Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Rajeev Surendran Assary Project Name: QM_Storage Division: MSD Project title: Organic Materials for Energy Storage Associated funding: BES: JCESR Other Systems: CNM Science: Understanding, controlling, and eventually manipulating functional groups on promising organic molecules can be used to obtain the wide electrochemical window needed for the next generation of non-aqueous redox flow battery electrolytes. Combined electrochemical measurements in combination with accurate quantum calculations to probe structure-activity relationships of redox active molecular (RAM) species and to study their interactions with the surrounding electrolyte with an overall goal of developing key descriptors for predicting performance and stability of various organic compounds is central to this project. Predictive quantum chemical simulations based on density functional theory is utilized to compliment electrochemical experiments to investigate the redox properties of redox active organic molecules. The project is an integral part of the Materials Discovery associated with the Non-aqueous redox flow thrust of Joint Center of Electrical Energy Storage (JCE SR) at the Argonne National Laboratory. Project description: Computations based on first principles (Gaussian 09, quantum espresso, and CPMD) will be performed. Utilizing the power of accurate first principle simulations is essential to gain deeper electrochemical-mechanistic understanding and accelerate discovery. Simulations and models that provide effects of the dynamics of solvation, external potentials, impurities, reaction intermediates is essential to capture the critical parameters that dictate the reactivity and longer term stability. The quantitative understanding of the critical parameters would enable the development of electrochemical structure activity relationships, optimize electrochemical conditions and to provide insights into the reactivity and stability of a diverse material dataset. First, we identify fiducial systems including the most promising catholyte and anolyte molecular system with experimental inputs and generate a snapshot of the nano-dimensional description via ab initio dynamic simulations (AIMD). Multiple snapshots or cases representing distinct scenario will be utilized to further to obtain better s ampling of the conditions and compositional variance. Second, for each case the impact and the roles of critical parameters (dielectric medium, concentration of neutral/charged species, external potential, nature of the electrode, and intrinsic reactivity) will be assessed and quantified.. Dependency between selected critical features will be investigated in detail (e.g.: the effect of concentration/electrode/external potential for a specific chemical reaction). Simulations will be performed to estimate the rate of polymerization, electrode reaction, and likely reaction with intermediates/impurities, self-exchange of the redox-mers. Finally, these computations enables a library of fundamental knowledge (via publications) connecting the electronic and environmental structure in the liquid phases and in the surfaces with quantitative understanding of the critical parameters. This can be utilized to guide experiments and develop efficient screening to accelerate discovery. Industry partnership: None: Project URL: http://www.jcesr.org/research/redox-flow/ Current FY Hours Used: undetermined amount New FY Requested allocation: 500000 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 125000 Justification: Atomistic calculations using G09 is computationally less demanding and performed on 1 node in BEBOP. Quantum espresso, latest version, is shows good parallelization up to 8 nodes (288 processors). The request of 500K core hours is based on our previous experience in cluster, surface and dynamics calculations. Storage requirements: 1TB Thank You, The LCRC Accounts System