ChE 344, Reaction Engineering and Design Name: ​_

Winter 2019, Homework 5 Study Partners : __________________________

Turn in by ​5pm​ on ​2019-02-22 ​__________________________

Please work through all problems by yourself after any discussion with classmates and the
teaching team. When making any graphs, label all axes (quantity and units, e.g. “volume (L)”).

How to use the homework to prepare for midterm 2: From now on, you will often need to use
an ODE solver to complete the homework, but I will not ask you to use an ODE solver on an
exam. That does mean that I do not think that being able to use an ODE solver is an important
skill (I do believe this); rather, the logistics of using computers on exams are problematic. To
test the CRE aspect of your ability to use an ODE solver on an exam, I would ask you to be able
to set up and indicate all the equations you would need to enter into your solver. I encourage
you to practice doing that on this assignment. Box all the equations you plan on entering into the
computer (I have done this on the solutions to this assignment, which will be posted). The
computer will indicate (show an error) if you are missing anything. This will be great practice for
midterm 2. Depending on whether or not different equations were combined, students may have
differing number of equations to enter into the solver. As long and the number of equations
equals the number of variables (perfectly specified problem), the computer will be able to solve
it. Similarly, when we grade an exam, we will check that you specified all the equations and data
needed for a solver, agnostic to the number of equations boxed.

Problem 1:​ ​P5-24 (p. 215): 20 points.

Note: ​When using Polymath or another program to help you solve HW problems, provide both your input
equations and output requested below, either by hand-copying, taking screenshots, or printing them.
Provide properly labeled graphs to receive full credit. (As stated before HW1: you are welcome to use
your preferred numerical solver (Dr. Mayes prefers to use python with the numpy & scipy libraries). For
helping students in office hours, we will assume everyone will use Polymath, which is the program that
takes the least initial effort to learn.)

P5-24​B Ethyl acetate is an extensively used solvent and can be formed by the vapor-phase
esterification of acetic acid and ethanol.

The reaction was studied using a microporous resin as a catalyst in a ​packed-bed

microreactor​ [​Ind. Eng. Chem. Res.,​ 26(2), 198(1987)]. The reaction is first-order in
ethanol and pseudo-zero-order in acetic acid, with rate coefficient of 1.3 L/kg​cat​-min at
223˚C. The total volumetric feed rate is 25 L/min and is equimolar in acetic acid and
ethanol. The initial pressure is 10 atm, the temperature is 223˚C, and the pressure-drop
parameter, α, equals 0.01 kg​–1​.

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 (a) Calculate the maximum weight of catalyst that one could use and maintain an exit
pressure above 1 atm.
(b) Determine the catalyst weight necessary to achieve 90% conversion.
(c) If you had forgotten to include the pressure drop in your part (b) calculation, how
would your answer change? (​Hints:​ repeat the steps you followed in (b), but set α =
0. Only ignore pressure drop for this part; it should be included for parts (d) and (e)
below.)
(d) Write a program (in Polymath or another numerical solver; see note above) to plot
X,​ ​p​ = ​P/​ ​P0​ ,​ and ​f​ = ​υ/​ ​υ​0​ as a function of catalyst weight in the packed-bed reactor.
The range of catalyst amount on the x-axis should range from 0 to your part (a)
answer. How do changes in ​p​ and f​ ​ affect X?
(e) What is the ratio of catalyst needed to achieve the last 5% conversion (that is, to
progress from 85% to 90%) to the amount necessary to achieve the first 5%
conversion (from 0% to 5%) in the reactor? ​Hint​: You can use the results from part
(d) to answer this part.

Problem 2:​ ​P6-1​B​d,i (p. 249): 4 points. Example 6-3: Isothermal Semibatch Reactor with a
Second-Order Reaction. Wolfram ​ (Computer Simulations and experiments)

The solution to this example depends on multiple parameters, including ​C​B0​ (= ​C​B,in​ in notation
Dr. Mayes uses in class), ​ν​0 ​(= ​νin​ ​ in notation Dr. Mayes uses in class), ​k,​ and ​V0​ ​. For each of
these four variables:
a) Write the physical quantity the symbol represents (​e.g.​ ​r​ stands for reaction rate)
b) Predict what would happen to the graph of time vs. conversion from this example if
the variable were doubled compared to the base case (with all other variables at
their base case; doubling only one parameter value at a time)

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 c) Check your prediction. Note if the behavior is as predicted, or, if not, what actually
happened.
Hint​: For this problem, you can write your own program (in Polymath, python, Matlab, or anything else) to
test how the plot changes, or use code that Professor Fogler posted on his website. For the problems
labeled “Computer Simulations and Experiments,” (such as this one), the associated code can be found in
the section for the related chapter under “Living Example Problems”. In this case, that is chapter 6,
http://umich.edu/~elements/5e/06chap/live.html​. You may find the example code on these pages useful
not just for specific Living Example problems, but also for examples on how to use solve other problems
in the chapter. This problem is prefaced with “Wolfram,” which means that Prof. Fogler suggests using the
code under the “​Wolfram CDF Code” heading (here, ​LEP-6-3.cdf​, as this related to example 6-3).
These code under this heading can be loaded with the Wolfram CDF player, which can be downloaded
for free (link on link on Prof. Fogler’s website; direct link is: ​http://www.wolfram.com/cdf-player/​). It
requires no programming to change values to test the effects on the plot.

Problem 3: P6-11 (p. 253): 24 points. ​Pure butanol is to be fed into a semibatch reactor
containing pure ethyl acetate to produce butyl acetate and ethanol, via the following
liquid-phase elementary reaction:

The reaction is carried out isothermally at 300 K. At this temperature, the equilibrium constant
(​K​C)​ is 1.08 and the rate constant (​k​) is 9×10​-5​ L/mol·s. Initially, there is 200 L of ethyl acetate in
the reactor, with concentration 7.72 mol/L. Butanol is fed at a volumetric rate of 0.05 L/s with
concentration 10.93 mol/L.
(a) Plot the equilibrium conversion of ethyl acetate as a function of time, from t(0) = 0
to t(f) = 2000 s. Describe whether X​eq​ remains constant, increases, or decreases
with time, and why.
(b) Plot each of the following quantities as a function of time. Describe if the values
remain constant, increase, or decrease with time, and why.
(i) conversion of ethyl acetate (X)
(ii) the rate of reaction (r)
(iii) the concentration of butanol (C​B​)
Note: ​If the y-axis scales are similar, you may show some or all of these curves on the same
plot. Otherwise, report them as separate plots. You are encouraged to show X(t) and your
part (a) curve (X​eq​(t)) on the same plot. If you do so, make it clear for the graders that the
plot has solutions to both part (a) and part (b) together.
(c) Rework part (b), assuming that ethanol evaporates (reactive distillation) as soon as
it forms. ​Note:​ In this book, Prof. Fogler describes this part as a graduate level
question. Do not let that intimidate you. You are a Michigan student, not an Ohio
State student.
(d) Use Polymath or some other ODE solver to learn the sensitivity of conversion to
various parameters. Report whether conversion is positively, negatively, or not
correlated with each of the following three parameters, and which seem to have the
strongest correlation. If you aren’t sure “correlation” means, I suggest you take
ChE 431 with Prof. Tadd. Until you can do that, you can ask your favorite source of
information/definitions.

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 (i) the molar flow rate of butanol into the semibatch reactor (F​B_in​)
(ii) the initial moles of ethyl acetate in the reactor (N​A0​)
(iii) the volumetric flow rate into the reactor (v​0​)

Problem 4: 12 Points: Water-gas shift reactor with pressure drop.

Let’s once again consider the water-gas shift (WGS) reaction discussed in ICP 9:

CO + H​2​O ​⇌​ H​2​ + CO​2

This reaction can be assumed to be elementary as written. All species will be gases at all times
at the reactor conditions of interest: isothermal operation at 425°C with a feed inlet pressure of
20 atm (absolute). A membrane reactor is used, and only hydrogen can permeate through the
membrane:

The feed consists of 4.75 mol/s CO, 4.25 mol/s H​2​O, 0.5 mol/s H​2​, and 0.1 mol/s CO​2​.
At the stated reaction conditions,​ ​k = 0.003​ mol/(kg​cat​-s-atm​2​)​ and K​P​ = 0.04. The pressure drop
parameter ɑ is 0.01 kg​cat​-1​. The mass transfer coefficient for H​2​ through the membrane is 8.0
L/s-kg​cat (FYI,
​ this is k’​c​ = k​c​ / ⍴​B ;​ we did the conversion for you!).
a) What conversion can be reached if there are 50 kg​cat​ loaded into the reactor? What if
100 kg​cat​ are used? Show the graph of conversion of CO​**​ versus catalyst weight for
both scenarios (50 and 100 kg​cat​), with the pressure ratio as a function of catalyst weight
shown on the same plot, as well as the volumetric flow ratio ​f​ = 𝜈/𝜈​0​. Also calculate the
overall yield of H​2​ with respect to CO consumed for both catalyst loadings.
b) Repeat part (a) using ɑ = 0.

** If you noticed that CO is not the limiting reactant, you are correct! However, you can still
calculate the conversion of any species, whether or not it is the limiting reactant. When you are
solving using conversion as the basis of solution, you ​must​ use the limiting reactant as the
basis​ of solution, but even then, you can still calculate the conversion of any reactant species.
For the WGS reaction, industrially, it is run with an excess of CO. However, the conversion of
CO is the important variable, as CO is the valuable reactant to be converted to H​2​, the valuable
product.