CHEMKIN Tutorials Manual
10112/15112CHEMKIN Tutorials ManualCHEMKIN SoftwareCK-TUT-10112-1112-UG-1December 2011
Licensing:For licensing information, please contact Reaction Design at (858) 550-1920 (USA) or licensing@ReactionDesign.com.Technical Support:Reaction Design provides an allotment of technical support to its Licensees free of charge. To request technical support, please include your licensenumber along with input or output files, and any error messages pertaining to your question or problem. Requests may be directed in the followingmanner: E-mail: support@ReactionDesign.com, Fax: (858) 550-1925, Phone: (858) 550-1920.Additional technical support hours may also be purchased. Please contact Reaction Design for the hourly rates.Copyright:Copyright 2011 Reaction Design. All rights reserved. No part of this book may be reproduced in any form or by any means without express writtenpermission from Reaction Design.Trademark:CHEMKIN and REACTION DESIGN are registered trademarks of Reaction Design in the United States and other countries.AURORA, CONP, CHEMKIN-CFD, CHEMKIN, CRESLAF, ENERGICO, EQUIL, EQUILIB, FORTÉ, KINETICS, MODEL FUELS CONSORTIUM, OPPDIF, OVEND,PARAMETER STUDY FACILITY, PARTICLE TRACKING FEATURE, PASR, PLUG, PREMIX, REACTION WORKBENCH, SENKIN, SHOCK, SPIN, SURFACE CHEMKIN,SURFTHERM, TRANSPORT, TWAFER, TWOPNT are all trademarks of Reaction Design or Sandia National Laboratories. All other trademarks are theproperty of their respective holders.Limitation of Warranty:The software is provided “as is” by Reaction Design, without warranty of any kind including, without limitation, any warranty against infringement ofthird party property rights, fitness or merchantability, or fitness for a particular purpose, even if Reaction Design has been informed of such purpose.Furthermore, Reaction Design does not warrant, guarantee, or make any representations regarding the use or the results of the use, of the software ordocumentation in terms of correctness, accuracy, reliability or otherwise. No agent of Reaction Design is authorized to alter or exceed the warrantyobligations of Reaction Design as set forth herein. Any liability of Reaction Design, its officers, agents or employees with respect to the software or theperformance thereof under any warranty, contract, negligence, strict liability, vicarious liability or other theory will be limited exclusively to productreplacement or, if replacement is inadequate as a remedy or in Reaction Design’s opinion impractical, to a credit of amounts paid to Reaction Designfor the license of the software.Literature Citation for CHEMKIN and CHEMKIN-PRO:CHEMKIN 10112 should be cited as:CHEMKIN 10112, Reaction Design: San Diego, 2011.CHEMKIN-PRO 15112 should be cited as:CHEMKIN-PRO 15112, Reaction Design: San Diego, 2011.
CHEMKINContentsTable of Contents1Introduction. 192Combustion in Gas-phase Processes . 232.12.22.32.42.52.6Equilibrium .232.1.1Adiabatic Flame Temperature .23Using Equivalence Ratio .242.2.1Example: Propane in Air.252.2.2Example: Stoichiometric Products.27Ignition, Flames and Flammability.282.3.1Steady-state Gas-phase Combustion.282.3.2Autoignition for H2/Air .302.3.3Ignition-delay Times for Propane Autoignition.332.3.4Burner-stabilized Flame.382.3.5NO Emission from High-pressure Flames with Gas Radiation [CHEMKIN-PROOnly] .412.3.6Soot Formation in Radiating Opposed-flow Diffusion Flame [CHEMKIN-PROOnly] .472.3.7Flame Speed of Stoichiometric Methane/Air Premixed Flame with ReactionPath Analyzer [CHEMKIN-PRO Only].552.3.8Parameter Study: Propane/Air Flame Speed as a Function of EquivalenceRatio and Unburned Gas Temperature.712.3.9Hydrogen/Air Opposed-flow Flame .812.3.10Flame Extinction Analysis [CHEMKIN-PRO Only].852.3.11Stagnation Flame Analysis [CHEMKIN-PRO Only] .94Internal Combustion Engine.972.4.1Homogeneous Charge Compression Ignition (HCCI) Engine .972.4.2Multi-zone HCCI Engine Simulation [CHEMKIN-PRO Only] . 103Simulating a Shock-tube Experiment . 1102.5.1Shock-heated Air (Shock).110Combustion in Complex Flows. 1112.6.1Gas Turbine Network. 1112.6.2Jet Flame Network. 1142.6.3Using Tear Streams to Estimate Initial Gas Composition in an HCCI Enginewith Exhaust Gas Recirculation (EGR) [CHEMKIN-PRO Only].1192.6.4Partially Stirred Reactor for Methane/Air . 1272.6.5Side Inlet on a Plug Flow Reactor . 1322.6.6Co-flowing Non-premixed CH4/Air Flame . 135CK-TUT-10112-1112-UG-13 2011 Reaction Design
CHEMKIN2.72.82.933.23.3Catalytic Combustors, Converters and Aftertreatment. 1813.1.1Two-Stage Catalytic Combustor. 1813.1.2Engine Exhaust Aftertreatment with a Transient Inlet Flow. 191Parameter Studies . 2003.2.1Parameter Study Facility for Surface Chemistry Analysis . 200Chemistry Sets. 2043.3.1Methane Oxidation on Pt .2043.3.2Pt/Rh Three-way Catalyst. 205Materials Problems. 2074.14.24.34.45Particle Tracking Feature [CHEMKIN-PRO Only] . 1412.7.1Soot Formation and Growth in a JSR/PFR Reactor [CHEMKIN-PRO Only] . 1412.7.2Soot Particles in Flame Simulators [CHEMKIN-PRO Only]. 1472.7.3Sectional Method for Particle-Size Distribution with Pre-mixed Laminar BurnerStabilized Stagnation Flame [CHEMKIN-PRO Only].1532.7.4Simulating Particle-Size Distributions in a Burner-Stabilized Stagnation Flame . 1592.7.5Detailed Particle Aggregation in a Batch Reactor [CHEMKIN-PRO Only] . 162Uncertainty Analysis [CHEMKIN-PRO Only]. 1702.8.1Uncertainty Analysis of NOx Emissions [CHEMKIN-PRO Only] . 170Chemistry Sets. 1732.9.1Hydrogen/Air. 1732.9.2Methane/Air . 1742.9.3NOx and CH4, C2H4, C2H6, C3H6, and C3H8. 1752.9.4Propane/Air. 1752.9.5Ethylene/Air Combustion and Soot Formation and Growth. 1752.9.6C2 NOx Mechanism . 178Catalytic Processes. 1813.14Table of ContentsChemical Vapor Deposition. 2074.1.1Equilibrium Analysis of Chlorosilane CVD. 2084.1.2PSR Analysis of Steady-state Thermal CVD. 2104.1.3Approximations for a Cylindrical Channel Flow . 2144.1.4Deposition in a Rotating Disk Reactor. 2194.1.5Trichlorosilane CVD in Planar Channel Flow Reactor . 223Atomic Layer Deposition (ALD). 2264.2.1Time-dependent Simulations of ALD Process. 227Plasma Etching . 2334.3.1Steady-state Chlorine Plasma . 2334.3.2Spatial Chlorine Plasma PFR with Power Profile . 2374.3.3Fluorocarbon Plasma Etching of Silicon Dioxide. 241Chemistry Sets. 2464.4.1Silicon Nitride CVD from Silicon Tetrafluoride and Ammonia . 2464.4.2Silicon Deposition from Silane. 2474.4.3Silicon Deposition from Trichlorosilane . 2474.4.4Alumina ALD. 2484.4.5Chlorine Plasma .2504.4.6Fluorocarbon Plasma with SiO2 Etch Products . 251Chemical Mechanism Analysis . 2535.1Mechanism Analyzer. 2535.1.1Background Information . 2545.1.2Reaction Mechanism for Diamond CVD. 256 2011 Reaction Design4CK-TUT-10112-1112-UG-1
Table of ContentsTutorials ManualIndex . 269CK-TUT-10112-1112-UG-15 2011 Reaction Design
CHEMKIN 2011 Reaction DesignTable of Contents6CK-TUT-10112-1112-UG-1
CHEMKINContentsList of Tables1-1Reactor Models Used in Sample Problems.202-1Reactant Mole Fractions Sum to 1.0 .252-2Relative Moles Normalized So Mole Fractions Sum to 1.0 .252-3N2 as Added Diluent .262-4N2 as Component of Oxidizer .262-5Determining Stoichiometric Products .272-6Initial Temperatures and Ignition Times .362-7Inlet velocities for pressures studied by Thomsen et al. .452-8Test Engine Specifications .982-9Composition of Initial Gas Mixture.992-10 Engine parameters of the validation case. .1032-11Natural gas composition used in the validation case. .1032-12 Zone configuration used by the multi-zone model analysis for the validation case. .1042-13 Components in Fuel and Oxidizer Streams.1332-14 Properties of the Co-flowing Jets .1363-1Excerpt of Data Representing Engine-out Test Measurements .193CK-TUT-10112-1112-UG-17 2011 Reaction Design
CHEMKIN 2011 Reaction DesignList of Tables8CK-TUT-10112-1112-UG-1
CHEMKINContentsList of Figures2-1Adiabatic Flame Temperatures—Hydrogen/Air Mixture .242-2Steady-state Gas-phase Combustion—Hydrogen/Air Temperatures .292-3Steady-state Gas-phase Combustion—Molar Conversions .302-4Autoignition for Hydrogen/Air—Temperature Profile .322-5Autoignition for Hydrogen/Air—Species Composition Profiles .322-6Autoignition for Hydrogen/Air—Sensitivity Coefficients .332-7Temperature and OH Mole Fraction Profiles as a Function of Time .362-8Ignition Based on Varying Criteria .372-9Ignition Times vs. Inverse of Temperature (Semi-log) .372-10 Burner-stabilized Flame—Experimental Gas Temperature Profile .402-11Burner-stabilized Flame—Mole Fractions .412-12 Axial gas temperature profiles predicted with and without gas radiation heat loss as compared againstexperimental temperature profile for the phii 0.6 CH4/O2/N2 flame at 14.6 atm. .462-13 Comparisons of measured and predicted NO mole fraction profiles as a function of axial distancefrom the burner surface for the phi 0.6 CH4/O2/N2 flame at 14.6 atm. .462-14 Measured and predicted NO concentrations behind the phi 0.6 CH4/O2/N2 flame versus pressure. .472-15 Predicted axial velocity profile of Flame 1 studied by Atreya et al. 13 (p. 48). The location of(velocity) stagnation plane is indicated by the blue dash-dotted line. .512-16 Predicted gas temperature profile is compared against the experimental profile for Flame 1 studied byAtreya et al. 13 (p. 48). .522-17 Comparisons of predicted and measured fuel (CH4) and oxidizer (O2) profiles for Flame 1 studied byAtreya et al. 13 (p. 48). .522-18 Comparisons of predicted and measured profiles of H2 and CO for Flame 1 studied by Atreya etCK-TUT-10112-1112-UG-19 2011 Reaction Design
CHEMKINList of Figuresal. 13 (p. 48). .532-19 Predicted and measured C2H2 and OH profiles of Flame 1 studied by Atreya et al. 13 (p. 48). TheOH peak indicates the flame front and the C2H2 peak marks the major soot growth region. .
CHEMKIN Tutorials Manual CHEMKIN Software CK-TUT-10112-1112-UG-1 December 2011. Licensing: For licensing information, please contact Reaction Design at (858) 550-1920 (USA) or licensing@ReactionDesign.com. Technical Support: Reaction Design provides an allotment of technical support to its Licensees free of charge. To request technical .
Chemkin-Pro simulations.The analysis may be as simple as comparing a set of scalar values or may require 2-D and 3-D plotting and contour capabilities. In some cases, we want to make derived calculations based on the raw Chemkin-Pro outputs. There are three types of outputs produced by th
CHEMKIN PRO For Windows users, you could either search “Chemkin” in the start menu or go to the folder “Chemkin” shown in Figure 6. Figure
Mar 13, 2012 · Step 5: Create ERN, which opens CHEMKIN-PRO – Set up to use the more detailed kinetics model within CHEMKIN-PRO Step 6: Verification – Solve the ERN within CHEMKIN-PRO (within ENERGICO) Verifies connectivity, tests convergence behavior – Visualize results in ENERGICO, to
in CHEMKIN format [22] which is composed of data to describe the reaction mechanism in detail, so obtaining an accurate CHEMKIN file is a prerequisite of a successful simulation. CHEMKIN files can be acquired from computational software, manually building from scratch, and p
Chemkin-Pro and Ansys Fluent were used to simulate methane-air combustion. Chemkin was used to run a perfectly-stirred reactor (PSR) model at various inlet temperatures, equivalence ratios, and operating pressures. Chemkin was a
The files for running these tutorials are provided when ANSYS Chemkin-Pro Reaction Workbench is in-stalled, and are located with the other Chemkin-Pro tutorial sample files at the selected installation location. Other ANSYS documentation and tutorials are available from the ANSYS Help website. 1
The Web Conference 2021 is hosting nine lecture-style tutorials and 14 hands-on tutorials, for a total of 23 tutorials. Lecture-style tutorials cover the state of the art of research, de-velopment, and applications in a specific Web-related area, and This paper is published under the Creative Commons Attribution 4.0 International (CC-BY 4.0 .
Unit-1: Introduction and Classification of algae (04L) i) Prokaryotic and Eukaryotic algae ii) Classification of algae according to F. E. Fritsch (1945), G.W. Prescott and Parker (1982)
