Dynamic adaptive chemistry via species time-scale and Jacobian-aided rate analysis

Xie, Wenwen; Lu, Zhen; Ren, Zhuyin; Hou, Lingyun

doi:10.1016/j.proci.2016.07.105

Cited by 16 publications

(6 citation statements)

References 21 publications

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“…For the above reasons, a number of techniques have been developed to reduce the computational cost of the integration of chemical sources terms when carrying a large-scale chemistry. Among them, dynamic adaptive chemistry − and advanced solver techniques − have recently received great attention to accelerate reactive-flow simulations with minimal loss of accuracy. For example, time-scale and Jacobian-aided rate analysis (TSRA) and analytical Jacobian and sparse matrix approaches have achieved an efficient scaling of the computation demand with increasing number of species and reactions.…”

Section: Introductionmentioning

confidence: 99%

A Novel Integrated Strategy for Construction of a 96-Species n-Decane Skeletal Mechanism with Application to Ignition Delay Tester

Xiao

2020

Energy Fuels

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A novel systematic/integrated mechanism reduction strategy for skeletal level reduction of a large-scale detailed chemical mechanism is developed and presented with an example of n-decane oxidization under engine-relevant conditions. The main purpose of the proposed reduction methodology is to utilize the advantages of various reduction approaches in order to minimize the size of a skeletal mechanism while keeping the prediction accuracy and computational cost within a satisfactory trade-off. A new skeletal mechanism of n-decane is developed consisting of 96 species and 256 reactions, which achieves 95% reduction of species size compared to that of a detailed mechanism (2111 species, 8157 reactions). Comprehensive kinetic validations of the 96-species mechanism are carried out using available experimental data in the literature including shock tube, jet-stirred reactor, laminar flame, and oppose flow diffusion flame covering a wide range of temperatures (600–1650 K), pressures (1–80 atm), and equivalence ratios (0.2–2.0). Moreover, the 96-species mechanism is applied to modeling ignition delay in an ignition quality tester for spray combustion by using multidimensional simulations to assess its predictive capability. The overall performances of the 96-species mechanism are found to accurately predict the fundamental combustion phenomena and spray-induced autoignition processes, suggesting the potential use of integrated/systematic reduction strategy for constructing skeletal mechanisms for large-scale surrogate fuels.

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Section: Introductionmentioning

confidence: 99%

A Novel Integrated Strategy for Construction of a 96-Species n-Decane Skeletal Mechanism with Application to Ignition Delay Tester

Xiao

2020

Energy Fuels

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“…Moreover, DSRR offers improved solution accuracy control. In 2016, Xie et al 11 introduced a Jacobian-aided rate analysis (TSRA) approach. The chemical species are categorized through this approach plus time scale, and no problem-dependent parameters, such as starting species, are required.…”

Section: Introductionmentioning

confidence: 99%

Assessment of On-the-Fly Chemistry Reduction and Tabulation Approaches for the Simulation of Moderate or Intense Low-Oxygen Dilution Combustion

Lewandowski

Contino

et al. 2018

Energy Fuels

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The current paper focuses on the numerical simulation of the Delft jet in hot co-flow (DJHC) burner, fed with natural gas and biogas, using the eddy dissipation concept (EDC) model with dynamic chemistry reduction and tabulation, i.e., tabulated dynamic adaptive chemistry (TDAC). The central processing unit (CPU) time saving provided by TDAC is evaluated for various EDC model constants and chemical mechanisms of increasing complexity, using a number of chemistry reduction approaches. Results show that the TDAC method provides speed-up factors of 1.4–2.0 and more than 10 when using a skeletal mechanism (DRM19) and a comprehensive kinetic mechanism (POLIMIC1C3HT), respectively. The directed relation graph with error propagation (DRGEP), dynamic adaptive chemistry (DAC), and elementary flux analysis (EFA) reduction models show superior performances when compared to other approaches, such as directed relation graph (DRG) and path flux analysis (PFA). All of the reduction models have been adapted for run-time reduction. Furthermore, the contribution of tabulation is more important with small mechanisms, while reduction plays a major role with large ones.

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“…26 Actually, in order to greatly improve computational efficiency, the above available methodologies can be used in combination to further reduce computational cost significantly. The combined use of ISAT and DAC was employed by Contino et al 4 and Ren and colleagues 27,28 for highly efficient Internal Combustion Engine (ICE) simulations with detailed chemistry. Ren et al 27 demonstrated the combined method to apply for PDF simulation of general turbulent flames in a partially stirred reactor (PaSR) with detailed methane mechanism.…”

Section: Introductionmentioning

confidence: 99%

Effect of improved accelerating method on efficient chemistry calculations in diesel engine

Zhou

Zhao

Wei

2017

International Journal of Engine Research

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With detailed chemical kinetics being employed in combustion simulations, its major computational challenge is the time-intensive nature of chemical kinetics integration due to the large number of chemical species and wide range of chemical timescales involved. In this work, an extended tabulated dynamic chemistry approach with dynamic pruning method is carried out to simulate complex spray combustion for non-premixed combustion process. The thought of extended tabulated dynamic chemistry approach with dynamic pruning is achieved by selecting the optimum acceleration method as well as its error tolerances at different combustion stages depending on combustion characteristics involving the low-temperature combustion. The present method is applied to realistically complex combustion systems involving spray flame of n-heptane fuel and non-premixed combustion engine. Computation efficiency of the proposed method is compared with the results using different accelerating methods, including dynamical adaptive chemistry, in situ adaptive tabulation, and coupled method of tabulated dynamical adaptive chemistry. The results show that transient computational cost will decrease for low-temperature combustion by reducing ambient oxygen concentration clearly in spray flame. Meanwhile, very low computational efficiency is presented once the autoignition occurs, especially at the initial oxygen concentration of 21%. Based on the feature, extended tabulated dynamic chemistry approach with dynamic pruning with different dynamic adaptive chemistry error tolerances is proposed to improve computational efficiency. Extended tabulated dynamic chemistry approach with dynamic pruning with larger error tolerance e DAC = 0:2 improves around two times for decreased amplitude of transient computational cost at high-temperature combustion stage, and at the same time, the computational accuracy is also improved by comparing the important intermediate species obtained by direct integration. For applications in diesel engine, the results show that extended tabulated dynamic chemistry approach with dynamic pruning can accurately capture the first-stage ignition feature that determines the hightemperature combustion stage. In addition, extended tabulated dynamic chemistry approach with dynamic pruning with the smaller in situ adaptive tabulation error tolerance of 0.001 only used at the high-temperature combustion stage significantly improves the performance on diesel engine simulation with a larger chemistry mechanism. The present method further significantly improves computational efficiency with an overall speedup factor of 10 with high-accuracy compared with result using direct integration.

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Dynamic adaptive chemistry via species time-scale and Jacobian-aided rate analysis

Cited by 16 publications

References 21 publications

A Novel Integrated Strategy for Construction of a 96-Species n-Decane Skeletal Mechanism with Application to Ignition Delay Tester

A Novel Integrated Strategy for Construction of a 96-Species n-Decane Skeletal Mechanism with Application to Ignition Delay Tester

Assessment of On-the-Fly Chemistry Reduction and Tabulation Approaches for the Simulation of Moderate or Intense Low-Oxygen Dilution Combustion

Effect of improved accelerating method on efficient chemistry calculations in diesel engine

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