Hello, A change in allocation has been requested: Requester: kclau (Kah Chun Lau) Project: Li_air_battery Title: Computational studies of Li-Air battery components Description: Project Renewal Request: In the coming fiscal year (FY2014), we will need 1200 000 core-hour to complete our project. We will complete our current on-going work and explore different problems in Li-air batteries based on experimental input from our colleagues at ANL. To complete the current ongoing study (i.e. Li2O2 interaction on Ag_n nanoclusters catalyst/Al2O3 coated electrode), our experience indicates that 100, 000 hours is required. For our new study at FY2014, the computational methods will involve largely AIMD (CPMD, VASP) and DFT method (Gaussian09, VASP). For Gaussian09, the DFT calculation scales well up to 8 processors and for 4-8 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 Electron Paramagnetic Resonance (EPR) of O-rich Li2O2, Li2O2 and LiO2 nanoparticles, electrochemical stability and reaction paths of Li2O2 nanoparticles with DMSO and hydrophobic ionic liquids solvents against different Li salts in gas phase and solution phase. To extend our previous DFT study on Li2O2 (crystalline bulk, surfaces and clusters) system, more extensive solid phases of Li2O2/LiO2 and Li2O/Li2O2/LiO2 hetero-interfaces, grain boundaries, and amorphous phases together with the equation of states, mechanical, electronic and thermodynamic properties will be explored using DFT planewave VASP code. The VASP code is well-parallelized for 64-72 cores for 100-200 atoms system for a finite k-point calculation. For a single Γ-point calculation with a total atom ~ 300 atoms, a parallel efficiency of ~ 60% -75% can be achieved using 256 cores. Thus to explore a moderately large systems (~ 200-300 atoms), 200 000 core-hour is needed to perform the tasks. To correlate the Li-air cell with other new metal-air system (e.g. Na-air, K-air cell), the crystalline bulk and surfaces of Na-O2 and K-O2 (e.g. Na2O2, NaO2, K2O2, KO2) based on DFT calculations will be carried out using VASP code. Thus an extra 200 000 core-hour is needed. In addition, the larger system of combined electrolyte/electrode (electrolyte/Li2O2/electrode with and without metal catalyst) interfaces will be computed using CPMD and VASP code. For system involves metal surfaces and metal-catalyst (e.g. Au, Cu, Pt) that involves d-orbital electrons, the constrained-AIMD and nudge-elastic-band method implemented in VASP code and metadynamics approach based on CPMD code will be used to explore the chemical reactions. In particular, the atomistic features of electric double-layer at the metallic cathode interfaces in Li-Air battery will be systematically studied in close collaborations with experimentalist (e.g. Nenad Markovic’s group and K. Amine’s group) at Argonne. In order to have a reliable statistics and long enough simulation time, we will require about 500, 000 core hours to complete these computational intensive simulations. Current: undetermined amount Justification: For the details and evidence how to use the hours effectively, please see the project description and project report (FY2013). 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 Requested: 100000 A specific reason has been given: First half of the allocation has been used up and needs additional time to finish up on-going works that needs for manuscript write-up. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System