相关论文: pyJac: analytical Jacobian generator for chemical …
Accurately predicting key combustion phenomena in reactive-flow simulations, e.g., lean blow-out, extinction/ignition limits and pollutant formation, necessitates the use of detailed chemical kinetics. The large size and high levels of…
Predicting the degradation processes of molecules over long timescales is a key aspect of industrial materials design. However, it is made computationally challenging by the need to construct large networks of chemical reactions that are…
Detailed chemistry-based computational fluid dynamics (CFD) simulations are computationally expensive due to the solution of the underlying chemical kinetics system of ordinary differential equations (ODEs). Here, we introduce a novel…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range interactions in particle-based…
Combustion kinetic modeling is an integral part of combustion simulation, and extensive studies have been devoted to developing both high fidelity and computationally affordable models. Despite these efforts, modeling combustion kinetics is…
An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to…
The Jacobian matrix of a dynamic system and its principal minors play a prominent role in the study of qualitative dynamics and bifurcation analysis. When interpreting the Jacobian as an adjacency matrix of an interaction graph, its…
A fifth-order implicit Runge-Kutta method and two fourth-order exponential integration methods equipped with Krylov subspace approximations were implemented for the GPU and paired with the analytical chemical kinetic Jacobian software…
In this study, we introduce a novel open-source chemistry model for OpenFOAM to speed-up the reactive computational fluid dynamics (CFD) simulations using finite-rate chemistry. First, a dynamic load balancing model called DLBFoam is…
Determining molecular abundances in astrophysical environments is crucial for interpreting observational data and constraining physical conditions in these regions. Chemical modelling tools are essential for simulating the complex processes…
The general theory of a complex system of nonlinear chemical reactions is a primary language of chemistry that includes chemical engineering and cellular biochemistry. Its significance as an analytical framework, however, has not been fully…
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…
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…
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…
Thermodynamic models are often vital when characterising complex systems, particularly natural gas, electrolyte, polymer, pharmaceutical and biological systems. However, their implementations have historically been abstruse and cumbersome,…
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,…
Since the first observations of interstellar molecules, astrochemical simulations have been employed to model and understand its formation and destruction path- ways. With the advent of high-resolution telescopes such as JWST and ALMA, the…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…