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We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the…
This paper presents a modeling study of the oxidation of cyclohexane from low to intermediate temperature (650-1050 K), including the negative temperature coefficient (NTC) zone. A detailed kinetic mechanism has been developed using…
The conventional ways of processing natural gas into more efficient and economical fuels usually either have low conversion rate or low energy efficiency. In this work, a new approach of methane liquefaction is proposed. Instead of direct…
A quasi-one-dimensional analytic model is proposed for the internal fluid of rotating detonation combustors (RDCs). This model uses the shock-tube model that constrains the flow to have only a longitudinal component, while admitting the…
On the base of analysis of experimental observations and critical assessment of existing models for oxide fuel structure evolution under operation conditions of fast reactors, new models for fuel restructuring and coring are proposed. The…
The Adiabatic Flame Temperature (AFT) in combustion represents the maximum attainable temperature at which the chemical energy in the reactant fuel is converted into sensible heat in combustion products without heat loss. AFT depends on the…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
Chemical and biomass processing systems release volatile matter compounds into the environment daily. Catalytic reforming can convert these compounds into valuable fuels, but developing stable and efficient catalysts is challenging. Machine…
The prediction of auto-ignition delay times in HCCI engines has risen interest on detailed chemical models. This paper described a validated kinetic mechanism for the oxidation of a model Diesel fuel (n-decane and α-methylnaphthalene).…
The development of computational models for the numerical simulation of chemically reacting flows operating in the turbulent regime requires the solution of partial differential equations that represent the balance of mass, linear momentum,…
The design and operation of a differential Polymer Electrolyte Membrane (PEM) fuel cell is described. The fuel cell design is based on coupled Stirred Tank Reactors (STR); the gas phase in each reactor compartment was well mixed. The…
A time-dependent multi-temperature quenching model at atmospheric pressure, incorporating chemical and vibrational kinetics, is introduced. The model provides insights into the pathways of NOx formation and destruction in the downstream…
Decomposition of methane using non-thermal plasmas is an attractive route for producing hydrogen-rich gases and valuable carbon nanomaterials. Understanding how plasma discharge modes influence methane decomposition in optimizing…
Methanol is formed via surface reactions on icy dust grains. Methanol is also detected in the gas-phase at temperatures below its thermal desorption temperature and at levels higher than can be explained by pure gas-phase chemistry. The…
The last years saw a renewal of interest for hypersonic research in general and regenerative cooling specifically, with a large increase of the number of dedicated facilities and technical studies. In order to quantify the heat transfer in…
A green transition in aviation requires a drastic upscaling of Sustainable Aviation Fuel (SAF). The power-to-liquid process for the production of CO2-neutral jet fuel via electricity, called e-SAF, directly replaces fossil jet fuel without…
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in…
New experimental data are collected for methyl-cyclohexane (MCH) autoignition in a heated rapid compression machine (RCM). Three mixtures of MCH/O2/N2/Ar at equivalence ratios of $\phi$=0.5, 1.0, and 1.5 are studied and the ignition delays…
A study of a reacting boundary layer flow with heat transfer at conditions typical for configurations at elevated pressures has been performed using a set of direct numerical simulations. Effects of wall temperatures are investigated,…
The present study proposes an optimized computational fluid dynamics (CFD) modelling framework to provide a complete and accurate representation of combustion and heat transfer phenomena in the radiation section of an industrial top-fired…