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: John J. Low Applicant's institution: ANL Applicant's division: Brewer Propriety Project Project Name: BDF Project title: Brewer Science Defect Formation Project Associated funding: Brewer Sci Other Systems: Science: Continuing this project, density functional theory and ab initio-based methods will be used to analyze the formation of defects in BSI materials. By modeling the polymerization reaction, we can determine the mechanisms leading to varying types of defects for a specified material and develop methods of predicting the formation of such defects. We will use GAMESS to investigate bonding along the reaction pathway and any mechanisms that could lead to side products. These results may be used to predict novel polymer materials and address customer requests for polymers with specific physical and chemical characteristics Project description: First principles methods will be used to analyze the formation of defects in BSI materials. By modeling polymer bonding interactions and determining bond energies, we can determine the types of defects that may form in a specific material and the bonding interactions that are significant for the stability of the polymer. We will use GAMESS to investigate the bonding at these sites and any mechanisms that could lead to side products. The details of this project are further outlined in the Milestones as follows: M1: Model the polymer, systematically determine bond dissociation energies M2: Determine the reaction pathway for successful polymer synthesis and formation of possible side products M3: Model the reaction pathway for a proposed polymer M4: Simulate polymer for a novel material and predict defect behavior GAMESS will be used to conduct calculation of bond dissociation energies and molecular interactions. If successful, these results may be used to predict novel polymer materials and address customer requests for polymers with specific chemical characteristics. Industry partnership: Brewer Science Proprietary Project, Spoke with Ray Bair and David Martin of ALCF Project URL: Requested allocation: 8000 Q1: 2000 Q2: 2000 Q3: 2000 Q4: 2000 Justification: Storage requirements: 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