Development, Validation and Application of the ReaxFF Reactive Force Field to Hydrocarbon Oxidation Kinetics
Technical Report,01 Apr 2017,30 Sep 2020
PENNSYLVANIA STATE UNIVERSITY UNIVERSITY PARK United States
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The objective of the our work was to apply a computational approach to examine the dependency of overall methane oxidation behavior on different temperaturepressure regimes. ReaxFF is a computationally feasible method compared to quantum mechanics and can simulate large reactive systems with high accuracy. Therefore, ReaxFF provides a convenient method for the investigation of detailed oxidation reactions at the atomic level. ReaxFF CHO description has been developed to address the combustion of large and small hydrocarbon systems including processes as pyrolysis and oxidation. We have also explored the use of novel accelerated molecular dynamics methods with ReaxFF - enabling simulations at temperatures very close to experiment. In addition, most of the engine studies of methane oxidation use dilution with monoatomicdiatomic or polyatomic gases to influence the parameters of combustion and control the temperature of flame. Studies conducted in shock tubes in high-temperature and pressure zones typically use argon or nitrogen to optimize shock wave behavior. However, the measured ignition delay times in the presence of different types of inert diluent gases has been shown to differ under some experimental conditions. This raises concern about whether the use of diluents have any effect on the underlying chemistry of combustion. Hence in order to develop detailed understanding of the effect of inert diluent gas on the oxidation mechanism of methane we need develop an atomistic level of understanding of the mechanism.
- Inorganic Chemistry
- Organic Chemistry
- Atomic and Molecular Physics and Spectroscopy