相关论文: Two-section reactor model for autothermal reformin…

Methane autothermal reforming has been studied using comprehensive, detailed microkinetic mechanisms, and a hierarchically reduced rate expression has been derived without apriori assumptions. The microkinetic mechanism is adapted from…

CO2 hydrogenation to hydrocarbon refers to an indirect pathway of CO2 utilization. Among them, the conversion of CO2 with green H2 to sustainable aviation fuel (SAF) with high energy density has gained much attention. It offers a promising…

A simple model of the two-state ratchet type is proposed for molecular chemical engines that convert chemical free energy into mechanical work and vice versa. The engine works by catalyzing a chemical reaction and turning a rotor.…

A one dimensional (1-D), isothermal model for a direct methanol fuel cell (DMFC) is presented. This model accounts for the kinetics of the multi-step methanol oxidation reaction at the anode. Diffusion and crossover of methanol are modeled…

Design and operation of advanced reactors such as fuel reformers require reliable micro-kinetic models that capture the dynamics of the reaction. The negative temperature coefficient phenomenon causes a reduction in mixture temperature for…

We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…

Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…

Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is…

The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The underlying energetics of the gas-phase molecules, dissociation,…

We present a kinetic model for solid state phase transformation (alpha<-->beta) of common zirconium alloys used as fuel cladding material in light water reactors. The model computes the relative amounts of beta or alpha phase fraction as a…

Flames can be formed by burning methane (CH4). When oxygen is scarce, carbon particles nucleate into solid particles called soot. These particles emit photons, making the flame yellow. Later, methane is pre-mixed with air forming a blue…

A computational model is developed to assist the design of the first hybrid rocket engine of the McGill Rocket Team, using liquid nitrous oxide as an oxidizer and solid paraffin wax as a fuel. The model is developed in three phases: In the…

This study focuses on the automatic generation by the software EXGAS of kinetic models for the oxidation of large methyl esters using a single set of kinetic parameters. The obtained models allow to well reproduce the oxidation of n-decane…

This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…

Ignition and combustion behavior in the second stage of a sequential combustor are investigated numerically at atmospheric pressure for pure CH4 fueling and for a CH4/H2 fuel blend in 24:1 mass ratio using Large Eddy Simulation (LES). Pure…

Dry reforming of methane (DRM) over platinum catalysts offers a promising route for CO2 utilization and syngas (H2/CO) production, a versatile feedstock for synthetic fuels. This study employs automated chemical kinetic model generation to…

Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…

The partial oxidation of methane was investigated using a self-stirred reactor under a wide range of operating conditions. The recation mechanism was determined by comparing ecperimental results with the results of simulations made using…

The catalytic activities of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions have been investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2…

A threefold increase in the CO2 conversion and energy efficiency due to the cooling of the post-discharge region by the counter gas flow has been achieved in the plasma of an atmospheric pressure discharge supported by microwave radiation…