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 insulating 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; (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; and (5) the possible parasitic effects due to unavoidable impurities (e.g. CO2, H2O) for practical applications. Thus in the computational studies, these problems will c ontinue be addressed and explored based on state-of-the-art ab initio atomistic modeling techniques that work closely with experimental colleagues at ANL and our collaborators from Ohio State University (OSU) and Tsinghua University at China. This project will also be in its 2nd 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 (FY2017), 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 LiO2/substrates several thermodynamic stable LiO2 surfaces grow on the metal alloy substrate surface based on VASP calculations), our experience indicates that 100, 000 hours is required to complete the investigation. For our new study at FY2017, 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 underlying chemical reaction pathways and vibrational spectroscopic (IR/Raman) properties of solvated complexes (i.e. MxOy@electrolyte molecules or M+@electrolytes molecules with M = Li, Na, K) at different electrolytes in solution phases. To extend our previous enhanced thermodynamic stability of LiO2 towards electrolyte/LiO2 interface [2], we will continue extend our focus study on the thermodynamic stability towards disproportionation of LiO2 in close collaboration with experimental investigations. One of the future research direction is focus on the enhanced stability of crystalline LiO2 growth through potassium doping [3] and potassium oxide substrate. Our preliminary results suggested that a small amount of potassium impurities might be useful to stabilize superoxide radical on cathode [3]. To extend our investigation, a systematic DFT investigation of LiO2 crystalline growth on potassium oxide/superoxide substrate will be carried out. To complete this study, we will need 300,000 core hours for the simulation to cover 3-4 different low energy crystalline surfaces with different surfaces or substrates thickness. In addition, we will explore our investigation into the roles of mixed electrolytes into the performance of Li-O2 battery with the supporting efforts in experiments from Argonne and OSU colleagues. For the preliminary focus study, we will investigate the effects of mixed potassium (K) and lithium (Li) salts and mixed sodium (Na) and lithium (Li) salts in electrolytes for Li-O2 battery performances. In this focus study, we will need 600,000 core hours (i.e. 300,000 core hours for each mixed K+/Li+ and Na+/Li+-electrolytes) for large scale AIMD simulation based on CPMD, CP2K or VASP calculations to locate the thermodynamic favorable solvation structures in bulk electrolytes based on experimental pre-determined electrolytes. In conclusion, this will need 1200 000 core-hour (1.2 Million core-hour) to complete all these proposed problems in FY2017. References: (1) J. Lu, Y-J. Lee, X. Luo, K.C. Lau, M. Asadi et. al. Nature 529, 377-382 (2016). doi:10.1038/nature16484 (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). (3) D. Zhai, K.C. Lau, H.H. Wang, J. Wen, D.J. Miller, F. Kang, B. Li, K. Zavadil, L.A. Curtiss, ChemSusChem. 8 (24), 4235-4241 (2016). Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 1200000 Q1: 300000 Q2: 300000 Q3: 300000 Q4: 300000 Justification: For the details and evidence how to use the hours effectively, please see the project description and project report (FY2015 and FY2016). 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