Computer Aided Balance

Calculations

Dr M. A. A. Shoukat Choudhury
Department of Chemical Engineering
BUET, Dhaka – 1000
 Degrees of Freedom
• DOF = No. of variables – No. of equations
• DOF = 0 A Unique Solution
• DOF < 0 underspecified problem, infinitely many
solutions
• DOF>0, overspecified problem, 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 signifies the no. of variables that
should be independently specified to
define the problem completely. These
externally specified variables are called
design variables
• Once design variables are specified, the
other variables can be calculated from the
relations/equations, which are called state
variables.
10.1a - Single Process Unit
n1 kg O2
40 oC Mixer
n4 kg O2
n5 kg N2
n2 kg O2 50 oC
n3 kg N2
Q, kJ
25 oC

6 variables (n 1 – n5, Q)
- 3 relations ( 2 MB, 1 EB)
DOF = 3
 Example 10.1-1
A liquid mixture of n-hexane (HX) and n-heptane
(HP) at a high pressure is abruptly exposed 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 at temperature T and pressure P; their
compositions are related by Raoult’s Law. Perform
DOF analysis. Specify variables so that you get a
1) straight-forward solution
2) trial-error solution
3) impossible solution
10.1b Multiple Unit Process
A 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, mixing point and stream splitting points
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 10.1-2 DOF Analysis of a Multiple-Unit Process
Methanol may be produced from carbon monoxide and hydrogen in the
reaction
CO+2H2→CH3 OH
The fresh feed, which contains CO and H2 in stoichiometric proportion, 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 2500 C
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 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.
 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. 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, 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.