ChE 101 - Chemical Reaction Engineering

Winter 2016
Homework #1
Due 12 Jan 2016 at 5 pm to Kevin Yangs mailbox in Spalding

Read Schmidt, Chapters 1 and 2

NOTE: Please list all of your assumptions and cite any external sources used when
solving each problem.
1. Computational Problem of the Week: Every week, we will assign one problem
designed to increase your exposure to numerical methods, improve your algorithmic
thinking, and get you familiar with MATLAB.

Computational Problem 1
Batch Reactor Economics and Introduction to MATLAB

In industry, one must always consider various tradeoffs and optimize under a set of
constraints. In this problem we will focus upon the effect of temperature on conversion
as well as determining rate constants and activation energies from data. The reaction in
question is an irreversible, bimolecular, liquid-phase reaction which will take place in a
batch reactor:

A + B D
(a) Write out expressions for CA (t), CB (t), and CD (t), in terms of general initial con-
centrations CA0 ,CB0 , and CD0 . Additionally, find the limit of CA(t) as CA0 CB0 .
(Hint: This limit should match expression 2.129 in Schmidt.)
(b) A colleague has run a series of experiments in order to assist you in determining
the rate constant and activation energy. Each experiment took place in a batch
reactor with the following initial conditions: CA,0 = 6 M, CB,0 = 4 M, CD,0 = 0
M. Using the data below, obtain estimates for k300 (rate constant at 300 K, k305,
and Ea (activation energy, cal/mol). Note that CD,300 refers to the concentration
of species D in a batch reactor at 300 K. (Hint: the MATLAB function nlinfit will
be very useful.)
Time (min) CD,300 (M) CD,305 (M)
5 2.637 2.962
10 3.334 3.573
15 3.645 3.793
20 3.798 3.900
25 3.890 3.927
30 3.940 3.954
35 3.960 3.992
40 3.991 3.992
 (c) In operation, the company plans to use initial conditions of CA,0 = 5 M, CB,0 = 5
M, CD,0 = 0 M. Due to time constraints, the planned residence time for the batch
reactor will only be = 1 min. As the chemical engineer in charge of the reactor,
the only factor you can tweak will be the temperature of the batch reactor, which
must be in the range of 310 - 370 K. Assume that the volume of the reactor is 60 L
and that reactants will not be able to be extracted from the final solution. Species
D can be sold for a price of $1.67/mol. Unfortunately, it is very expensive to heat
this reactor and the cost is given by:
 
T 300 K
heating cost = $85 exp
50 K
Determine the optimal temperature at which to run this process given that you
are solely balancing the price species D can be sold for and the cost of heating the
reactor.
(d) In an irreversible reaction in a batch reactor, increasing the temperature increases
conversion because the rate constant increases. However, the situation is more
complex in a reversible reaction. What are the effects of changing temperature in
a reversible reaction taking place in a batch reactor, and how might this affect an
engineers decision to use a specific temperature?

2. Schmidt 1.8. You do not need to calculate cash flow in part c.

3. Schmidt 2.6. For parts b and c, assume that the reaction proceeds to 99% conversion.

4. The reversible gas-phase decomposition of nitrogen tetroxide to nitrogen dioxide,

N2 O4 )*
2 NO2

is to be carried out at constant temperature. The feed consists of pure nitrogen tetroxide
at 340 K and 2 atm. The concentration equilibrium constant Kc at 340 K is 0.1 mol/L.
Calculate the equilibrium conversion of N2 O4 in a constant volume batch reactor.

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