the pores of the cathode, thereby clogging the pores, restricting oxygen flow and shut down the electrical conductivity; (3) poisoning of the lithium electrode due to oxygen crossover destroys the integrity and functioning of the cell; and (4) commonly used cathode catalysts, such as metals, metal complexes, and metal oxides, do not access the full capacity of the oxygen electrode or enable sufficiently high rates. Thus in the computational studies, these problems will continue be addressed and explored based on state-of-the-art ab initio atomistic modeling techniques that work closely wi th experimental colleagues at ANL and our collaborators from Ohio State University and Tsinghua University at China. This is a project which will be in its 1st year that was awarded under the DOE-EERE program on year 2015 that led by Argonne to proceed a fundamental study towards the newly proposed Li-O2 battery that based on lithium superoxide (LiO2) system [1]. Project description: In the coming fiscal year (FY2016), we need 1200 000 core-hour to complete our proposed tasks. We will complete our current on-going work and continue to explore different problems in lithium superoxide based Li-O2 batteries based on experimental input from our colleagues at ANL. To complete the current ongoing study (i.e. the thermodynamic of lithium insertion onto several thermodynamic stable LiO2 surfaces for various Li-concentration on the surface based on VASP calculations), our experience indicates that 100, 000 hours is required. For our new study at FY2016, the computational methods will involve largely AIMD (CPMD, VASP, CP2K) and DFT method (Gaussian09, VASP, Quantum Espresso). For Gaussian09, the DFT calculation scales well up to 8-16 processors and for 4-6 nodes is the optimal number of nodes for geometry optimization for system size below 100 atoms. We will require about 200,000 core hours to study the UV-Visible spectroscopic properties of solvated Li2O¬2 and LiO2 at different electrolytes in solution phases. To extend our previous enhanced thermodynamic stability of LiO2 towards electrolyte/LiO2 interface [2], we will extend our study on the thermodynamic stability towards disproportionation of LiO2 in solid phase via two several approaches in close collaboration with experimental investigations. 1) The first approach is focus on the enhanced stability of crystalline LiO2 embedded in amorphous Li2O2 matrix with estimated system size ~ 300 atoms based on AIMD method. For this study, we will require about 300,000 core hours for the simulation. 2) The second approach is to focus on stabilization of crystalline LiO2 on a given substrate (e.g. lithium-metal alloy) which is also expected to be a good Oxygen reduction reaction and Oxygen evolution reaction catalyst. In this problem, two low energy surface of the alloy will be investigated for the possibility of crystalline LiO2 growth on top of it. To complete the study, we will need 200,000 core hours. 3) The third approach is to focus on the enhanced stability of crystalline LiO2 through the metal doping, e.g. potassium. Our preliminary results suggested that a small amount of potassium in LiO2 might stabilize the superoxide radical on the LiO2 surface. Therefore study of metal-doping in LiO2 based on DFT VASP calculations will need 200,000 core hours. Subsequently the theory predicted metal dopant level will be verified by our experimental colleagues. 4) The fourth approach is to study the effect of thin amorphous Li2O2 coating on crystalline LiO2 that can be envisioned through the utilization of atomic-layer-deposition experimental techniques that is available at Argonne. So in this case, the electronic properties and contact interface between crystalline LiO2 and amorphous Li2O2 will be investigated via DFT simulation. For this system investigation, we will limit our simulation size to ~ 200 atoms for preliminary investigation that will eventually need 200,000 core hours. In conclusion, this will need 1200 000 core-hour (1.2 Million core-hour) to complete all these proposed problems in FY2016. For the details and evidence how to use the hours effectively, please see the project description and project report (FY2015). Further details of the scaling and the performance of the codes can be found as follows: (1) VASP: http://cms.mpi.univie.ac.at/vasp/vasp/Performance_parallel_code_on_various_m... (2) CPMD: http://cpmd.org/documentation (3) Gaussian09: http://www.gaussian.com/g_prod/g09_glance.htm References: (1) J. Lu et. al. Nature (in review) (2) D. Zhai, K.C. Lau, H. Wang, J. Wen, D.J. Miller, J. Lu, F. Kang, B. Li, W. Yang, J. Gao, E. Indacochea, L.A. Curtiss, K. Amine, Nano Lett. 15 (2), 1041-1046 (2015). Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 1200000 Q1: 300000 Q2: 300000 Q3: 300000 Q4: 300000 Justification: The smallest cells for which the effects of interest can realistically be simulated will contain about three to four hundred atoms electrolyte. All numerical shortcuts (gamma-point only, soft pseudopotentials) will be exploited. We expect to run on about 256 processors, a parallel efficiency of ~ 60% -75% can be achieved using 256 cores for VASP AIMD simulation. Thus to explore a moderately large systems (~ 300-400 atoms) with simulation time up to ~ 5ps in 1 fs time step, about 100 000 core-hour is sufficient to obtain to reasonably good thermodynamic statistics. For the details and evidence how to use the hours effectively, please see the project description and project report (FY2015). Further details of the scaling and the performance of the codes can be found as follows: (1) VASP: http://cms.mpi.univie.ac.at/vasp/vasp/Performance_parallel_code_on_various_m... (2) CPMD: http://cpmd.org/documentation (3) Gaussian09: http://www.gaussian.com/g_prod/g09_glance.htm Storage requirements: Thank You, The LCRC Accounts System