Large scale implementation of high level computational theoretical chemical kinetics offers the prospect for dramatically improving fidelity combustion modeling. To facilitate such efforts, we have developed a suite codes, collectively referred to as AutoMech, that allow automatic prediction large sets reactions via ab initio transition-state-theory based master-equation calculations. The prima...

Physicochemical and electrochemical characterization of carbon films obtained by pyrolyzing a commercially available photoresist has been performed. Photoresist spin-coated on to a silicon wafer was pyrolyzed at 1,000 degrees C in a reducing atmosphere (95% nitrogen and 5% hydrogen) to produce conducting carbon films. The pyrolyzed photoresist films (PPF) show unusual surface properties compare...

In the framework of the active and regenerative cooling of hypersonic and space structures, a kinetic mechanism should be proposed to investigate numerically the fuel pyrolysis and the coke formation with a possible surface effect (catalytic reactions). This chemical mechanism should be suitable for Computational Fluid Dynamics approach (limited number of species and reaction). For this purpose...

Due to the rapidly growing interest in the use of biomass derived furanic compounds as potential platform chemicals and fossil fuel replacements, there is a simultaneous need to understand the pyrolysis and combustion properties of such molecules. To this end, the potential energy surfaces for the pyrolysis relevant reactions of the biofuel candidate 2-methylfuran have been characterized using ...

The interaction between various municipal solid waste components is very important for the actual treatment process. Microcrystalline cellulose (MC) and styrene–butadiene–styrene triblock copolymer (SBS) are of waste. In this paper, co-pyrolysis characteristics kinetics MC SBS with different heating rates were investigated using a thermogravimetric analyzer. overlap ratio was defined to evaluat...

Experiments in pulse-injected flow reactors show that gas-phase pyrolysis of alcohols makes a transition from dehydrogenation dominance for mono-alcohols to dehydration and fragmentation for tested diols and a triol. These dehydration and dehydrogenation reactions are proposed to occur by unimolecular and bimolecular pericyclic reactions, as has been used to explain glucose and cellulose pyroly...