Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Mike Welland Applicant's institution: ANL Applicant's division: MSD Project Name: ECG_LiAir Project title: Mesoscale modeling of electrochemical crystal growth for Li-air batteries Associated funding: Atomistically Informed Mesoscale Modeling for Advanced Electrical Energy Storage Systems Other Systems: Science: In this project, we preform mesoscale simulations of oxide growth in Li-air batteries by modeling multicomponent mass transport, electrostatics, structural mechanics, and microstructure evolution. The Theory of Irreversible Processes is applied to the material’s free energy functional to derive a system of highly coupled, non-linear set of partial differential equations, which are solved numerically using the finite element method. The phase-field model is used to account for the phase change. The study encompasses electrochemical crystal growth / dissolution as well as nanoscopic interfacial effects such as the electric double layer. In application to realistic systems, we seek to understand the factors influencing the performance, longevity and behavior of Li-air and similar advanced battery concepts. This work encompasses electrochemical crystal growth / dissolution as well as mesoscapoic effects such as the electric double layer. Project description: The derivation of the equations begins with a thermodynamic description of the system as a functional of the concentration of ionic species (Li+, O2-, A- and e-), the electrostatic potential, the local phase, and the strain. Working through the principles of entropy production, we can describe the electrochemical growth / dissolution process in a highly non-linear but nonetheless self-consistent system of at least seven partial differential equations. The system of coupled equations is solved numerically using the finite element solver platform MOOSE (Multiphysics Object Oriented Simulation Environment). MOOSE offers a real-space finite element solver and has been demonstrated to operate well on massively parallel architectures (1,2). One of its strengths is its use of the LibMesh and PETSc libraries for calculations, both widely recognized for their scalability and robustness. The solver method is the preconditioned Jacobian Free Newton Krylov solver, which scales well in parallel due to its avoidance of explicit calculation of the sparse Jacobian matrix. MPI is used to communicate between nodes. Complete consideration of the physics of the system, namely curved excess surface energies which can drive microstructure evolution, requires a 3-dimensional implementation. Due to the high resolution required by the phase-field model to accurately represent the phase boundary, problems of this sort are computationally expensive. It is this feature, and the non-linear nature of the problem, which motivates running this code on high performance computers in order to obtain results of sufficient size to be practically important within a reasonable timeframe. 1. D. Gaston, C. Newman, G. Hansen, and D. Lebrun-Grandie. MOOSE: A parallel computational framework for coupled systems of nonlinear equations. Nucl. Engrg. Design, 239:1768–1778, 2009. 2. R. Podgorney, H. Huang, and D. Gaston. Massively parallel fully coupled implicit modeling of coupled thermal-hydrological-mechanical processes for enhanced geothermal system reservoirs. In Proceedings, 35th Stanford Geothermal Workshop, Stanford University, Palo Alto, CA, Feb 1-3 2010. Project URL: http://cmcsn.phys.washington.edu/content/computational-microstructure-scienc... Requested allocation: 400000 Q1: 50000 Q2: 100000 Q3: 100000 Q4: 150000 Justification: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System