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: Electronic-structure based calculations have been extensively used to investigate the electronic structure of redox couples, while their application for explaining the electrochemical processes in redox flow batteries has been largely unexplored. Using the density functional theory framework, we will address a priori understanding of important electrochemical studies such as the following: 1) 1 Computational studies will be performed in parallel with the JCESR efforts to synthesis stable redox flow molecules. In silico studies are viable alternative to the time consuming experiments for understanding stability of redox active (catholyte and anolyte) molecules. The chemical stability of new generation catholyte candidates (synthesized from ANL) will be computed by understanding the thermodynamics and kinetics of likely reactions of cation radicals. The likely reactions include: deprotonation, de-alkylation, hydrolysis, and oligomerization. Simulations will involve static accurate molecules (ions) in solvent continuum models to ab initio dynamic simulations using many explicit solvent molecules to understand the proximity and reactivity of the system. 2. In addition to molecular level redox flow system, and increase in experimental efforts in JCESR are towards the redox active oligomeric systems where there is no need for the expensive membranes. In this task, computations will be performed to investigate (a) conformations, (b) redox potential, (c) and structure deviations upon charge transfer. Detailed computations will be performed to investigate degradation mechanisms for selected systems to investigate likely side reactions and cycle life of these materials. Computations include cluster based QM calculations and Ab Initio Molecular Dynamics Simulations. Industry partnership: None: Project URL: http://www.jcesr.org/research/redox-flow/ Current FY Hours Used: undetermined amount New FY Requested allocation: 600000 Q1: 150000 Q2: 150000 Q3: 150000 Q4: 150000 Justification: Quantum chemical calculations will be performed using Gaussian 09 and CPMD softwares, both of them are available in LCRC computer clusters. Storage requirements: Thank You, The LCRC Accounts System