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: Stephen Klippenstein Applicant's institution: ANL Applicant's division: CSE Project Name: Brewer_Kinetics 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: In this project, DFT and ab initio electronic structure calculations will be used to calculate the reaction rate constants and monomer reaction ratios for the polymerization of Brewer materials. The details of this project, include using GAMESS and other appropriate electronic structure software to optimize monomer and transition state structures and determine the effects of solvent and molecular structure on activation energy and improve the quality of polymer materials. Target milestones are: M1: Geometry optimization using electronic structure calculations for copolymers formed by free radical polymerization M2: Transition state optimization and intrinsic reaction coordinate calculations M3: Investigation of the effect of chain length on activation energy and frequency factor M4: Investigation of solvent effects on reactivity ratios using a continuum solvent model (SMD) Industry partnership: This project is a collaboration with Brewer Science. Project URL: Requested allocation: 35000 Q1: 0 Q2: 0 Q3: 15000 Q4: 20000 Justification: Storage requirements: 1 TB is sufficient 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