This Small Business Technology Transfer (STTR) Phase 1 project will develop a novel methodology to build atomistically-informed chemical kinetics models for oxidation and pyrolysis in particulate filled-rubber composite materials. In Navy operations, these materials are widely used in extreme temperature conditions and oxidizing environments. Accurate prediction of the material properties under these conditions is important to optimize their performances. Traditional chemical kinetics models often contain a large number of uncertainties in the rate parameters and their complexities increase rapidly with the number of chemically active species and possible reaction pathways. Information from atomistic-level simulations will help to accurately investigate the chemical reactions involved in these multi-component materials, and effectively select the most important reactions, thus enabling efficient model simplification. Reactive molecular dynamics simulations will be used to estimate the reaction pathways at nanosecond timescale. To capture the reaction events occurring at microsecond timescale, we will employ accelerated molecular dynamics techniques with reactive force-fields. Advanced Cooling Technologies, Inc. (ACT) will be in collaboration with North Carolina State University (NCSU) on this project to develop an atomistically-informed chemical kinetics model and the associated methodology that are capable of accurately predicting reaction kinetics for diverse filled-rubber systems at high temperature and pressure conditions.
Benefit: Accurate chemical kinetics models are important for high-fidelity prediction of material properties at extreme conditions. The accuracy of traditional chemical kinetics models can be vastly improved by inputs from atomistic level computer simulations. Novel methodologies will be developed in this project to develop atomistically-informed chemical kinetics models that can used for diverse hydrocarbon systems including fuels, petrochemicals, polymers and rubber composite materials. The methodology can be extended to investigate the effect of addition of fillers or blends. We envision the DoD and NASA as the primary customers in the government sector, particularly in the areas of fuel combustion and thermal protection systems. In the commercial sector, chemical manufacturing industries will be targeted as they involve combustion and pyrolysis processes at relatively high pressures and temperatures.
Keywords: Oxidation, Oxidation, atomistic simulations, reactive molecular dynamics, Pyrolysis, chemical kinetics model, Combustion
