Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Mike Welland Project Name: ECG_LiAir Division: MSD 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: This work involves mesoscale simulations of oxide growth in Li-air batteries by modeling multicomponent mass transport, electrostatics, structural mechanics, and microstructure evolution. We are developing a new continuum scale model that considers large variations in constituent concentrations between phases, concurrent diffusion on substitution and interstitial lattices, and an original phase-field formulation. 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. Project description: The model is derived from a thermodynamic description of the system as a functional of the concentration of ionic species (Li+, O2-, A- and e-) and a neutral solvent, the electrostatic potential, the local phase, and the local pressure. Working through the theory of irreversible processes, we can describe the electrochemical growth / dissolution process in a system of at least eight highly non-linear, coupled partial differential equations which must be solved numerically via the finite element method. We have selected the FEniCS package for this purpose, which is an open-source project developed by teams internationally and relies on the PETSc library for calculation, thus taking advantage of the latter's scalability and efficiency on computer clusters. We previously developed a phase-field formulation with a newly developed technique of calculating extreme concentration variations, on the order of 10^23 over a simulated interface width of 1Å, in a numerically robust fashion [1]. Figure 1 shows a simulations of the ideally polarized electrode which naturally produces the electric interfacial double layer, a distinctly mesoscopic phenomenon and an important interfacial phenomenon for electrical energy storage systems. For this work, it was required to build the desired FEM software package, FEniCS, on Blues. This was completed and is now being used in two projects by the current author (ECG-LiAir and Meso), and also by a collaborator. Qualitative experience shows good scaling on Blues up to 256 cores, which is the number used in the currently described simulations, and the software has been demonstrated to scale well to significantly larger systems due in part to its reliance on PETSc for linear calculations. The use of Blues greatly accelerated the development cycle for exploration of 2D and 3D systems. In collaboration with lower length scale investigations, a mechanism of oxide growth was identified as resulting from reaction of Li+ and O2- in the electrolyte to form solvated LiO2. The solvated LiO2 establishes equilibrium with particles of amorphous LiO2 and may lead to their growth. Meanwhile, a solid-state phase transformation is considered to occur inside the LiO2 particle to form Li2O2. Industry partnership: Project URL: http://cmcsn.phys.washington.edu/content/computational-microstructure-scienc... Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System