相关论文: Validation of reduced kinetic models for simulatio…

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…

Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…

Accurate low dimension chemical kinetic models for methane are an essential component in the design of efficient gas turbine combustors. Kinetic models coupled to computational fluid dynamics (CFD) provide quick and efficient ways to test…

The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…

Model reduction methods are relevant when the computation time of a full convection-diffusion-reaction simulation based on detailed chemical reaction mechanisms is too large. In this article, we review a model reduction approach based on…

Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…

Three dimensional models that account for chemistry are useful tools to predict the chemical composition of (exo)planet and brown dwarf atmospheres and interpret observations of future telescopes. Recent Juno observations of the NH3…

One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…

Propagating uncertainties introduced by chemical reaction rate parameters to high-fidelity numerical simulations of complex combustion devices is necessary to ascertain impact on computational predictions. However, the high cost of detailed…

First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution of thirty-one…

Reduced-order models of flame dynamics can be used to predict and mitigate the emergence of thermoacoustic oscillations in the design of gas turbine and rocket engines. This process is hindered by the fact that these models, although often…

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).…

Growing evidence has indicated that the global composition distribution plays an indisputable role in interpreting observational data. 3D general circulation models (GCMs) with a reliable treatment of chemistry and clouds are particularly…

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…

It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…

Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models…

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…

Accurate and efficient numerical simulation of ammonia combustion is critical for advancing ammonia-based energy systems, where turbulent flame dynamics and pollutant formation strongly affect practical applicability. However, such…

In the present work, we illustrate the process of constructing a simplified model for complex multi-scale combustion systems. To this end, reduced models of homogeneous ideal gas mixtures of methane and air are first obtained by the novel…

Accurate aerodynamic and aerothermodynamic predictions are crucial for numerous hypersonic applications. This paper proposes a gas-kinetic scheme (GKS) coupled with a two-temperature kinetic model, which distinguishes between the…