2. 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

3. 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

4. ForK Tutorial Select Simulation mode

5. ForK Tutorial Preliminary adjustment: setting appropriate units

6. ForK Tutorial

7. 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

8. ForK Tutorial General data are ready

9. 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

10. ForK Tutorial 50 60.1 60.0 59.9

11. 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

12. 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

13. 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

14. 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

15. 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

16. 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

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

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

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

20. 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

21. ForK Tutorial Simulation of thermal explosion in the drum

22. ForK Tutorial

25. Add simulated responses to be saved within the project

26. ForK Tutorial

28. 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.