Related papers: Toward Machine Learned Highly Reduce Kinetic Model…
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…
A novel compute intensification methodology to the construction of low-dimensional, high-fidelity "compact" kinetic models for NOX formation is designed and demonstrated. The method adapts the data intensive Machine Learned Optimization of…
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,…
In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…
Reduction of detailed chemical reaction mechanisms is one of the key methods for mitigating the computational cost of reactive flow simulations. Exploitation of species and elementary reaction sparsity ensures the compactness of the reduced…
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…
A local-sensitivity-analysis technique is employed to generate new skeletal reaction models for methane combustion from the foundational fuel chemistry model (FFCM-1). The sensitivities of the thermo-chemical variables with respect to the…
Hydrogen fuel cells are a key technology in the transition toward carbon-neutral energy systems, offering clean power with water as the only byproduct. Microfluidic fuel cells, which operate at the microliter scale, are an emerging variant…
Computational Fluid Dynamics (CFD) is a major sub-field of engineering. Corresponding flow simulations are typically characterized by heavy computational resource requirements. Often, very fine and complex meshes are required to resolve…
With increasing emphasis on carbon neutrality, accurate and efficient combustion prediction has become essential for the design and optimization of new generation combustion systems. This study established a computational framework by…
New multipurpose skeletal and reduced chemical-kinetic mechanisms for ethanol combustion are developed, along the same philosophical lines followed in our previous work on methanol. The resulting skeletal mechanism contains 66 reactions,…
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…
Various biological system models have been proposed in systems biology, which are based on the complex biological reactions kinetic of various components. These models are not practical because we lack of kinetic information. In this paper,…
Meshing is a critical, but user-intensive process necessary for stable and accurate simulations in computational fluid dynamics (CFD). Mesh generation is often a bottleneck in CFD pipelines. Adaptive meshing techniques allow the mesh to be…
Fuel-flexible, low-carbon combustion systems need to accommodate methane/hydrogen mixtures with air and exhaust-gas dilution. To develop these, we require accurate and efficient correlations for laminar flame speed (LFS). In this work, we…
Numerical simulations of a partially-premixed, turbulent jet diffusion flame stabilised in a hot vitiated co-flow are performed. For auto-igniting flames, an accurate prediction of flame stabilisation, which depends on a delicate balance…
Strategies and recommendations for performing skeletal reductions of multicomponent surrogate fuels are presented, through the generation and validation of skeletal mechanisms for a three-component toluene reference fuel. Using the directed…
In this work, a new algorithm based on the application of higher-order dynamic mode decomposition (HODMD) is proposed for feature selection and variables clustering in reacting flow simulations. The hierarchical HODMD (h-HODMD) performs a…
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…
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…