Computer Aided Balance

Calculations
Dr M. A. A. Shoukat Choudhury
Department off Chemical
C
Engineering
BUET, Dhaka 1000

Motivation

Degrees of Freedom
DOF = No. of variables No. of equations
DOF = 0
A Unique Solution
problem, infinitely many
DOF > 0 underspecified problem
solutions
DOF
DOF<0
0, overspecified problem
problem, probably
probably, you
made some mistake and wrote more equations
than that you are entitled to. However, in some
other areas, you may find DOF>0 where there is
no unique solution

DOF (cont
(contd)
d)
DOF signifies the no. of variables that
should be independently specified to
problem completely.
p
y These
define the p
externally specified variables are called
design variables
Once design variables are specified, the
other variables can be calculated from the
relations/equations,
l ti
/
ti
which
hi h are called
ll d state
t t
variables.

10 1a - Single Process Unit

10.1a
n1 kg
k O2
40 oC
n2 kg
k O2
n3 kg N2
25 oC

Mixer
n4 kg O2
n5 kg
g N2
50 oC
Q, kJ

6 variables (n1 n5,

n5 Q)
- 3 relations ( 2 MB, 1 EB)
DOF = 3

Example 10.1-1
10.1 1
A liquid mixture of n-hexane (HX) and n-heptane
((HP)) at a high
g p
pressure is abruptly
p y exposed
p
to a
lower pressure. A portion of the mixture evaporates,
yielding a vapor mixture relatively rich in hexane
(more volatile) and a residual liquid mixture relatively
rich in heptane. The two product streams are in
equilibrium
q
at temperature
p
T and p
pressure P;; their
compositions are related by Raoults Law. Perform
DOF analysis. Specify variables so that you get a
1) straight-forward
t i ht f
d solution
l ti
2) trial-error solution
3) impossible solution

Example 10.1-1 (contd)

Example 10.1-1 (contd)

10 variables - n1, n2, n3, x1, x2, x3, T, P, p*HX , p*HP

2
2
2
6

material Balance
Raoults Law
Antoine Equation
Equations
q

DOF = 4

x2 P = x3 p*HX
(1 - x2 ) P = (1 - x3 ) p*HP

1. Straight-Forward Solution:
Specify Design Variables - n1, x1, x3, T
- Since T is known
known, p*HX and p*HP can be
calculated from Antoine Equation
- Calculate x2 and P can be calculated from
Raoults Law
- Calculate
C l l t n2 and
d n3 from
f
componentt
balance

1. Straight-Forward Solution (contd):

2. Trial and Error Solution

3. Impossible Solution - n1, n2, n3 and T

10.1b Multiple Unit Process

Ap
process that contains two or more interconnected units
has fewer degrees of freedom than the sum of the
degrees of freedom of the individual units
Steps:
1. Draw and completely label the flow-chart
2. Determine the local degrees of freedom for each
process unit,
it mixing
i i point
i t and
d stream
t
splitting
litti points
i t
3. Calculate number of tie variables
4. Determine the overall degrees of freedom. This is
equal to the sum of all local dofs minus number of tie
variables.

Example of Multiple unit Process

Example 10.1-2 DOF Analysis of a Multiple-Unit Process

Methanol may be produced from carbon monoxide and hydrogen in the
reaction
CO+2H2CH3OH
Th fresh
The
f h feed,
f d which
hi h contains
i CO andd H2 in
i stoichiometric
i hi
i proportion,
i
enters the process at a rate of 2.2 m3/s at 250C and 6.0 MPa and combines
adiabatically with a recycle stream. The combined stream is heated to 2500C
and fed to the reactor. The reactor effluent emerges at the same temperature
and is cooled to 00C at P= 6.0 MPa, partially condensing the methanol
product. The gas leaving the condenser is saturated with methanol: 1% is
taken off for process monitoring purposes and the remainder is recycled. An
overall CO conversion of 98% is achieved. The ratio of H2 to CO is 2 mol
H2/1 mol CO everywhere in the process system. Ideal gas behavior may be
assumed.
Carry out a degree-of-freedom
degree of freedom analysis for this process and show that
the given information is sufficient to allow the calculation of the component
flow rates for all streams, the required heat duties for all process units, and
the temperature of combined feed stream to the reactor per heater

Example 10.1-2 (contd)

 Purge point:
2 variables (n3, n6)
0 balance

2 dof
Overall Process DOF:

12 ( Sum of Local DOF)

11 tie variables
1 additional relation
0

Two Approaches of Computer Aided Simulation

Sequential Modular
- break-down flow chart in terms of modules
- write the algorithm/subroutine for the module
- use the modules as needed to solve the whole problem
sequentially
- Commercial softwares: ASPEN Plus, HYSIS, CHEMCAD, ICAS,
Design II

Equation Based
- Equations of all units are collected and solved simultaneously
- simultaneous solution of a large number of equations (some of
them may be nonlinear) can be cumbersome and time consuming
- powerful equation solving commercial packages Maple, Matlab,
Mathcad, E-Z solve
Recently, a combination of the above two approaches are also being used.

A Problem from Final Exam of Feb, 2009

The following two reactions occur in an ethylene oxide
manufacturing process:
2 C2H4 + O2 = 2 C2H4O
C2H4 + 3 O2 = 2 CO2 + 2 H2O
A stream containing equimolar amounts of ethylene and oxygen is
joined by a recycle stream containing pure ethylene, and the
combined stream is fed to the reactor. The reactor effluent goes to a
multiple unit separation process that has three outlet streams
streams. The
first stream, which is sold, is pure ethylene oxide; and the second,
which is discarded, contains all the carbon dioxide, oxygen, water
and 5% of the unreacted ethylene leaving the reactor; and the third
stream which is the recycle stream
stream,
stream, contains the remaining
unreacted ethylene. Perform a degrees of freedom analysis for the
process and specify the design variables that must be known to
solve the problem completely.