Process Synthesis and

Modeling
By:
Ahmed BHRAN, Ph.D. Chemical Engineering
 Chapter 13 –
Synthesis of a
Process Using a
Simulator and
Simulator
Troubleshooting
(Cont.)
 Information Required :
6. Selection of Output Display Option

• Several options are available:

• Report (stream and equipment information)
• T-Q diagrams (from H.E.)
• T-Composition profile in multistage
equipment
• Phase diagrams
• Etc.
 Information Required :
7. Selection of Convergence Criteria

• For equipment
requiring iterative
solutions,
convergence
criteria selection
will be available.
• Two important
criteria:
• Number of
iterations
• Tolerance
 Information Required (Input Data):
7. Selection of Convergence Criteria

• Why convergence is not attained in

some cases??
• The problem is ill posed
• Tolerance is too tight
• Number of iterations is not sufficient
 Handling Recycle Streams
• Recycle streams are very important and common in
process flowsheets
• Sometimes they are computationally difficult to
handle and might cause unconverged flowhseet
simulations
How to minimize the problems of recycle streams
calculations?
 Handling Recycle Streams
How to minimize the problems of recycle streams calculations?
 Choosing Thermodynamic Models
(1) Pure Component Properties

• Physical properties such as

density, viscosity, thermal
conductivity, and heat capacity
are generally not a serious
problem.
• Group contribution methods and
experimental data are readily
available and there should not be
a problem of obtaining accurate
data.
 Choosing Thermodynamic Models
(2) Enthalpy

• Although Cp is easily obtained, enthalpies of

phase change are usually challenging to obtain.
• Simple equations of state should not be used
when enthalpy of vaporization is an important
part.
 Choosing Thermodynamic Models
(3) Phase Equilibria
• Should be chosen with extreme care.
• Two types of phase equilibria (fugacity)
models: Equations of state and Liquid state
activity Models.
• Equations of state : P = f(V,T,xi) (both gas and
liquid)
• Activity-coefficient models can only be used to
calculate liquid state fugacity and enthalpy of
mixing.
 Choosing Thermodynamic Models
(3) Phase Equilibria

• Equations of state : recommended for simple

systems (non polar, small molecules) and in
supercritical conditions.
• Activity-coefficient models: recommended for
complex liquid mixtures. Note that binary
interaction parameters (BIP) should be
available.