Direct simulation Monte Carlo modeling of H2–O2 deflagration waves

Sebastião, Israel B.; Qiao, Li; Alexeenko, Alina

doi:10.1016/j.combustflame.2018.09.001

Cited by 17 publications

(6 citation statements)

References 52 publications

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“…It implements the DSMC method as proposed by Bird [5]. The solver has been benchmarked [19] and widely used for studying hypersonic, subsonic and thermal [53][54][55][56] gas flow problems. In this work, cell size less than λ/3 has been ensured in all the test cases.…”

Section: Solver Configurationsmentioning

confidence: 99%

A discontinuous Galerkin fast spectral method for the full Boltzmann equation with general collision kernels

Jaiswal

Alexeenko

2019

Journal of Computational Physics

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The Boltzmann equation, an integro-differential equation for the molecular distribution function in the physical and velocity phase space, governs the fluid flow behavior at a wide range of physical conditions, including compressible, turbulent, as well as flows involving further physics such as non-equilibrium internal energy exchange and chemical reactions. Despite its wide applicability, deterministic solution of the Boltzmann equation presents a huge computational challenge, and often the collision operator is simplified for practical reasons. In this work, we introduce a highly accurate deterministic method for the full Boltzmann equation which couples the Runge-Kutta discontinuous Galerkin (RKDG) discretization in time and physical space (Su et al., Comp. Fluids, 109 pp. 123-136, 2015) and the recently developed fast Fourier spectral method in velocity space (Gamba et al., SIAM J. Sci. Comput., 39 pp. B658-B674, 2017). The novelty of this approach encompasses three aspects: first, the fast spectral method for the collision operator applies to general collision kernels with little or no practical limitations, and in order to adapt to the spatial discretization, we propose here a singular-value-decomposition based algorithm to further reduce the cost in evaluating the collision term; second, the DG formulation employed has high order of accuracy at element-level, and has shown to be more efficient than the finite volume method; thirdly, the element-local compact nature of DG as well as our collision algorithm is amenable to effective parallelization on massively parallel architectures. The solver has been verified against analytical Bobylev-Krook-Wu solution. Further, the standard benchmark test cases of rarefied Fourier heat transfer, Couette flow, oscillatory Couette flow, normal shock wave, lid-driven cavity flow, and thermally driven cavity flow have been studied and their results are compared against direct simulation Monte Carlo (DSMC) solutions with equivalent molecular collision models or published deterministic solutions.

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Section: Solver Configurationsmentioning

confidence: 99%

A discontinuous Galerkin fast spectral method for the full Boltzmann equation with general collision kernels

Jaiswal

Alexeenko

2019

Journal of Computational Physics

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show abstract

“…It implements the DSMC method as proposed by Bird [7]. The solver has been benchmarked [17] and widely used for studying hypersonic, subsonic and thermal gas flow problems [40][41][42][43][44]. In this work, cell size less than λ/3 has been ensured in all test cases.…”

Section: Solver Configurationsmentioning

confidence: 99%

A discontinuous Galerkin fast spectral method for the multi-species Boltzmann equation

Jaiswal

Alexeenko

2019

Computer Methods in Applied Mechanics and Engineering

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“…Yang and Sun applied the DSMC method to simulate the microscopic behavior of H 2 autoignition . Israel modified the DSMC method, which correctly reproduces the one-dimensional flame structure for the H 2 simulation results . Recently, Yang et al conducted a numerical study on one-dimensional H 2 detonation and achieved a detailed balance of the combustion system .…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation of Thermal Nonequilibrium and Chemical Reaction Processes in Hydrogen Combustion

Wu,

Hu,

et al. 2024

J. Phys. Chem. A

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Using reactive force field (ReaxFF) and molecular dynamics simulation, we investigate the combustion process of hydrogen−oxygen systems in initial thermal nonequilibrium states with different translational and rovibrational temperatures for oxygen. The system studied in this work contains 300 oxygen molecules and 700 hydrogen molecules with a density of 7 times the air density. For this system, the characteristic relaxation times of oxygen and hydrogen vibrational energies are 0.173 and 0.249 ns, respectively. 0.6% of hydrogen undergoes a chemical reaction with oxygen during the thermal nonequilibrium relaxation stage. For the distribution of translational energy and vibrational energy of oxygen in the thermal nonequilibrium state, the maximum mean error of the statistical distribution in the simulation and the Boltzmann distribution at temperature calculated from the average kinetic energy of molecules is about 2.25 × 10 −5 . At the same time, it was observed in the simulation that many-body interactions play a certain role in the combustion process. Furthermore, we compare the ignition time and temperature rise behavior of different combustion mechanisms and molecular dynamics simulations starting from the thermal equilibrium state. These results will provide meaningful references for the construction of thermal nonequilibrium combustion chemical reaction mechanisms.

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Direct simulation Monte Carlo modeling of H2–O2 deflagration waves

Cited by 17 publications

References 52 publications

A discontinuous Galerkin fast spectral method for the full Boltzmann equation with general collision kernels

A discontinuous Galerkin fast spectral method for the full Boltzmann equation with general collision kernels

A discontinuous Galerkin fast spectral method for the multi-species Boltzmann equation

Molecular Dynamics Simulation of Thermal Nonequilibrium and Chemical Reaction Processes in Hydrogen Combustion

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