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: Ying Li Applicant's institution: ANL Applicant's division: LCF Project Name: Li-S_Trans Project title: Ion Transport in Lithium-Sulfur Solid Associated funding: Margaret Butler Postdoctoral Fellowship Other Systems: Mira-BG/Q Science: Over the last few years, the novel Li-S battery has attracted a lot of attention due to its promising potential (e.g. high capacity, low cost, good cycleability, etc.) in beyond lithium ion battery development. In contrast to Li-insertion or Li-intercalated cathode materials, the thermodynamically huge energy is released when sulfur is undergoing a series of compositional, structural and morphological changes during discharge/charge cycling, when interacted with incoming or out-flowing of lithium ions on the cathode. To date, the details of ion transport and dynamics involved in the LixS solid or LixS films that formed at the Li-S battery cathode remains elusive. As a result, a detailed understanding of the ions dynamics and transport properties of Li-S solid are necessary to account for future commercialization of this new technology. While atomistic modeling based on electronic structures methods can help to explore the basic chemistry and electronic properties of LixS solid and its interfaces at cathode, the methods have been limited to system size that cannot account for realistic dimensionality and morphologies of these LixS solid that present on the cathode. To complement to standard electronic structure studies of these LixS solids, one has to utilize the strength of classical Molecular Dynamics to look into the ion transport and dynamic properties of LixS solids with various morphologies. Project description: In this proposal, we shall only focus on two problems, i.e. (i) Li ions transport properties of LixS film with varied lithium concentration, x up to Li2S for a range of film thickness up to 50 nm (ii) effects of morphologies of Li ions transport (e.g. spherical particles vs. film configuration) with a range of lithium concentration, x up to Li2S. We will be employing Li-S force field developed by Islan, and van Duin et. al. Phys. Chem. Chem. Phys. 2015, 17, 3383 combining with LAMMPS software available at LCRC to perform MD simulation on LixS with various morphologies. According to the most updated pre-compiled version of lammps-21Feb2014, we have benchmarked up to 8,000,000 atoms LiS crystal system with 50 x 50 x 50 nm3 with room temperature (300 K) under NVT ensemble. The time to solution for this system can be reached the minimum of 3.459174 seconds/step with 512 processors using 1 OpenMP thread per MPI task on Fusion. There is no significant improvement of OpenMP threads on LAMMPS on Fusion. The strong scaling shows good scalability of LAMMPS with the current configuration. In order to fulfill the two goals of this proposal, we will (i) construct LixS film with x = 0.2, 0.6, 1.0, 1.4, 1.8 and 2.0 with film thickness d = 1, 2, 4 and 8 nm, respectively. In total, that’s 24 LixS systems cover the representive LixS solid film (ii) construct spherical LixS particles with x = 0.2, 0.6, 1.0, 1.4, 1.8 and 2.0 with radius r = 0.5, 1.0, 2 and 4 nm, respectively. In total, that’s 24 LixS systems cover the representive LixS particles. All of the configurations we constructed are expected to run nanoseconds to reach thermal stability in simulation. In summary, to achieve what we proposed here, we need 800,000 CPU hours. Subsequently, these theoretical prediction and findings will be validated by PI’s experimental colleagues at ANL, MIT, Pacific-Northwest National Lab and Sandia National Lab through the collaboration funded by DOE BES-JCESR. Industry partnership: N/A Project URL: Requested allocation: 499999 Q1: 0 Q2: 0 Q3: 0 Q4: 499999 Justification: Storage requirements: 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