kinetics & SRM Engine Suite An application for simulating engines, chemical reactors and developing kinetic mechanisms User Manual v9.4.1, Build 01 December 1, 2017 CMCL < > Innovations Support If you encounter any difficulties using the kinetics & SRM Engine Suite, or have any questions regarding current or future features, please contact the CMCL support team using the details below. Telephone Support Hours 9:00 to 17:00 Monday - Friday (GMT) Postal address CMCL Innovations Sheraton House Castle Park Cambridge CB3 0AX United Kingdom. Tel: + 44 (0)1223 37 00 30 Fax: + 44 (0)1223 37 00 40 Email: [email protected] Website: http://www.cmclinnovations.com Contents I Getting started1 1 Set up2 1.1 Minimum requirements and prerequisites............3 1.1.1 Java installation.....................3 Check whether Java is installed............3 Install and configure Java................4 1.1.2 Multiprocessor support (MPI)..............8 Installing MPI......................8 Testing MPI.......................8 1.2 Installation............................ 10 1.2.1 OS firewall settings................... 10 1.2.2 Memory requirements.................. 10 1.2.3 Un-installation...................... 11 1.3 Software license set-up..................... 12 1.3.1 Installing a USB licence dongle............. 13 1.3.2 Using a local USB licence dongle........... 13 1.3.3 Using a network USB licence dongle.......... 13 Configuring the client machine............. 13 Configuring the server machine............ 14 1.3.4 Swapping a USB licence dongle............ 15 User Manual v9.4.1, Build 01 iii c 2017 CMCL Innovations CONTENTS 1.3.5 Generating a diagnostic file for a USB licence dongle. 15 1.3.6 Updating a USB licence dongle............ 16 1.4 Importing older projects..................... 19 1.5 Contacting CMCL........................ 19 2 Using kinetics & SRM Engine Suite 20 2.1 First time set-up......................... 21 2.2 Creating a project........................ 22 2.3 Project structure......................... 23 2.3.1 Parent Cases...................... 23 2.3.2 Child Cases and Analysis Tools............ 24 2.4 Using the Project Window.................... 25 2.4.1 Import External Data.................. 26 2.4.2 Import, Export & View Mechanisms.......... 26 Importing Mechanisms................. 26 Exporting Mechanisms................. 28 Using a Mechanism for Simulations.......... 28 Viewing Mechanisms.................. 28 Thermodynamics & Reaction Energetics....... 33 Activity Logs....................... 34 2.4.3 Injection map interpolation............... 34 Injection rate shape map input requirements..... 37 Interpolation details................... 40 2.4.4 Adding a Simulation................... 40 2.4.5 Simulation Controls................... 42 2.4.6 Live Results....................... 44 2.4.7 Parent Case Settings.................. 46 2.5 Simulation Inputs.........................CMCL < > 47 2.5.1 General SettingsInnovations.................... 48 2.5.2 Output Settings..................... 49 c 2017 CMCL Innovations iv User Manual v9.4.1, Build 01 CONTENTS 2.5.3 Geometry........................ 51 2.5.4 Initial Mixture...................... 53 Compositions...................... 53 EGR........................... 54 Particle Ensemble.................... 56 2.5.5 Direct Injection..................... 56 2.5.6 Heat Transfer...................... 59 2.5.7 Turbulent Mixing..................... 59 2.5.8 Boundary Layer Zones................. 60 2.5.9 Breathing........................ 64 2.5.10 Spark Ignition...................... 64 2.5.11 Engine Performance.................. 64 2.5.12 Emissions........................ 65 2.5.13 Nanoparticles...................... 66 2.5.14 Reactor Networks.................... 67 2.6 Simulation Analysis Tools.................... 71 2.6.1 Child Cases....................... 71 2.6.2 Sensitivity Analyses................... 74 Visualising Sensitivity Data............... 75 2.6.3 Design of Experiments................. 77 Running an experiment................. 78 Visualising Experiment Data.............. 78 2.7 Post Processing......................... 81 2.7.1 Data Visualisations................... 81 Importing External Data................. 81 Two-dimensional plots................. 82 Plotting multiple cases................. 86 Three-dimensionalCMCL plots................< > 87 2.7.2 Particle AnimationsInnovations................... 89 2.7.3 Flux Analysis...................... 90 User Manual v9.4.1, Build 01 v c 2017 CMCL Innovations CONTENTS 2.7.4 Mechanism Reduction................. 91 3 Tutorials 97 3.1 Tutorial 1 (H2-Air CV Closed Homog).............. 98 3.1.1 Opening the tutorial................... 98 3.1.2 Mechanism....................... 98 3.1.3 Simulation set-up.................... 101 3.1.4 Running the tutorial................... 102 3.1.5 Visualising the results.................. 103 3.1.6 Sensitivity analysis................... 104 3.2 Tutorial 2 (Propane-Air CP Closed Homog)........... 107 3.2.1 Opening the tutorial................... 107 3.2.2 Mechanism....................... 107 3.2.3 Simulation set-up.................... 108 3.2.4 Running the tutorial................... 109 3.2.5 Visualising the results.................. 109 3.2.6 Post-processing..................... 111 3.3 Tutorial 3 (Methane-Air CV PSR Homog)............ 113 3.3.1 Opening the tutorial................... 113 3.3.2 Mechanism....................... 113 3.3.3 Simulation set-up.................... 114 3.3.4 Running the tutorial................... 116 3.4 Tutorial 4 (Methane-Air CV PSR Inhomog)........... 117 3.4.1 Mechanism....................... 117 3.4.2 Simulation set-up.................... 117 3.4.3 Running the tutorial................... 119 3.4.4 Post-processing..................... 119 3.4.5 Resolving the simulation:CMCL Number< > of particles..... 119 3.5 Tutorial 5 (H2-Air PFRInnovations Homog)................. 122 3.5.1 Mechanism....................... 122 c 2017 CMCL Innovations vi User Manual v9.4.1, Build 01 CONTENTS 3.5.2 Simulation set-up.................... 122 3.5.3 Post-processing: General................ 123 3.6 Tutorial 6 (Engine HCCI)..................... 125 3.6.1 Mechanism....................... 125 3.6.2 Using internal mechanisms............... 125 3.6.3 Simulation set-up.................... 126 3.6.4 Running the tutorial................... 126 3.6.5 Post-processing..................... 127 3.6.6 Post-processing: Mean value data........... 127 3.6.7 Influence of number of particles............ 127 3.7 Tutorial 7 (Engine - DI HCCI).................. 131 3.7.1 Mechanism....................... 131 3.7.2 Simulation set-up.................... 131 3.7.3 Running the simulation................. 131 3.7.4 Post-processing..................... 132 3.8 Tutorial 8 (Engine - SI)...................... 135 3.8.1 Mechanism....................... 135 3.8.2 Simulation set-up.................... 135 3.8.3 Post-processing..................... 136 3.9 Tutorial 9 (Engine - Turbocharged)............... 138 3.9.1 Mechanism....................... 138 3.9.2 Simulation set-up.................... 138 3.9.3 Post-processing..................... 139 4 Example projects & applications 141 4.1 Reactor examples........................ 142 4.1.1 Constant Volume Reactor, Homogeneous....... 142 4.1.2 Constant PressureCMCL Reactor,< > Homogeneous...... 142 4.1.3 Constant VolumeInnovations Reactor, Heterogeneous...... 142 4.1.4 Constant Pressure Reactor, Heterogeneous...... 142 User Manual v9.4.1, Build 01 vii c 2017 CMCL Innovations CONTENTS 4.1.5 Constant Volume PSR, Homogeneous......... 143 4.1.6 Constant Pressure PSR, Homogeneous........ 143 4.1.7 Constant Volume PaSR, Heterogeneous........ 143 4.1.8 Constant Pressure PaSR, Heterogeneous....... 143 4.1.9 Constant Pressure PFR, Homogeneous........ 144 4.1.10 Constant Pressure PFR, Heterogeneous....... 144 4.1.11 Constant Volume Adiabatic, Homogeneous...... 144 4.1.12 Constant Pressure Adiabatic, Homogeneous..... 144 4.1.13 Cetane Number Reactor................ 144 4.1.14 Turbulent Mixing Reactor................ 145 4.1.15 Equilibrium Reactor................... 145 4.1.16 Fischer-Tropsch reactions on a Co/γ-Al2O3 catalyst.. 145 4.1.17 Plasma reactor producing ZnO particles........ 146 4.1.18 Hot wall reactor producing Si particles......... 146 4.2 Engine examples......................... 146 4.2.1 CFR IC engine - SI fuel testing............. 146 4.2.2 4 cylinder 2.0 litre SI engine operating on 95 RON gasoline......................... 147 4.2.3 6 cylinder 3.0 litre SI high-performance IC engine... 147 4.2.4 4 cylinder 2.0 litre DISI IC engine with ethanol fuelling 147 4.2.5 4 cylinder 2.0 litre SI IC engine with hydrogen fuelling 148 4.2.6 8 cylinder 40.0 litre HD IC engine with natural gas fuelling148 4.2.7 4 cylinder 2.0 litre diesel engine with multiple direct injections........................ 149 4.2.8 4 cylinder 2.0 litre diesel engine with injection profile. 149 4.2.9 6 cylinder 2.0 litre diesel IC engine load-speed map. 149 4.2.10 8 cylinder 125.0 litre dual fuel IC engine........ 150 4.2.11 4 cylinder 2.3 litreCMCL diesel IC< engine> with gas exchange 150 4.2.12 HCCI IC engineInnovations with Population Balance Soot Model. 151 4.2.13 DISI IC engine with Population Balance Soot Model. 151 c 2017 CMCL Innovations viii User Manual v9.4.1, Build 01 CONTENTS 4.2.14 Standard SRM Engine................. 151 4.2.15 4 cylinder 2.3 litre diesel CIDI IC engine........ 151 4.2.16 CIDI Engine....................... 152 4.2.17 DISI Engine....................... 152 4.2.18 Dual Fuel DI Pilot Ignition