Ethanol Mechanism Reduction Based on DRGEPSA Method at Various Operating Ranges

2020 ◽  
Author(s):  
Shrabanti Roy ◽  
Omid Askari
Keyword(s):  
Sensitivity Analysis ◽  
Error Propagation ◽  
Cfd Simulation ◽  
Reduction Process ◽  
Chemical Kinetic ◽  
Operating Conditions ◽  
Computational Time ◽  
Wide Range ◽  
Relation Graph ◽  
Future Work

Abstract Reducing the size of a detail chemical kinetic is necessary in the prospect of numerical computation. In this work a skeleton reduction is done on a detail mechanism of ethanol. The detailed ethanol mechanism used here is developed through reaction mechanism generator (RMG). The generated mechanism is validated at wide range of engine relevant operating conditions using laminar burning speed (LBS), ignition delay time (IDT) and species mole fraction calculation at different reactor conditions. This detail mechanism consists of 67 species and 1031 reactions. Though the mechanism is in a very good agreement at various operating ranges with experimental data, it is costly to use a detail mechanism for 3D computational fluid dynamics (CFD) analysis. To make the mechanism applicable for CFD simulation further reduction of species and reactions is essential. In this work a skeleton mechanism is generated using directed relation graph technique with error propagation and sensitivity analysis (DRGEPSA). The DRGEPSA method, works based on error calculation at user defined condition. This technique is a combination of two methods, directed relation graph with error propagation (DRGEP) and directed relation graph with sensitivity analysis (DRGASA). To ensure the wide range of applicability of the skeleton mechanism, IDT is calculated at temperature, pressure, and equivalence ratio ranges from 700–2000 K, 1–40 atm and 0.6–1.4 respectively. A 10% error estimation is considered during the process. Initially DRGEP is applied on the detail mechanism to eliminate unimportant species. Further, sensitivity analysis helps to identify and reduce more unimportant species from the mechanism. Reactions related to the deleted species are automatically removed from the mechanism in each step. The final skeleton mechanism has 42 species and 464 reactions. This skeleton mechanism is validated and compared with different IDT data for the conditions not used in reduction technique. Results of LBS and different species concentration from reactor conditions is considered for validation. The skeleton mechanism can reduce computational time by 35% for LBS and 25% for IDT calculation. For future work, this skeleton mechanism will be considered in optimum reduction process.

Development of a Semi-Implicit Solver for Detailed Chemistry in I.C. Engine Simulations

2005 ◽  
Author(s):  
Long Liang ◽  
Chulhwa Jung ◽  
Song-Charng Kong ◽  
Rolf D. Reitz
Keyword(s):  
Chemical Kinetic ◽  
Rate Of Change ◽  
Operating Conditions ◽  
Explicit Methods ◽  
Implicit Methods ◽  
Specific Internal Energy ◽  
Detailed Chemistry ◽  
Key Species ◽  
Wide Range ◽  
Implicit Solver

An efficient semi-implicit numerical method is developed for solving the detailed chemical kinetic source terms in I.C. engine simulations. The detailed chemistry system is a group of coupled extremely stiff O.D.E.s, which presents a very stringent timestep limitation when solved by standard explicit methods, and is computationally expensive when solved by iterative implicit methods. The present numerical solver uses a stiffly-stable noniterative semi-implicit method, in which the numerical solution to the stiff O.D.E.s never blows up for arbitrary large timestep. The formulation of numerical integration exploits the physical requirement that the species density and specific internal energy in the computational cells must be nonnegative, so that the Lipschitz timestep constraint is not present [1,2], and the computation timestep can be orders of magnitude larger than that possible in standard explicit methods and can be formulated to be of high formal order of accuracy. The solver exploits the characteristics of the stiffness of the O.D.E.s by using a sequential sort algorithm that ranks an approximation to the dominant eigenvalues of the system to achieve maximum accuracy. Subcycling within the chemistry solver routine is applied for each computational cell in engine simulations, where the subcycle timestep is dynamically determined by monitoring the rate of change of concentration of key species which have short characteristic time scales and are also important to the chemical heat release. The chemistry solver is applied in the KIVA-3V code to diesel engine simulations. Results are compared with those using the CHEMKIN package which uses the VODE implicit solver. Very good agreement was achieved for a wide range of engine operating conditions, and 40∼70% CPU time savings were achieved by the present solver compared to CHEMKIN.

CFD Simulation of PWR Subchannel Void Distribution Benchmark

2010 ◽  
Author(s):  
Wang-Kee In ◽  
Chang-Hwan Shin ◽  
Tae-Hyun Chun
Keyword(s):  
Void Fraction ◽  
Cfd Simulation ◽  
Fluid Model ◽  
Small Diameter ◽  
Operating Conditions ◽  
Heated Wall ◽  
Bubble Generation ◽  
Void Distribution ◽  
Wide Range ◽  
Two Fluid Model

A CFD study was performed to simulate the steady-state void distribution benchmark based on the NUPEC PWR Subchannel and Bundle Tests (PSBT). The void distribution benchmark provides measured void fraction data over a wide range of geometrical and operating conditions in a single subchannel and fuel bundle. This CFD study simulated the boiling flow in a single subchannel. A CFD code was used to predict the void distribution inside the single subchannel. The multiphase flow model used in this CFD analysis was a two-fluid model in which liquid (water) and vapor (steam) were considered as continuous and dispersed fluids, respectively. A wall boiling model was also employed to simulate bubble generation on a heated wall surface. The CFD prediction with a small diameter of vapor bubble shows a higher void fraction near the heated wall and a migration of void in the subchannel gap region. A measured CT image of void distribution indicated a locally higher void fraction near the heated wall for the test conditions of a subchannel averaged void fraction of less than about 20%. The CFD simulation predicted a subchannel averaged void fraction and fluid density which agree well with the measured ones for a low void condition.

scholarly journals Systematic reduction of complex tropospheric chemical mechanisms using sensitivity and time-scale analyses

2004 ◽  
Vol 4 (4) ◽  
pp. 3721-3783 ◽  
Author(s):  
L. E. Whitehouse ◽  
A. S. Tomlin ◽  
M. J. Pilling
Keyword(s):  
Sensitivity Analysis ◽  
Time Scales ◽  
Rate Sensitivity ◽  
Chemical Mechanism ◽  
Computational Time ◽  
Local Perturbation ◽  
Important Species ◽  
Reduced Mechanism ◽  
Wide Range ◽  
Computationally Expensive

Abstract. Explicit mechanisms describing the complex degradation pathways of atmospheric volatile organic compounds (VOCs) are important, since they allow the study of the contribution of individual VOCS to secondary pollutant formation. They are computationally expensive to solve however, since they contain large numbers of species and a wide range of time-scales causing stiffness in the resulting equation systems. This paper and the following companion paper describe the application of systematic and automated methods for reducing such complex mechanisms, whilst maintaining the accuracy of the model with respect to important species and features. The methods are demonstrated via application to version 2 of the Leeds Master Chemical Mechanism. The methods of local concentration sensitivity analysis and overall rate sensitivity analysis proved to be efficient and capable of removing the majority of redundant reactions and species in the scheme across a wide range of conditions relevant to the polluted troposphere. The application of principal component analysis of the rate sensitivity matrix was computationally expensive due to its use of the decomposition of very large matrices, and did not produce significant reduction over and above the other sensitivity methods. The use of the quasi-steady state approximation (QSSA) proved to be an extremely successful method of removing the fast time-scales within the system, as demonstrated by a local perturbation analysis at each stage of reduction. QSSA species were automatically selected via the calculation of instantaneous QSSA errors based on user-selected tolerances. The application of the QSSA led to the removal of a large number of alkoxy radicals and excited Criegee bi-radicals via reaction lumping. The resulting reduced mechanism was shown to reproduce the concentration profiles of the important species selected from the full mechanism over a wide range of conditions, including those outside of which the reduced mechanism was generated. As a result of a reduction in the number of species in the scheme of a factor of 2, and a reduction in stiffness, the computational time required for simulations was reduced by a factor of 4 when compared to the full scheme.

Uncertainty Quantification of NOx Emission Due to Operating Conditions and Chemical Kinetic Parameters in a Premixed Burner

2018 ◽  
Vol 140 (12) ◽  
Author(s):  
Sajjad Yousefian ◽  
Gilles Bourque ◽  
Rory F. D. Monaghan
Keyword(s):  
Sensitivity Analysis ◽  
Uncertainty Quantification ◽  
Gas Turbine ◽  
Flow Reactor ◽  
Epistemic Uncertainty ◽  
Plug Flow ◽  
Chemical Kinetic ◽  
Operating Conditions ◽  
Nox Emission ◽  
Gas Turbine Combustion

Many sources of uncertainty exist when emissions are modeled for a gas turbine combustion system. They originate from uncertain inputs, boundary conditions, calibration, or lack of sufficient fidelity in a model. In this paper, a nonintrusive polynomial chaos expansion (NIPCE) method is coupled with a chemical reactor network (CRN) model using Python to quantify uncertainties of NOx emission in a premixed burner. The first objective of uncertainty quantification (UQ) in this study is development of a global sensitivity analysis method based on the NIPCE method to capture aleatory uncertainty on NOx emission due to variation of operating conditions. The second objective is uncertainty analysis (UA) of NOx emission due to uncertain Arrhenius parameters in a chemical kinetic mechanism to study epistemic uncertainty in emission modeling. A two-reactor CRN consisting of a perfectly stirred reactor (PSR) and a plug flow reactor (PFR) is constructed in this study using Cantera to model NOx emission in a benchmark premixed burner under gas turbine operating conditions. The results of uncertainty and sensitivity analysis (SA) using NIPCE based on point collocation method (PCM) are then compared with the results of advanced Monte Carlo simulation (MCS). A set of surrogate models is also developed based on the NIPCE approach and compared with the forward model in Cantera to predict NOx emissions. The results show the capability of NIPCE approach for UQ using a limited number of evaluations to develop a UQ-enabled emission prediction tool for gas turbine combustion systems.

A study on the mechanism reduction and evaluation of biodiesel with the change of mechanism reduction factors

2020 ◽  
Vol 234 (14) ◽  
pp. 3398-3413
Author(s):  
Jun Woo Jung ◽  
Young Chan Lim ◽  
Hyun Kyu Suh
Keyword(s):  
Error Propagation ◽  
Three Dimensional ◽  
Reduction Process ◽  
Threshold Value ◽  
Maximum Error ◽  
Target Species ◽  
Ambient Conditions ◽  
Mechanism Reduction ◽  
Relative Tolerance ◽  
Relation Graph

This study aims to confirm the effect of changing the various factors with the directed relation graph error propagation–based methods and to adopt a new approach of the mechanism evaluation in the reduction of biodiesel mechanism. The factors considered in this study were a threshold value, target species, ambient conditions, and the evaluation formula consists of the reduction rates and the maximum error rate of ignition delay to objectively compare the skeletal mechanisms generated under different conditions. For a threshold value, the automatic mechanism reduction process was used to select the appropriate threshold value by applying the relative tolerance and absolute tolerance; so relative tolerance and absolute tolerance represent the factor of the threshold value. Also, the seven steps of mechanism reduction process consist of directed relation graph error propagation, directed relation graph error propagation with sensitivity analysis, peak concentration analysis, full species sensitivity analysis, and A-factor modification. As a result of the mechanism reduction, different relative tolerance and absolute tolerance values should be applied to each step to select the appropriate threshold value. For target species, considering polycyclic aromatic hydrocarbon species as target species shows higher efficiency of mechanism reduction. Also, considering the negative temperature coefficient region as ambient conditions helps the mechanism be reduced efficiently than a wide range of ambient conditions. Finally, the reduced mechanism which had 247 species and 1129 reactions was generated, and the maximum error rate of ignition delay was about 30%. For the applicability of three-dimensional computational fluid dynamics and verification of the reduced mechanism, the compression ignition engine simulation was performed. As a result of three-dimensional computational fluid dynamics, the predicted cylinder pressure, rate of heat release, indicated mean effective pressure, and power were similar to the experimental results. However, the results of carbon monoxide and nitrogen oxide emissions did not match the experimental results.

A simplified analytical model of diamond growth in direct current arcjet reactors

1995 ◽  
Vol 10 (8) ◽  
pp. 1993-2010 ◽  
Author(s):  
David S. Dandy ◽  
Michael E. Coltrin
Keyword(s):  
Direct Current ◽  
Defect Density ◽  
Chemical Vapor ◽  
Quantitative Agreement ◽  
Chemical Kinetic ◽  
Operating Conditions ◽  
Diamond Growth ◽  
Simplified Model ◽  
Flow Models ◽  
Wide Range

A simplified model of a direct current arcjet-assisted diamond chemical vapor deposition reactor is presented. The model is based upon detailed theoretical analysis of the transport and chemical processes occurring during diamond deposition, and is formulated to yield closed-form solutions for diamond growth rate, defect density, and heat flux to the substrate. In a direct current arcjet reactor there is a natural division of the physical system into four characteristic domains: plasma torch, free stream, boundary layer, and surface, leading to the development of simplified thermodynamic, transport, and chemical kinetic models for each of the four regions. The models for these four regions are linked to form a single unified model. For a relatively wide range of reactor operating conditions, this simplified model yields results that are in good quantitative agreement with stagnation flow models containing detailed multicomponent transport and chemical kinetics. However, in contrast to the detailed reactor models, the model presented here executes in near real-time on a computer of modest size, and can therefore be readily incorporated into process control models or global dynamic loop simulations.

Sensitivity Analysis of Combustion Timing of Homogeneous Charge Compression Ignition Gasoline Engines

2008 ◽  
Vol 131 (1) ◽  
Author(s):  
Chia-Jui Chiang ◽  
Anna G. Stefanopoulou
Keyword(s):  
Sensitivity Analysis ◽  
Homogeneous Charge Compression Ignition ◽  
Quantitative Information ◽  
Operating Conditions ◽  
Dominant Factor ◽  
Compression Ignition ◽  
Hcci Engine ◽  
Wide Range ◽  
Start Of Combustion ◽  
Homogeneous Charge

The goal of this paper is to identify the dominant factors that should be included in a control oriented model in order to predict the start of combustion in a homogeneous charge compression ignition (HCCI) engine. Qualitative and quantitative information on the individual effects of fuel and exhaust gas recirculation on the HCCI combustion is provided. Using sensitivity analysis around a wide range of operating conditions of a single-cylinder port-injection gasoline HCCI engine, we find that temperature is the dominant factor in determining the start of combustion. Charge temperature thus becomes the “spark” in a HCCI engine. Therefore, a model without the composition terms should be adequate for model based regulation of the combustion timing in a port-injection gasoline HCCI engine with high dilution from the exhaust.

scholarly journals Development and validation of a reduced mechanism for methane using a new integral algorithm in a premixed flame

2014 ◽  
Vol 68 (5) ◽  
pp. 529-539
Author(s):  
Zuozhu Wu ◽  
Xinqi Qiao ◽  
Zhen Huang
Keyword(s):  
Reduction Process ◽  
Operating Conditions ◽  
Computational Domain ◽  
Fast Reaction ◽  
One Dimensional ◽  
Reduced Mechanism ◽  
Wide Range ◽  
Computational Singular Perturbation ◽  
Premixed Laminar ◽  
Development And Validation

A new algorithm based on Computational Singular Perturbation (CSP) is proposed to construct global reduced mechanism. The algorithm introduces species concentrations, species net production rates and heat release rates as integral weighting factors to integrate CSP-pointers, including radical pointers and fast reaction pointers, throughout the computational domain. A software package based on the algorithm was developed to make the reduction process more efficient. Input to the algorithm includes (i) the detailed mechanism, (ii) the numerical solution of the problem for a specific set of operating conditions, (iii) the number of quasi steady state (QSS) species. The proposed algorithm was applied to the reduction of GRI3.0 involving 53 species and 325 reactions leading to the development of a 15-species reduced mechanism with 10 lumped steps. Then the reduced mechanism was validated in a one-dimensional, unstretched, premixed, laminar steady flame over a wide range of equivalence ratio, and excellent agreements between results calculated with the detailed and the reduced mechanisms can be observed.

Comparative Analysis of Chemical Kinetic Models Using the Alternate Species Elimination Approach

2014 ◽  
Vol 137 (2) ◽  
Author(s):  
Nathan D. Peters ◽  
Ben Akih-Kumgeh ◽  
Jeffrey M. Bergthorson
Keyword(s):  
Kinetic Models ◽  
Chemical Species ◽  
Predictive Performance ◽  
Chemical Kinetic ◽  
Operating Conditions ◽  
Prediction Ability ◽  
Combustion Properties ◽  
Wide Range ◽  
Depth Analysis ◽  
Syngas Combustion

A major thrust in combustion research is the development of chemical kinetic models for computational analysis of various combustion processes. Significant deviations can be seen when comparing predictions of these models against experimentally determined combustion properties over a wide range of operating conditions and mixture strengths. However, these deviations vary from one model to another. It would be insightful in such circumstances to elucidate the species and subchemistry models which lead to the varying prediction ability in various models. In this work, we apply the alternate species elimination (ASE) method to selected mechanisms in order to analyze their predictive ability with respect to propane and syngas combustion. ASE is applied to a homogeneous reactor undergoing ignition. The ranked species of each model are compared based on their normalized changes. We further provide skeletal versions of the various models for propane and syngas combustion analysis. It is observed that this approach provides an easy way to determine the chemical species which are central to the predictive performance of a model in their order of importance. It also provides a direct way to compare the relative importance of chemical species in the models under consideration. Further development and in-depth analysis could provide more information and guidance for model improvement.

scholarly journals Sensitivity Analysis of a Two-Phase CFD Simulation of a 1 kN Paraffin-Fueled Hybrid Rocket Motor

Energies ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6794
Author(s):  
Benoit Dequick ◽  
Michel Lefebvre ◽  
Patrick Hendrick
Keyword(s):  
Sensitivity Analysis ◽  
Cfd Simulation ◽  
Rocket Motor ◽  
Operating Conditions ◽  
Chamber Pressure ◽  
Cfd Model ◽  
Hybrid Rocket ◽  
Two Phase ◽  
Hybrid Rocket Motor ◽  
Multiple Observations

At Université Libre de Bruxelles (ULB), research was performed on a 1 kN lab-scale Hybrid Rocket Motor (the ULB-HRM). It has a single-port solid paraffin fuel grain and uses liquid N2O as an oxidizer. The first Computational Fluid Dynamics (CFD) model of the motor was developed in 2020 and improved in 2021, using ANSYS Fluent software. It is a 2D axisymmetric, two-phase steady-state Reynolds-Averaged Navier–Stokes (RANS) model, which uses the average fuel and oxidizer mass flow rates as inputs. It includes oxidizer spray droplets and entrained fuel droplets, therefore adding many additional parameters compared to a single-phase model. It must be investigated how they affect the predicted operating conditions. In this article, a sensitivity analysis is performed to determine the model’s robustness. It is demonstrated that the CFD model performs well within the boundaries of its purpose, with average deviations between predicted and experimental values of about 1% for the chamber pressure and 5% for the thrust. From the sensitivity analysis, multiple observations and conclusions are made. An important observation is that oxidizer related parameters have the highest potential impact, introducing deviations of the predicted operating chamber pressure of up to 18%, while this is only about 6% for fuel-related parameters. In general, the baseline CFD model of the ULB-HRM seems quite insensitive and it does not suffer from an excessive or abnormal sensitivity to any of the major parameters. Furthermore, the predicted operating conditions seem to respond in a logical and coherent way to changing input parameters. The model therefore seems sufficiently reliable to be used for future qualitative and quantitative predictions of the performance of the ULB-HRM.

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