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Microsoft Excel for Chemical Engineers Course

Fundamentals of Chemical Engineering

Material balance with Chemical Reaction
General mole balance Equation:

=

+

=1

Where;

: , calculated according to the following equation:

= [(

)/()]


Reaction with Recycle
The following flow diagram represents a part of methanol production process; its produced by the
reaction of synthesis gas (CO and H2) according to the following reaction:
+2
2

3


Fresh feed of 1000 Kgmol/hr containing 33% CO, 66.5% H2 and 0.5% CH4 (all in mole %) is introduced to
the reactor, this reaction is catalytic and only 40% conversion of CO is achieved. The product is then fed
to a separator where methanol is separated from the unreacted components, it was reported that the
bottom product contains 3% of CO, 2% of H2, 4% of CH4 and 96% of methanol reactor effluent.
With this low conversion, its clear that nearly half the reactants only reacted and the other half was
introduced to the separator, separated from the product. Practically in such processes the unreacted
reactants are recycled and mixed with the fresh feed to make use of them, also in such systems where
there are some inerts in the feed (like Methane) some of the recycle stream is purged before mixing with
the fresh feed to prevent accumulation of inerts in the system.
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Microsoft Excel for Chemical Engineers Course
Fundamentals of Chemical Engineering

First, the degrees of freedom table must be constructed, itll be as follows:
Mixer Reactor Flash Splitter Process Overall
No. of Variables 11 9 12 12 28 12
No. of Equations

4 4 4 4 16 4
No. of Givens 3 1 0 0 4 3
No. of Additional
Relations
0 0 4 4 8 0
DOF 4 4 4 4 0 5

Its clear that the system is solvable as the degrees of freedom of process is zero, so either a matrix is
constructed and a system of equations is solved (28 equations, i.e. square matrix 2828) and itll be so
time consuming, or the easier method unit-to-unit calculations.
But note that the solution will not be straight forward as there is no unit that has zero degrees of
freedom, so tearing technique can be applied. It should be clear first that a number of variables will be
assumed and recalculated again, the assumed variables will be determined based on the degrees of
freedom table, as the assumed variables must solve a unit and introduce new information to the next
unit and so on till the recycle stream is calculated and the assumed variables are recalculated again.
So lets assume the flow rates of the components in stream 2 (feed to the reactor), then the
sequence of solution will be as follows:

Note: We'll assume the purge stream (6) to be 10% of the Flash top product stream (4).
This assumption can be refined later after solution based on the allowable amount of the inert
(methane) in the process streams.

Now, stream 2 can be totally assumed (flow rates of all four components) then four information are
added to the reactor and then can be solved, then stream 3 is specified which will allow the solution
of the separator, which in turn will add four information (stream 7) to the mixer and as a result the
mixer can be solved and stream 2 can be recalculated. Then the calculated values are compared
with the assumed ones, if the difference is in the range of allowable error then its Ok, else the
calculated values are used as the assumed ones till the values of the assumed and the calculated
flow rates are equal (or the difference between them is nearly zero).



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Microsoft Excel for Chemical Engineers Course
Fundamentals of Chemical Engineering

To achieve this, a table must be constructed (like that constructed in the previous example) but the
only difference is that there will be two columns for the same stream 2 (assumed one) one will be
for the assumed value and the other for the calculated one. And the aim is to equalize the terms in
both columns. Note that the cells of the assumed flow rates will not contain formulas; itll contain
the assumed values, while the cells of the calculated flow rates will contain the formulas.

The formulae will be inserted in the same way as the previous example; the table will be as follows:

These formulae will result in the following flow rates:

Its now clear that the flow rates of column 2 assumed are not equal to those of column 2 calc
so if we can change the flow rates of column 2 assumed (as they contain values not formulas) so
that they are equal to column 2 calc then these flow rates are the final ones and all the other cells
will be automatically calculated.
To achieve this we can insert another column in which the square the difference between the
assumed and the calculated values is calculated, and the sum of the squares will be calculated
below, then the table will be in the form shown:



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Microsoft Excel for Chemical Engineers Course
Fundamentals of Chemical Engineering

Then well finally have the following table:

Now we can say that setting the cell J6 to the value of zero means that the difference between
the assumed and the calculated values is zero, or they are equal. The final step is to use the solver
to change the assumed values in order to set the cell J6 to the value of zero.

If you clicked on the Options button, you might edit the solver convergence in the options to reach a
high convergence:

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Microsoft Excel for Chemical Engineers Course
Fundamentals of Chemical Engineering

Finally, the solver solution will yield the following results:

Now compare the values of the cells in column 2 assum and column 2 calc. Its clear that
assumed and calculated values are the same. All flow rates now are available in the table.

Note: How to make the square (Diff) Total Cell (J6) turn automatically green upon finding a solution
as in the figure above?
This is called condition formatting. You can tell the Excel to put a certain formatting (Font color,
Background colorETC) based on the cell value.
Normally, we had this cell is a red color (to show that we have not reached a solution.
Next we select the cell and under the Home Tab; Choose:
Conditional Formatting > Highlight Cells Rules > Between


The following window will appear.

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Microsoft Excel for Chemical Engineers Course
Fundamentals of Chemical Engineering

Choose the cell to have a Green Fill with Dark Green Text when its value is between (-0.0001 and
0.0001) i.e. when the value is almost zero. Click OK!
Excel Automatic Iterations:
We can allow Excel to do us the iterations automatically instead of having to use the solver.
This will be better in case we do any changes to the data, Excel will then automatically do the
iterations without having to Rerun the solver.

To do this, you must let Excel understand that stream 2 (that we initially assumed) is actually
calculated by adding streams 1 and 7.

Go to 2 (assumed) and change the formula of cell C2 to be B2+H2, Excel will then warn you that you
have a Circular Reference meaning that stream 7 in dependent on stream 2 and now you want to
make 2 dependent on 7 (this is a closed loop). Ignore the warning for now because thats what we
want. Do this by clicking cancel in the error message (Cancelling means that you want a circular
reference to happen).



Now drag and drop the formula to cells C3, C4, and C5. It will look like the image below.

To allow Excel to do the iterations Click the
Excel Logo button (Top left of the window)
and choose Excel Options.






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Microsoft Excel for Chemical Engineers Course
Fundamentals of Chemical Engineering

In the formulas window, click on the check box Enable Iterative Calculations.
You can increase the maximum iterations to allow more iterations to reach the solution (lets make it
200).
You can also reduce the maximum change to reach a larger convergence. Make it 0.00001.

Finally, click Ok to save.
Excel will now do the iterations automatically (there is no need now for the 2 (Calc) and Square (Diff)
columns, and we dont need to use the solver.
Try to change the feed flow rate to 1500 and see how excel does the iterations automatically.

Note: When doing a flowsheet with several recycle operations (Several iteration problems) it is not
advisable to make the Excel do the iteration automatically because it will try to make them all
simultaneously and might fail to adjust them all together. It is better to do each by yourself and keep
moving between them till they are adjusted.