相关论文: Skeletal Reaction Models for Methane Combustion
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…
Thermalization process of nuclear matter in central fireball region of heavy-ion collisions is investigated by employing an extension model of Boltzmann-Uehling-Uhlenbeck, namely the Van der Waals Boltzmann-Uehling-Uhlenbeck (VdWBUU) model.…
Quantum transport and other phenomena are typically modeled by coupling the system of interest to an environment, or bath, held at thermal equilibrium. Realistic bath models are at least as challenging to construct as models for the quantum…
Complete computation of turbulent combustion flow involves two separate steps: mapping reaction kinetics to low-dimensional manifolds and looking-up this approximate manifold during CFD run-time to estimate the thermo-chemical state…
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…
The high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of complex chemistry of thousands of species or…
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based…
We present a fully adaptive multiresolution scheme for spatially two-dimensional, possibly degenerate reaction-diffusion systems, focusing on combustion models and models of pattern formation and chemotaxis in mathematical biology.…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
A one-dimensional and stationary reactor model is presented to describe the catalytic conversion of a gaseous hydrocarbon fuel with air and steam to synthesis gas by autothermal reforming (ATR) and catalytic partial oxidation (CPO). The…
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…
The flamelet approach offers a viable framework for combustion modeling of homogeneous charge compression ignition (HCCI) engines under stratified mixture conditions. Scalar dissipation rate acts as a key parameter in flamelet-based…
We present an enhanced off-lattice kinetic Monte Carlo (OLKMC) model, based on a new method for tolerant classification of atomistic local-environments that is invariant under Euclidean-transformations and permutations of atoms. Our method…
Several chemical networks have been developed to study warm (exo)planetary atmospheres. The kinetics of the reactions related to the methanol chemistry included in these schemes have been questioned. The goal of this paper is to update the…
Cenozoic temperature, sea level and CO2 co-variations provide insights into climate sensitivity to external forcings and sea level sensitivity to climate change. Climate sensitivity depends on the initial climate state, but potentially can…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
We propose a methodology for modelling methane intensities of Oil and Gas upstream activities for different production profiles with diverse combinations of region of operation and production volumes associated. This methodology leverages…
Elementary-reaction models for H2/O2 combustion were evaluated and optimized through a collaborative workflow, establishing accuracy and characterizing uncertainties. Quantitative findings were the optimized model, the importance of…
Skeleton-based action recognition has attracted considerable attention in computer vision since skeleton data is more robust to the dynamic circumstance and complicated background than other modalities. Recently, many researchers have used…
A constitutive model is developed to predict the viscoelastic response of polyimide resins that are used in high temperature applications. This model is based on a thermodynamic framework that uses the notion that the `natural…