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Model, Software for Calculation of AIT and Its Validation

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Model, Software for Calculation of AIT and Its Validation Programme “Energy, Environment and Sustainable Development” Project SAFEKINEX: SAFe and Efficient hydrocarbon oxidation processes by KINetics and Explosion eXpertise Contract No. EVG1-CT-2002-00072 Model, software for calculation of AIT and its validation Deliverable No. 18 M.A. Silakova, V. Smetanyuk, H.J. Pasman Delft University of Technology April 2006 SAFEKINEX - Deliverable 33 - Report on experiments needed for kinetic model development (high pressure) page 3 (59) Table of Contents: 1 Introduction ....................................................................................................................................... 5 2 Approximate model of heat losses in AIT tests ............................................................................... 5 2.1 Basics......................................................................................................................................................... 5 2.2 Influences on natural convection ............................................................................................................. 7 2.3 Heat production in low temperature oxidation ...................................................................................... 10 3 Numerical modelling of cooling of heated gas............................................................................... 12 3.1 Heat loss from an inert gas to a vessel wall............................................................................................ 12 3.2 The numerical model .............................................................................................................................. 13 3.3 Calculation results with a heated inert gas ............................................................................................ 14 4 Time duration to gas self-ignition, IDT ......................................................................................... 18 4.1 Low temperature part ( ≤≤≤ 700K) with n-butane as fuel........................................................................... 18 4.2 Higher temperature part (> 700 K)......................................................................................................... 23 4.3 The effect of mixture composition .......................................................................................................... 29 4.4 The small chain hydrocarbons C 1-C3 ..................................................................................................... 30 4.5 Simulations with strongly reduced mechanisms .................................................................................... 35 4.6 Alternative kinetic mechanisms and simulation software ..................................................................... 37 5 Characterisation of the conditions of natural convection enabling ignition .............................. 39 5.1 Basic gas-dynamic flow patterns ............................................................................................................ 39 5.2 Convection Effect on Induction Delay Time.......................................................................................... 41 5.3 Critical conditions for thermal explosion in a compressible gas........................................................... 42 6 Conclusions....................................................................................................................................... 44 7 References......................................................................................................................................... 45 Appendix I. Excel sheet to calculate heat transfer coefficient and adiabatic induction time ........... 47 Appendix II. Brief descriptions of the four current software packages for calculating ignition processes and laminar flame. .................................................................................................................. 49 CHEMKIN 4.0.2 .................................................................................................................................................... 49 COSILAB 2.0.2 ...................................................................................................................................................... 49 CANTERA ............................................................................................................................................................. 50 Chemical Workbench (CWB)................................................................................................................................ 50 References:............................................................................................................................................................. 51 Appendix III. Brief characterization of FLUENT CFD software....................................................... 53 Appendix IV. A Tentative Modeling Study of the Effect of Wall Reactions on Oxidation Phenomena................................................................................................................................................ 55 SAFEKINEX - Deliverable 33 - Report on experiments needed for kinetic model development (high pressure) page 4 (59) SAFEKINEX – Deliverable No. 18 - Model, software for calculation of AIT and its validation page 5 (59) 1 Introduction Safety of hydrocarbon oxidation processes for cases in which no external heat source is present, result from avoidance of run-away reactions in the process mixture leading to self- ignition. So, given ambient conditions of temperature and pressure and given a mixture in a certain section of the process equipment the first property to be established is the self-ignition or auto-ignition temperature (AIT) for that particular system. Then the question follows of how long does it take to reach the point of self ignition, that is how long is the ignition delay time (IDT), and finally whether an incipient flame can propagate and what pressure can be generated. The last of these determines the extent of product contamination and damage to equipment, which has been the subject of other deliverables in the project. Self-ignition temperatures play in general an important role in classifying the hazard of a mixture with a view on the EU ATEX Directives to control gas explosion safety. As described in Deliverable No. 5 [1] standardised test procedures exist and limited data are available, but this extends practically not to elevated conditions. For self-ignition the pressure reached has been proven to be important, as shown in Deliverables Nos. 5 and 33 [1, 2]. As described in other Deliverables of the SAFEKINEX project e.g. No. 30 [3], two acceleration mechanisms of reaction in a mixture of hydrocarbons and oxygen (or air) exist: a thermal explosion mechanism in which an increasing reaction temperature results from the exothermic reaction itself, and a radical chain branching mechanism in which the radical concentration increases exponentially. Both mechanisms play a part of varying importance in the low temperature hydrocarbon oxidation and occur, in particular, with higher alkanes and alkenes. Smaller molecules such as methane and ethylene show slow oxidation reactions but the formation and accumulation of peroxides, which at a certain stage acts as a source of reactive hydroxyl radicals (·OH), does not occur as readily as in n-butane, for example. A surge of these radicals induces cool flames. Given the right conditions the temperature (and pressure) increased by a cool flame may induce a run-away to explosion in the mixture. This phenomenon is called two-stage and, sometimes, multi-stage ignition. This deliverable will develop a model for auto-ignition as far as is possible at present. To this end (i) literature will be reviewed to obtain insight in the complexities involved, (ii) the heat transfer of a given reacting mixture to a containing wall will be analysed, (iii) the detailed kinetic models developed in the SAFEKINEX project will be briefly reviewed, (iv) the software available in the market to simulate a detailed kinetic reaction scheme will be described and (v) advice will be offered on how best to perform a simulation. The report is concluded by some calculated examples. 2 Approximate model of heat losses in AIT tests 2.1 Basics Following Ten Holder [9] and Pekalski [4], the Appendix of Deliverables No. 29 and the Addendum A of Deliverable No. 33 [5, 6] give a preliminary basis to provide simple models for the heat losses obtained in the self-ignition tests, where the main content was focussed on experiments to measure the heat losses under a variety of conditions. Heat loss from a gas at relatively small temperature difference with a confining wall will at some motion of the gas mainly be by convection. When modelling, in the first place a distinction has to be made between steady flowing mixture as is mostly the case in process equipment and an initially quiescent gas as usually prevails in laboratory equipment. In the case of steady flow in a pipe one can distinguish a heat exchanging surface area per unit of length of pipe, A, a temperature of the bulk of the flow as a function of location, T(x) , the wall temperature at a certain location, Tw(x) , and hence a driving force temperature difference SAFEKINEX – Deliverable No. 18 - Model, software for calculation of AIT and its validation page 6 (59) T(x)-Tw(x) . Depending on flow conditions such as turbulence, boundary layer properties etc, one can then estimate a heat transfer coefficient,
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