相关论文: Skeletal Reaction Models for Methane Combustion
A method for computing minimum ignition energies for gaseous fuel mixtures with detailed and reduced chemistry, by numerical integration of time-dependent conservation equations in a spherically symmetrical configuration, is presented and…
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…
Recent developments of the Cascade-Exciton Model (CEM) of nuclear reactions are described. The improved cascade-exciton model as implemented in the code CEM97 differs from the CEM95 version by incorporating new approximations for the…
Side-by-side comparison of detailed kinetic models using a new tool to aid recognition of species structures reveals significant discrepancies in the published rates of many reactions and thermochemistry of many species. We present a first…
Considering high-temperature heating, the equations of transient heat conduction model require an adaptation, i.e. the dependence of thermophysical parameters of the model on the temperature is to be identified for each specific material to…
Different simplified and detailed chemical models and their impact on simulations of combustion regimes initiating by the initial temperature gradient in methane/air mixtures are studied. The limits of the regimes of reaction wave…
Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. To…
Accurate prediction of temperature evolution is essential for understanding thermomechanical behavior in friction stir welding. In this study, molecular dynamics simulations were performed using LAMMPS to model aluminum friction stir…
A one-step, a two-step, an abridged, a skeletal and four detailed kinetic schemes of hydrogen oxidation have been tested. A new skeletal kinetic scheme of hydrogen oxidation has been developed. The CFD calculations were carried out using…
Molecular modeling of thermally activated chemistry in condensed phases is essential to understand polymerization, depolymerization, and other processing steps of molecular materials. Current methods typically combine molecular dynamics…
The mechanisms of direct detonation initiation (DDI) in methane/air mixtures containing coal particles are investigated through simulations conducted using the Eulerian-Lagrangian method in a two-dimensional configuration. Methane-air…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
The Multiple Mapping Conditioning / Large Eddy Simulation (MMC-LES) approach is used to simulate a supersonic lifted hydrogen jet flame, which features shock-induced autoignition, shock-flame interaction, lifted flame stabilization, and…
A crucial factor in the stability of high-pressure rocket-scale combustors is the temperature at which fuel is injected. This study investigates its effect on the stability of supercritical liquid oxygen (LOx)-methane combustion and…
Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…
The calculation of reactive properties is a challenging task in chemical reaction discovery. Machine learning (ML) methods play an important role in accelerating electronic structure predictions of activation energies and reaction…
This paper presents an efficient method based on Evolutionary Center Algorithm (ECA) for accurately and efficiently determining the optimal reaction and diffusion parameters for Chemical-Diffusive Models (CDM) to simulate flame acceleration…
We study in detail the predictions of various theoretical approaches, in particular mode-coupling theory (MCT) and kinetically constrained models (KCMs), concerning the time, temperature, and wavevector dependence of multi-point correlation…
A new computational methodology, termed "PeleLM-FDF" is developed and utilized for high fidelity large eddy simulation (LES) of complex turbulent combustion systems. This methodology is constructed via a hybrid scheme combining the Eulerian…
Autoignition delay times have been measured in a rapid compression machine at Lille at temperatures after compression from 630 to 840 K, pressures from 8 to 14 bar, \Phi = 1 and for a iso octane/1 hexene mixture containing 82% iso-octane…