相关论文: Skeletal Reaction Models for Methane Combustion

Sensitivity analysis with forced optimally time dependent (f-OTD) modes is introduced and its application for skeletal model reduction is demonstrated. f-OTD expands the sensitivity coefficient matrix into a lowdimensional, time dependent,…

A novel methodology is developed to extract accurate skeletal reaction models for nuclear combustion. Local sensitivities of isotope mass fractions with respect to reaction rates are modeled based on the forced optimally time-dependent…

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,…

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…

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…

Butanol has received significant research attention as a second-generation biofuel in the past few years. In the present study, skeletal mechanisms for four butanol isomers were generated from two widely accepted, well-validated detailed…

The conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane) facilitates its transportation and provides a way to synthesize higher value chemicals. The search for high-performance catalysts to achieve…

The HyChem approach has recently been proposed for modeling high-temperature combustion of real, multi-component fuels. The approach combines lumped reaction steps for fuel thermal and oxidative pyrolysis with detailed chemistry for the…

Stochastic models for chemical reaction networks have become very popular in recent years. For such models, the estimation of parameter sensitivities is an important and challenging problem. Sensitivity values help in analyzing the network,…

Methane (CH4) is the second most critical greenhouse gas after carbon dioxide, contributing to 16-25% of the observed atmospheric warming. Wetlands are the primary natural source of methane emissions globally. However, wetland methane…

Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…

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…

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…

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…

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…

Gaining insights into flame behaviour at small scales can lead to improvements in the efficiency of micro-reactors, compact power generation systems, fire safety technologies, and various other applications where combustion is confined to…

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…

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…

In the current study, the influence of turbulent mixing and local reaction rates on deflagration to detonation transition (DDT) was investigated using a state-of-the-art large eddy simulation (LES) strategy. Specifically, detonation…

The FitzHugh-Nagumo (FHN) model, from computational neuroscience, has attracted attention in nonlinear dynamics studies as it describes the behavior of excitable systems and exhibits interesting bifurcation properties. The accurate…