Methodology Development of Atomistically-Informed Chemical Kinetics Model for Rubber Composite Materials

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.