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) Redox windows 2) Substitutent effects on improving the redox windows 3) Detailed computations to explore the side reactions 4) Assess the stability of cations/anions 5) Reactivity of molecules/ions at the electrode interphase. Building on the progress of the research, central focus of this proposal to identify stability of materials. Assessing chemical stability require detailed computations of possible degradation reactions such : 1. Bond breaking reactions ( hololytic and heterolytic cleavage) 2. Dimerization reaction 3. Reactions with impurities such as water 4. interactions with solvent Using these reaction indices, would like to develop a descriptor for stability of class of materials. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 195000 Q1: 15000 Q2: 15000 Q3: 15000 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