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CHAPTER 3: MATHEMATICAL ANALYSIS OF MATERIAL BALANCE EQUATIONS

AND PROCESS FLOW SHEETS


IMPORTANT WORDS
Material balance equations: accumulation= input – output + generation – consumption
Extent of reaction: a positive number that tells the rate at which a reaction occurs
Linear equations: equations in which all variables are to the first power.
Linear model: a mathematical model of a process
Fractional split: the moles of substance in an exit stream over the moles in the input
Fractional conversion: the moles consumed over the moles input
Process topology: the relationships between process units, with direction

STUDY QUESTIONS
3.1 INTRODUCTION

3.2 THE MATERIAL BALANCE EQUATION – AGAIN


Q. Define a system.
A system is three-dimensional: It has a well-defined boundary, or surface area, which
encloses a volume. Material entering and leaving crosses this boundary.

Q. What does a dot over a stream variable represent?


It represents a flow rate- either mass or moles over time.

Q. What is R*i?
The mass reaction rate.

Q. What is r*i?
The molar reaction rate.

Q. What is 𝝃̇?
𝑟𝑖
The extent of reaction. It is equivalent to .
𝑣𝑖

Q. When are the following conserved?


mass: in non-nuclear reactions
moles: only if the reaction produces the same number of moles it consumes.

Q. What does it mean for a process to be steady state?


There is no accumulation in the system (moles or mass).

Q. How do you get from mass balance to mole balance?


Convert all mass flow rates into molar flow rates by the compounds molar mass. Divide
out the molar mass.
Q. Write a general mass material balance.

Q. Write a general molar material balance.

3.3 LINEAR EQUATIONS AND CHEMICAL REACTIONS (OPTIONAL SECTION)

Q. What are linear equations?


Equations in which each variable is raised only to the first power.

Q. What does it mean for equations to be linearly independent?


No equations is a combination of two others, scaled.

Q. How are systems of linear equations solved?


Using substitution and elimination or matrices.

Q. What are three requirements of a system of equations in matrix notation in order for the
system to have one unique solution?
The coefficient matrix must be square.
The coefficient matrix must be non-singular.
The solution column vector must be nonhomogeneous, e.g. not all zero components.

Q. Describe how to use matrices to balance chemical reactions.


1. List the elements involved vertically (these correspond to rows)
2. Choose one of the reactants or products to serve as a basis.
- Set its stoichiometric coefficient to ±1, based on reactant/product
3. List the chemical composition of all other compounds except the basis compound in a
column in the matrix, in order, remembering zeros.
- This matrix will have H rows (for H elements) and I-1 columns (for I compounds)
4. List the unknown stoichiometric coefficients in vector x with I-1 entries.
5. List the chemical composition of the basis in the b vector.
6. Solve using Gaussian elimination, a calculator, or another program.

Q. Describe how to use matrices for generation/consumption analysis.


1. List compounds vertically. Write matrix A of the stoichiometric coefficients in columns
that correspond to each reaction.
2. Scan the rows of A and eliminate any with a single entry.
3. If there is one fewer column than row, go to step 4. If not, eliminate rows
corresponding to compounds that are acceptable byproducts or cheap raw materials.
4. Chose a reaction to serve as the basis. Let b be the opposite of this column.
5. Check that there is now a square A multiplied by an x made of reaction coefficients
equal to a basis b. Solve for x.
Q. Describe how to find linearly independent chemical equations for a set of given
compounds.
1. Write a H x I matrix, H rows for each element and I columns for each compound. Each
entry is the number of atoms of H in compound I.
2. Reduce the matrix to rref.
3. Eliminate any rows that are all zeros. The number of independent element balance
equations you can write is the number of nonzero rows.
4. Generate a new matrix:
i. Erase the “identity matrix”
ii. Multiply remaining entries by -1
iii. Create a new identity matrix on the bottom of the remaining matrix.
iv. Write the former column headers for compounds as row headers (left to right
becomes top to bottom).
v. The number of independent chemical equations is the number of columns
with two or more nonzero entries. The stoichiometric coefficients of these
columns correspond to a set of linearly independent chemical reactions.

Q. When is the above method particularly useful?


For combustion reactions, e.g. when there are reactions with many compounds, many
reactions, and few elements.

3.4 LINEAR MODELS OF PROCESS FLOW SHEETS (OPTIONAL SECTION)

Q. What is a linear model of a process flow sheet?


A mathematical representation of the process.

Q. How are linear models developed?


Write a system of linear equations based on material balances and system performance
specifications. These equations are solved so that the output stream variables are on the left
and all others are on the right. These equations can then be written in matrix form.

Q. What types of process flows are and are not amenable to linear modeling?
Unsteady state are not amenable. Sometimes, reactor and separator models are also no
amenable. In general, batch and steady state processes are amenable and simplified with linear
models.

Q. Describe, generally, what mixers do.


Mixers take several input streams and combine them into one output stream.

Q. Describe how to set up a linear model of a mixer.


Write a material balance equation for each component. Solve for the outlet stream
variables. Write this in matrix form. A is the identity matrix, x is a column matrix of outlet
streams, and b is a matrix of the summed inlet streams.
Q. Describe what splitters do in general.
Splitters take one input stream and divide it into two or more output streams of
identical composition.

Q. Define fractional split.


The moles of a component in an outlet stream divided by the total moles of that
component in. Fractional split must be the same for all components in a stream (necessary for
identical composition).
𝑚𝑜𝑙𝑒𝑠 𝑜𝑓 𝑖 𝑙𝑒𝑎𝑣𝑖𝑛𝑔 𝑖𝑛 𝑠𝑡𝑟𝑒𝑎𝑚 𝑗 𝑛̇ 𝑖𝑗
𝑓𝑆𝑗 = =
𝑚𝑜𝑙𝑒𝑠 𝑜𝑓 𝑖 𝑓𝑒𝑑 𝑡𝑜 𝑡ℎ𝑒 𝑠𝑝𝑙𝑖𝑡𝑡𝑒𝑟 𝑛̇ 𝑖,𝑖𝑛

Q. Write a general linear equation describing splitter performance.


𝑛̇ 𝑖𝑗 = 𝑓𝑆𝑗 𝑛̇ 𝑖 ,𝑖𝑛

Q. How many linearly independent equations can be written describing splitter performance?
C x (S-1), for C components and S streams. The S-1 comes from the constraint that all
fractional splits must sum to one.

Q. Describe how to set up a linear model of a splitter.


Write C material balance equations and C x (S-1) splitter performance equations. Solve
these so that the outlet streams are all on the left side. Write a (C x S) square matrix A, leaving
it empty. Fill in x with the outlet stream variables. Fill in B with the inlet streams, and then the
fractional splits. Fill in the matrix using the written equations.

Q. Define fractional conversion.


Fractional conversion is the fraction of the reactant feed that gets consumed by a given
reaction.
− ∑ 𝑎𝑙𝑙 𝑘 𝑣𝑖𝑘 𝜉𝑘̇
𝑚𝑜𝑙𝑒𝑠 𝑜𝑓 𝑖 𝑐𝑜𝑛𝑠𝑢𝑚𝑒𝑑 𝑏𝑦 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛𝑠
𝑓𝐶𝑖 = =
𝑚𝑜𝑙𝑒𝑠 𝑜𝑓 𝑖 𝑓𝑒𝑑 𝑡𝑜 𝑟𝑒𝑎𝑐𝑡𝑜𝑟 𝑛̇ 𝑖,𝑖𝑛

Q. Write a linear equation describing reactor performance.


𝑓𝐶𝑖 𝑛̇ 𝑖 ,𝑖𝑛 = − ∑ 𝑣𝑖𝑘 𝜉𝑘̇
𝑎𝑙𝑙 𝑘
𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛𝑠

Q. What are acceptable values for fractional conversion?


Between zero and one, inclusive.

Q. What is the maximum number of independent fractional conversions?


The number of reactions.
Q. Describe how to set up a linear model of a reactor.
Write a (C+R) square matrix A.
In the column vector x, list first all output reactants, then all output products, then all
output nonreactive compounds. Below this, list the extent of reaction for each reaction.
In the column vector b, list the corresponding inputs to the above. Then, write the
fractional conversions multiplied by the reactant flow in.
In the upper left of A, create a C square identity matrix. Below this, fill in all zeros. to the
right of the identity matrix, fill in the negative stoichiometric coefficients of each component
(pay attention to the order in x) for each reaction (each reaction is a column). Below this, list
the negative stoichiometric coefficients of reactants only (paying attention to the reactions
used in the fractional splits in column b).

Q. What do negative extents of reactions mean?


The reaction proceeds in the opposite direction.

Q. Describe what a separator does in general.


A separator takes one input stream and cut it into multiple output streams of different
compositions.

Q. Define fractional recovery.


Fractional recovery is the number of moles of a component in a stream divided by the
total moles of that component into the separator.
𝑚𝑜𝑙𝑒𝑠 𝑜𝑓 𝑖 𝑙𝑒𝑎𝑣𝑖𝑛𝑔 𝑖𝑛 𝑠𝑡𝑟𝑒𝑎𝑚 𝑗 𝑛̇ 𝑖𝑗,𝑜𝑢𝑡
𝑓𝑅𝑖𝑗 = =
𝑚𝑜𝑙𝑒𝑠 𝑜𝑓 𝑖 𝑓𝑒𝑑 𝑡𝑜 𝑠𝑒𝑝𝑎𝑟𝑎𝑡𝑜𝑟 𝑛̇ 𝑖 ,𝑖𝑛

Q. Write a linear separator performance equation.


𝑛̇ 𝑖𝑗,𝑜𝑢𝑡 = 𝑓𝑅𝑖𝑗 𝑛̇ 𝑖,𝑖𝑛

Q. What is the difference between a fractional split and fractional recovery?


Fractional recoveries are not the same for each component in a stream.

Q. How many linearly independent fractional recoveries can be written for a separator?
C x (S-1) for C components and S streams. The sum of the fractional recoveries for a
component across all streams must be 1.

Q. Describe how to set up a linear model of a separator.


Write C material balance equations and C x (S-1) fractional recoveries. Write a (C x S)
square coefficient matrix. In the column vector x, list all the components in each stream, for all
streams. In the column vector b, list all components in, then the fractional recoveries for stream
1 through S-1, multiplied by the flows in.
Fill in A with and S quantity of C square identity matrices at the top. Under the right
most identity matrix, fill in all zeros. To the left of this, create another identity matrix.
Q. What is topology?
The way that process units are connected together, and the direction of flow.

Q. Compare diverging trees, converging trees, and loops. How are each of these approached?
Diverging tree- starts at one point and branches out. Solved most easily beginning to end.
Converging tree- many units converge to one unit. Solved most easily end to beginning, or by
arbitrarily specifying input flows and then scaling everything accordingly at the end.
Loops: flows move backward and forward between units. Set up linear models for each units as
usual, then walk through to relate an inlet stream to a looping stream.

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