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ForK Tutorial ForK Tutorial Exercise 2 Creating new simulation project to estimate explosion hazard Aim: Determination of critical conditions of thermal explosion for a storage tank (drum) containing 80% solution of cumene hydroperoxide in cumene (well stirred assumption) Drum:Cylinder with R=0.2 m, H=0.8 m, V=0.1 m 3 (100 l), S=1.26 m 2 ; void volume V V =0.01 m 3 (10 l), phi=1.01 (contribution of mass heat capacity of the container is small) Product properties: =0.8 g/cm 3. Cp=2 J/g/K, sample mass = 80 kg, initial temperature – 20 o C, phi=1.01 Heat exchange:General mode, U=10 W/ m 2 /K; T env =50 o C Aim: Determination of critical conditions of thermal explosion for a storage tank (drum) containing 80% solution of cumene hydroperoxide in cumene (well stirred assumption) Drum:Cylinder with R=0.2 m, H=0.8 m, V=0.1 m 3 (100 l), S=1.26 m 2 ; void volume V V =0.01 m 3 (10 l), phi=1.01 (contribution of mass heat capacity of the container is small) Product properties: =0.8 g/cm 3. Cp=2 J/g/K, sample mass = 80 kg, initial temperature – 20 o C, phi=1.01 Heat exchange:General mode, U=10 W/ m 2 /K; T env =50 o C Click here to continue Run Scoring

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ForK Tutorial ForK Tutorial Exercise 2 Creating new simulation project to estimate explosion hazard Kinetics: Complex reaction with 2 stages in parallel: (1) A B – N-order initiation reaction; stage rate – r 1 (2) A+B 2B – autocatalytic stage; stage rate - r 2 Math model:(1): lnK 01 =20.4; n 11 =2; E 1 =102 kJ/mol; Q 1 =800 J/g (2) lnK 02 =23; n 21 =4; n 22 =3; E 2 =96 kJ/mol; Q 2 =1800 J/g Kinetics: Complex reaction with 2 stages in parallel: (1) A B – N-order initiation reaction; stage rate – r 1 (2) A+B 2B – autocatalytic stage; stage rate - r 2 Math model:(1): lnK 01 =20.4; n 11 =2; E 1 =102 kJ/mol; Q 1 =800 J/g (2) lnK 02 =23; n 21 =4; n 22 =3; E 2 =96 kJ/mol; Q 2 =1800 J/g Click here to continue

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ForK Tutorial Select Simulation mode

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ForK Tutorial Preliminary adjustment: setting appropriate units

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ForK Tutorial

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Defining the drum model Step 1. Defining general data Data that are to be assigned: 1. Response to be simulated (heat production) 2. Mass of a reagent and initial T 3. Void volume and pad gas data (in our case Pgo and Tgo are optional) 4. Mass specific heat and phi-factor 72.01 1.01

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ForK Tutorial General data are ready

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ForK Tutorial Defining the drum model Step 2. Defining Heat exchange mode Data that are to be assigned: 1. Heat exchange mode - General 2. Неat exchange Surface 3. Неat transfer coefficient 4. Environment temperature (on the “Env. Temperqature” tab) 1.26

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ForK Tutorial 50 60.1 60.0 59.9

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ForK Tutorial Defining the drum model Step 3. Defining kinetic model Data that should be assigned: 1. Model structure 2. “Elementary” models for stages 3. Kinetic parameters Creating model of two stages in parallel (the model of full autocatalysis) Stage 1 – of N-order type Stage 2 - Proto

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ForK Tutorial Data that should be assigned: 1. Model structure 2. “Elementary” models for stages 3. Kinetic parameters 1. Creating model of two stages in parallel (the model of full autocatalysis) Stage 1 – of N-order type Stage 2 - Proto

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ForK Tutorial Data that should be assigned: 1. Model structure 2. “Elementary” models for stages 3. Kinetic parameters 1. Creating model of two stages in parallel (the model of full autocatalysis) Stage 1 – of N-order type Stage 2 - Proto

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ForK Tutorial Data that should be assigned: 1. Model structure 2. “Elementary” models for stages 3. Kinetic parameters 1. Creating model of two stages in parallel (the model of full autocatalysis) Stage 1 – of N-order type Stage 2 - Proto

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ForK Tutorial Data that should be assigned: 1. Model structure 2. “Elementary” models for stages 3. Kinetic parameters Model created with the kinetic parameters for the second stage defined

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ForK Tutorial Data that should be assigned: 1. Model structure 2. “Elementary” models for stages 3. Kinetic parameters Kinetic parameters for the first stage have been defined

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ForK Tutorial Evaluating critical parameters of thermal explosion by using the “Effect of controls” option 1. Adjusting time interval for simulation

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ForK Tutorial Note that max temperature rise (overheat) at initial environment T=60 C is very small. Next step is to elevate env. temperature

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ForK Tutorial At Tenv=75 C overheat becomes much bigger. Continue to elevate Tenv till reaching explosion

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ForK Tutorial There is pronounced thermal explosion a t Tenv~77.5 C. More precise value can be obtained by varying Tenv with smaller step

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ForK Tutorial Simulation of thermal explosion in the drum

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ForK Tutorial

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Add simulated responses to be saved within the project

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ForK Tutorial

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Now the complete project can be saved into a data volume for further use The 2 st Exercise is over. Press [Esc] to close presentation. If you have ForK installed we recommend to repeat this exercise by yourself.

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