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Assignment04 PSL Updated3

The document outlines a process simulation lab course (CH-5530) scheduled from January to May 2025, focusing on various chemical engineering problems involving ODEs and DAEs. It includes detailed instructions for simulating an absorption tray tower, a modified Robertson problem, and a fixed bed reactor with external mass transfer, specifying the necessary equations, parameters, and MATLAB functions to be used. Data for each problem is provided, along with assumptions and expected output variables for analysis.

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Amrendra yadav
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5 views5 pages

Assignment04 PSL Updated3

The document outlines a process simulation lab course (CH-5530) scheduled from January to May 2025, focusing on various chemical engineering problems involving ODEs and DAEs. It includes detailed instructions for simulating an absorption tray tower, a modified Robertson problem, and a fixed bed reactor with external mass transfer, specifying the necessary equations, parameters, and MATLAB functions to be used. Data for each problem is provided, along with assumptions and expected output variables for analysis.

Uploaded by

Amrendra yadav
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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CH-5530: Process Simulation Lab

Jan – May 2025

ODEs and DAE

1. Absorption tray tower


Refer the below figure for schematic of counter current absorption tower. Here x and y
represent the mole fraction of solute in liquid and vapor phases respectively. Assume that
molar liquid and gas flow rates L and G are approximately constant along the length of the
tower.

The material balances along each tray can be given by *,


𝑑𝑥𝑖
𝐻 = 𝐺(𝑦𝑖−1 − 𝑦𝑖 ) + 𝐿(𝑥𝑖+1 − 𝑥𝑖 )
𝑑𝑡
At each tray equilibrium can be assumed
𝑦𝑖 ≈ 𝑎 𝑥𝑖
Note that the gas holdup can be neglected and the liquid holdup is given by H. Assume
initially that the mole fraction is 0 in all the trays. This problem requires you to
 Create a function named absorption(t,X,N,pars) where N is the number of stages. You
can use for loop to code the material balances.
 Solve the dynamic system of ODEs using ode45 with tspan = [0,5] hr for 3 stages. Plot
the mole % vs time from all the trays. Store the exit liquid mole fraction in a column
vector named xExit_3 and exit vapor mole fraction as yExit_3.
 Repeat for N = 10 stages. Save the corresponding results as xExit_10 ,yExit_10.

Data: 𝐺 = 15𝑘𝑚𝑜𝑙/ℎ𝑟 ; 𝐿 = 40 𝑘𝑚𝑜𝑙/ℎ𝑟; 𝐻 = 10 𝑘𝑚𝑜𝑙 ;𝑎 = 2.5;


𝑦𝑓 = 0.02; 𝑥𝑓 = 0

* Seborg, Dale E., et al. Process dynamics and control. John Wiley & Sons, 2016.

CH-5530: Process Simulation Lab


CH-5530: Process Simulation Lab
Jan – May 2025

2. Modified Robertson Problem


As discussed in the class, we will use ode15s to simulate the following modified
problem from my NPTEL MATLAB course. Please go to
https://nptel.ac.in/courses/103106118 and click on “Bonus (Advanced) Lectures on DAEs”
after Week-10. Consider the following DAE:
𝑥1′ = 𝐷(1 − 𝑥1 ) − 𝛼𝑥1 + 𝛽𝑥1 𝑥2
𝑥2′ = −𝐷𝑥2 + 𝛼𝑥1 − 𝛽𝑥1 𝑥2 − 𝛾𝑥22
0 = 1 − (𝑥1 + 𝑥2 + 𝑥3 )
The parameter values 𝛼, 𝛽, 𝛾 may be considered similar to the video lecture, and an
appropriate value of dilution rate may be assumed. In the MATLAB grader, these values
will be provided as a parameter structure (par.alpha, par.beta, par.gamma,
par.D). Consider the initial condition as x0 = [1; 0; 0] and solve the DAE for the
specified tSpan.
𝛼 = 0.5; 𝛽 = 2.5; 𝛾 = 5; 𝐷 = 0.2 tSpan=[0, 2 , 5 ,10]

 Write a MATLAB script that uses ode15s and calculates the xSol at the specified time
points, using the parameters given in the structure par.

3. Fixed Bed Reactor with external mass transfer


Consider the Reactions
2 C𝐻3 C𝐻2 OH → 𝐶2 𝐻5 O𝐶2 𝐻5 + 𝐻2 O (i)

𝐶2 𝐻5 O𝐶2 𝐻5 → 2𝐶𝐻2 = C𝐻2 + 𝐻2 O (ii)

The gas-solid parallel catalytic reaction is carried out in a Packed Bed Reactor. As you can
see, there are four species in that reaction and you should write four material balances for
the four species as
𝑑𝐹𝑖
= 𝑅𝑖 (1) − (4)
𝑑𝑉
where 𝑅𝑖 = ∑𝑗 νij 𝑟𝑗 ; νij is the stoichiometric coefficient of ith species in jth reaction ;
i = ethanol, DEE (Diethyl Ether), water, ethylene .
𝐸1
𝑟1 = 𝑘10 exp (− ) 𝑝𝑛1
𝑅𝑇 𝑒𝑡ℎ𝑎𝑛𝑜𝑙,𝑠
𝐸2 𝑛2
𝑟2 = 𝑘20 exp (− ) 𝑝𝐷𝐸𝐸,𝑠
𝑅𝑇

CH-5530: Process Simulation Lab


CH-5530: Process Simulation Lab
Jan – May 2025
Note that 𝑝𝑖,𝑏 = 𝑦𝑖 𝑃 , 𝑦𝑖 = 𝐹𝑖 /∑𝐹𝑖 .
The rate expressions are to be written in terms of partial pressure [Pa] at the surface of
catalyst. The method of finding 𝑝𝑖,𝑠 is explained in equations (7), (8)
Then pressure drop should not be neglected here because the particles are tightly packed.
Here Ergun Equation is assumed to govern the Pressure drop and is given below.

𝑑𝑃 1 (1 − 𝜖)2 𝜇𝑈 1 − 𝜖 𝜌𝑈 2
= − 2 (150 + 1.75 ) (5)
𝑑𝑉 π𝐷 /4 𝜖 3 𝜙𝑠2 𝐷𝑝2 𝜖 3 𝜙𝑠 𝐷𝑝

1 𝐹𝑡𝑜𝑡𝑎𝑙 𝑅𝑇 𝑃𝑀𝑎𝑣𝑔
where 𝑈 = 𝜋𝐷2 /4 . ; 𝜌= ; 𝑀𝑎𝑣𝑔 = ∑𝑛𝑖=1 𝑦𝑖 𝑀𝑖
𝑃 𝑅𝑇

But you should also be aware that the first reaction is exothermic and whereas the second
reaction is endothermic so Energy balance has to be also solved, and is given by
𝑑𝑇 ∑𝑗 (−Δ𝐻𝑅𝑗 ) 𝑟𝑗
= (6)
𝑑𝑉 ∑𝑖 𝐹𝑖 𝐶𝑝𝑖
Partial pressure at surface of catalyst can be calculated by balancing reaction rate and
external mass transfer (bulk to surface mass transfer) which is given below
𝐾𝑔 𝑎𝑣 (𝑝𝑒𝑡ℎ𝑎𝑛𝑜𝑙,𝑏 − 𝑝𝑒𝑡ℎ𝑎𝑛𝑜𝑙,𝑠 ) + 𝑅𝑒𝑡ℎ𝑎𝑛𝑜𝑙 = 0 (7)

𝐾𝑔 𝑎𝑣 (𝑝𝐷𝐸𝐸,𝑏 − 𝑝𝐷𝐸𝐸,𝑠 ) + 𝑅𝐷𝐸𝐸 = 0 (8)


Equations (1) - (8) (DAE system) are to be solved using Mass Matrix in ode15s of
MATLAB.

Data:
Details about the packed bed
Diameter of column, 𝐷 = 1 𝑚; Length of the reactor, 𝐿 = 1 𝑚; bed porosity , 𝜖 = 0.35;
particle diameter , 𝑑 = 5 𝑚𝑚; sphericity , 𝜙 = 1;

Details about the reactions


Pre exponential factors in Arrhenius equation of both reactions 𝑘10 = 150; 𝑘20 = 100;
[units of 𝑘10 and 𝑘20 are adjusted such that rate units will be 𝑚𝑜𝑙/(𝑚3 . 𝑠)]
Activation energy of first reaction 𝐸1 = 45000 𝐽/𝑚𝑜𝑙; Activation energy of second
reaction 𝐸2 = 40000 𝐽/𝑚𝑜𝑙
Order of first reaction 𝑛1 = 0.75; Order of first reaction 𝑛2 = 0.6;

CH-5530: Process Simulation Lab


CH-5530: Process Simulation Lab
Jan – May 2025
Heat of reaction of 1st reaction , Δ𝐻𝑅1 = −25.1 kJ/mol; Heat of reaction of 2nd reaction
Δ𝐻𝑅2 = 114.9 kJ/mol

Details about operating conditions


Ethanol inlet, 𝐹𝑒𝑡ℎ𝑎𝑛𝑜𝑙,𝑖𝑛 = 25 𝑚𝑜𝑙/𝑠; DEE inlet , 𝐹𝐷𝐸𝐸,𝑖𝑛 = 5 𝑚𝑜𝑙/𝑠; Water inlet
, 𝐹𝑤𝑎𝑡𝑒𝑟,𝑖𝑛 = 5 𝑚𝑜𝑙/𝑠 ; Ethylene inlet , 𝐹𝑒𝑡ℎ𝑦𝑙𝑒𝑛𝑒,𝑖𝑛 = 5 𝑚𝑜𝑙/𝑠
Pressure inlet, 𝑃𝑖𝑛 = 200000 𝑃𝑎 (2 𝑏𝑎𝑟)
Temperature inlet , 𝑇𝑖𝑛 = 473.15 𝐾 (200 °𝐶)

Details about external mass transfer


𝐾𝑔 𝑎𝑣 = 1 × 10−3 [𝑚𝑜𝑙/(𝑚3 𝑠 𝑃𝑎)] for both ethanol and DEE

Other details
𝑀𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟 𝑤𝑒𝑖𝑔ℎ𝑡 𝑜𝑓 𝑒𝑡ℎ𝑎𝑛𝑜𝑙 = 46 𝑘𝑔/𝑘𝑚𝑜𝑙
𝑀𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟 𝑤𝑒𝑖𝑔ℎ𝑡 𝑜𝑓 𝐷𝐸𝐸 = 74 𝑘𝑔/𝑘𝑚𝑜𝑙
𝑀𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟 𝑤𝑒𝑖𝑔ℎ𝑡 𝑜𝑓 𝑤𝑎𝑡𝑒𝑟 = 18 𝑘𝑔/𝑘𝑚𝑜𝑙
𝑀𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟 𝑤𝑒𝑖𝑔ℎ𝑡 𝑜𝑓 𝑒𝑡ℎ𝑦𝑙𝑒𝑛𝑒 = 28 𝑘𝑔/𝑘𝑚𝑜𝑙
C𝑝𝑒𝑡ℎ𝑎𝑛𝑜𝑙 = 90.97 𝑘𝐽/(𝑘𝑚𝑜𝑙. 𝐾), 𝐶𝑝𝐷𝐸𝐸 = 159.08; 𝑘𝐽/(𝑘𝑚𝑜𝑙. 𝐾), 𝐶𝑝𝑤𝑎𝑡𝑒𝑟 = 34.84 𝑘𝐽/
(𝑘𝑚𝑜𝑙. 𝐾), 𝐶𝑝𝑒𝑡ℎ𝑦𝑙𝑒𝑛𝑒 = 59.221; 𝑘𝐽/(𝑘𝑚𝑜𝑙. 𝐾)
𝑉𝑖𝑠𝑐𝑜𝑠𝑖𝑡𝑦 𝑜𝑓 𝑡ℎ𝑒 𝑚𝑖𝑥𝑡𝑢𝑟𝑒 , 𝜇 = 1.38 × 10−5 𝑃𝑎. 𝑠

Assumptions in the model


Internal Mass transfer is neglected; Radial variation of temperature is neglected; Mass
transfer coefficient is assumed same for both the species DEE and Ethanol, the fluid
properties are not a function of temperature, Local thermal equilibrium is assumed between
the solid (catalyst) and fluid phases.

Please note that all the equations are being solved Volume as independent variable for
plotting purpose convert volume into axial length (z)
Output to be stored in variables mentioned below (for Grader test cases)
T_profile : Temperature values along z (𝑖𝑛 °𝐶)
P_profile : Pressure values along z (in bar)
ethanol_molar_flowrate : Molar flow rate of ethanol along z (in mol/s)

CH-5530: Process Simulation Lab


CH-5530: Process Simulation Lab
Jan – May 2025
DEE_molar_flowrate : Molar flow rate of DEE along z (in mol/s)
water_molar_flowrate : Molar flow rate of water along z (in mol/s)
ethylene_molar_flowrate : Molar flow rate of ethylene along z (in mol/s)
ethanol_surface_pressure: ethanol partial surface pressure values along z (in bar)
DEE_surface_pressure: DEE partial surface pressure values along z (in bar)
Conversion :Conversion Profile of ethanol based on inlet molar flow rate (𝑋 = 1 −
(𝐹𝑒𝑡ℎ𝑎𝑛𝑜𝑙 /𝐹𝑒𝑡ℎ𝑎𝑛𝑜𝑙,𝑖𝑛 ) (as a column vector)

Put initial conditions for the final two expressions in mass matrix in the order of inlet
pressure. Plot all the variables in different figures (You can equivalently use subplot
function of MATLAB if required)

CH-5530: Process Simulation Lab

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