Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Michael Davis Project Name: gsavalid Division: CSE Project title: Theoretical validation of chemical kinetic mechanisms using global sensitivity analysis Associated funding: DOE-BES, Integrated Biofuel Strategic LDRD Other Systems: Mac workstations Science: Validation of chemical-kinetic mechanisms using global sensitivity analysis. Project description: The project, as described below, is being extended in two ways. First, we are in the process of acquiring a 50-user license for the software package Chemkin, which will extend the mechanisms and chemical situations we can study. The second extension of the project is to calculate rate coefficients, because the goal of the sensitivity analysis is to highlight specific important reactions whose rate coefficients require further calculation. The calculation of the rate coefficients requires electronic structure calculations and we intend on using the Molpro package to calculate properties of the reactions highlighted by the sensitivity analysis. Here is a general description of the project Global sensitivity analysis is used to study the importance of competing chemical reactions in a chemical-kinetic mechanism. Such analysis requires the repeated integration of large systems of differential equations over a large number of initial physical parameters, sampled via Monte-Carlo techniques. These calculations are very time consuming for the mechanisms of biofuels. For example. the ignition of butanol, which is a well-studied biofuel, is described by over 250 differential equations involving 1440 reactions, and requires on the order of several processors-days to obtain adequate convergence for a single set of initial physical parameters such as pressure and temperature. The Monte-Carlo calculations as well as the sampling of the physical conditions can be distributed over multiple processors in a very efficient manner. This project is a collaboration among CSE, the University of Colorado, Boulder, and Leeds University and includes 5 total collaborators. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 50000 Justification: Thank You, The LCRC Accounts System