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: Alexander Landera Applicant's institution: ANL Applicant's division: CSE Project Name: udmh_pyrolysis Project title: Pyrolysis of UDMH and other propellants Associated funding: DOE-BSE and Army Research Office (ARO) Other Systems: linus.tcg.anl.gov pople.tcg.anl.gov Science: The Science objectives for this project is to investigate the long range interactions involved in the pyrolysis of UDMH and other similar propellants. This includes roaming reactions, which involves the partial dissociation of a fragment along with long range relative fragment reorientation, and finally abstraction by one of the fragments. This will aid in understanding the complicated dynamics involved in the pyrolysis of propellants containing heteratoms, such as nitrogen and oxygen. Project description: The project has as its main goal, the description of long range interactions involved in the pyrolysis of Unsymmetrical Di-methylhydrazine (UDMH), and other similar propellants. Further, as a separate goal, we will also obtain branching ratios for the products formed in these pyrolysis reactions. These propellants are used in the propulsion systems of many rocket systems. It will require the extensive use of the Molpro quantum Mechanical package. Molpro scales well with a small number of processors (16 or less), and for most molpro calculations, this is what we will need. We will also need access to a program called VaReCoF, which allows for the calculation of the flux involved in association reactions. It works by invoking multiple instances of molpro, and the code makes use of MPI and shows a speed-up efficiency of about 60% for up to 96 CPU’s (test performed on a 8 cpu/cores AMD Operton 2354 machine). This provides the efficiency that we need to complete this project successfully. Additionally, these two programs (molpro and VaReCoF) are already installed in both Blues and Fusion. When running VaReCoF, we will be using between 100 and 200 cores at once. The reference for the VaReCoF program is as follows: VaReCoF (Y. Georgievskii, S.J. Klippenstein, VaReCoF, Sandia National Laboratories and Argonne National Laboratory, 2006). Number of project members: 3 Industry partnership: None Project URL: Requested allocation: 80000 Q1: 20000 Q2: 20000 Q3: 20000 Q4: 20000 Justification: Storage requirements: 1 TB should be more than enough for storage 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