Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Qing Pu Project Name: Brewer_Kinetics Division: CSE Project title: Estimation of Monomer Reactivity Ratios and Reaction Constants for Polymer Formation using Quantum Mechanics Associated funding: Brewer Science Other Systems: TCG cluster (chemical theory group in CSE). This cluster contains two sets of nodes with 48 nodes in each and approximately 1500 cores. Me and my group control about 50% of the CPU on this cluster. Science: The goal of this project is to teach Brewer how to use computational chemistry to model the kinetics of polymerization. We will then collaborate on modeling the polymerization of some materials of relevance to Brewer. Results from this project will improve the quality of Brewer Science materials by characterizing polymer properties and will be validated by polymer synthesis. Project description: This project will be continues as a non-propriety project for at least another 6 months. Following two paragraphs describe our proposal and its outcomes: Outcomes from given computer allocation: DFT calculation was performed to calculate the reaction rate constants and reactivity ratio of Brewer Science invented Acrylate copolymer system. GAMESS software was used to locate the monomer, radical, dimer stable geometries as well as transition state structure using Argonne’s Fusion supercomputer system (4 nodes, 8 cores per node). Then single point calculations with various functional and basis set were conducted to benchmark against experimental data. It was found that the reaction activation energy (Ea) is comparable with the experimental data while the pre-exponential factor (A) is about one order of magnitude lower than those of experimental data. Our future work is to include the hindered rotor (HR) low frequency treatment to improve the pre-exponential factor calculation. Effect of chain length and solvent on rate constant and reactivity ratios will be investigated in the next quarters. The outcomes of this study will be shared with scientific community and will be submitted to The Journal of Physical Chemistry B for peer-reviewed publication. Industry partnership: This project is a collaboration with Brewer Science. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 91000 Q1: 10250 Q2: 30250 Q3: 20250 Q4: 30250 Justification: Storage requirements: 1 TB is sufficient Thank You, The LCRC Accounts System