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In support of the National Security efforts of LLNL, this project addressed the existing imbalance between dispersion and chemical capabilities of LODI (Lagrangian Operational Dispersion Integrator--the NARAC operational dispersion model). We have demonstrated potentially large effects of atmospheric chemistry on the impact of chemical releases (e.g., industrial chemicals and nerve agents). Prior to our work, LODI could only handle chains of first-order losses (exponential decays) that were independent of time and space, limiting NARAC's capability to respond when reactive chemistry is important. We significantly upgraded the chemistry and aerosol capability of LODI to handle (1) arbitrary networks of chemical reactions, (2) mixing and reactions with ambient species, (3) evaporation and condensation of aerosols, and (4) heat liberated from chemical reactions and aerosol condensation (which can cause a cold and dense plume hugging the ground to rise into the atmosphere, then descend to the ground again as droplets). When this is made operational, it will significantly improve NARAC's ability to respond to terrorist attacks and industrial accidents that involve reactive chemistry, including many chemical agents and toxic industrial chemicals (TICS). As a dual-use, the resulting model also has the potential to be a state-of-the-art air-quality model. Chemical releases are the most common type of airborne hazardous release and many operational applications involve such scenarios. The new capability we developed is therefore relevant to the needs of the Department of Energy (DOE), Department of Homeland Security (DHS) and Department of Defense (DoD)

Final Report for LDRD Project 05-ERD-050: "Developing a Reactive Chemistry Capability for the NARAC Operational Model (LODI)"