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34 views5 pagesDominic Integrate Process Simulation
Integrate Process Simulation
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Process Simulation
Integrate
Process Simulation
and Process Synthesis
The design of a new process using
Dominic CHWAN YEE FOO
UNiveRSsIT! TexNoLoG! MALAYSIA
ZaiNuDDIN ABDUL MANAN.
Universiti TexNoLoG! MaLavsiA
‘Murusan Setvan
WinSim, INC.
‘MICHAEL LYNN McGuIRE
Wining, INC.
analysis, Process synthesis is the overall development of
process flowshect by combining individual steps
{equipment and operating conditions) into an optimal arange-
‘ment, Process analysis breaks down the flowsheett evaluate
‘the performance of each individual element as well as how the
overll process would perform, typically by a process simulator.
Process analysis is often peribmed afte the synthesis task
thas been completed, The major disadvantage of this approach
is that if the flowshect is found to be infeasible during the
analysis stage, the synthesis task must be repeated before the
next analysis step can take place. This rework can be avoided
if the flowsheet is synthesized with the use of a process syn-
thesis model and simulation tool
‘This article shows how these tools can be used hand-in-
hhand to generate a reasonably good process flowshect. This is
particularly useful for evaluating a new process path or gener-
ating altematives for new process development
T: design of a chemical process involves synthesis and
‘Table 1. Hierarchical approach to process design (1 2).
‘Batch vs. continuous
Input-output structure ofthe fowsheet
Recycle structure ofthe lowshoct
General structure of the separation system
Vapor recovery system
Liguid recovery systern
5. Heat exchanger network.
computer simulations to analyze a
process flowsheet based on the onion
model can save time, effort
and, ultimately, money.
1s synthesis models
‘Two important process synthesis models are the hierar
cal approach outlined in Table 1 (1, 2) and the “onion model”
illustrated in Figure 1 (3,
‘The first attempt at combining process synthesis and analy
sis during the development of a new process employed the
bicrarchical approach to synthesizing a hydrodealkylation
1m Figure 1. The onion model of process design (4, 5).
oe 2S Process Simulation
process in an equation-based process simulator (5). The main
‘drawback of this approach is that equation-based process sim-
tlators often require much time to write the software code
before the simulation can be performed, Modular-based
process simulators provide an effective means of handling the
‘process simulation tasks.
‘The onion model is an alternative way to present the hier
atchieal approach to process design, Process design bogins at
the center ofthe onion, with the reactor, and proceeds out=
‘ward. The reactor design influences the separation and recycle
structures (the second layer ofthe onion), which are designed
next. The reactor, recycle and separator structures dictate the
overall heat-recovery requirements, so the heat-reeovery net-
‘work design comes next. Finally, the process utility systems
are designed to provide additional heating and cooling
‘requirements that cannot be satstied through heat recovery.
‘This model emphasizes the sequential and hierarchical nature
of process flowsheet synthesis.
However, the onion model of process synthesis roquires
the use of a process analysis tool as well, Synthesis decisions
made at each layer of the onion model may require a detailed
analysis — and this is the role ofa process simulator
‘Simulation is performed at each individual layer after new
units are added or new decisions are made. This ensures that a
feasible process flowsheet (in terms of mass and energy bal-
‘ances, operating conditions, etc) is developed at each layer of
the onion. Optimization may also be performed on each
newly added unit to identify the optimum design variables
(hardware optimization) as well as its operating conditions
(parametric optimization).
‘The heart of the process — the reactor
Synthesis of new process flowsheet should start atthe
heart of the chemical process, i, the reactor system. This is
‘where raw materials are converted into valuable products
‘When synthesizing and modeling a reactor system, the
process designer must consider the following question:
‘+ What is the right reactor model (continuous stirred-
tank reactor, plug-flow reactor, etc.), and what are its
‘operating, conditions (isothermal, adiabatic, constant outlet
temperature, vacuum, ete.)?
+ How should the product conversion and yield be
determined?
‘Ts a catalyst needed in the reactor system modeling?
Answers to the first two questions ean be found in the
literature for a wide variety of reactions. When multiple sets
of operating conditions exist, process simulators can serve
asa tool for comparing the viable options. Simulation pro-
vvides more information than the available literature ia terms
of heating or cooling requirements, operating conditions,
and so on.
28 cee
Catalyst modeling ean usually be omitted from reactor
modeling, provided mass and energy balances are the only
of the simulation. However, ifa catalyst used in the
process involves a phase change, including it in the analysis
‘will result in a more complete analysis ofthe reactor system's
heating requizements,
Layer 2 ~ sep:
Aller the reactor system synthesis and modeling is finished,
the focus shits to the second layer ofthe onion modal Products
and ty byproducts formed in the reactor need fo be sepaaced
from unconverted reactant for further purification, while the
unconverted raw material recycled back tothe reactor.
Separation system. Separation systems can be broully
classified as liquid or vapor separations, When a reactor
effluent contains a mixture of liquid and vapor, a phase sepa-
rator such asa flash column is normally used to separate the
phases before they enter into their respective separation sys-
tems (Figure 2).
Ifa flash column with two degrees of fccdom is
«employed, the designer must specify wo process variables for
the modeling. For simplicity, temperature and pressure (or
pressute drop) are frequently used
‘Vapor separation systems include condensers, lsh tanks,
absorbers, adsrbers, and gas separation membranes. These
unit operations are normally used! to purify @ vapor recycle
stream before it re-enters the process. A purge stream is
lays employed to avoid undesired contaminant build-up
Liquid separation systems include dstilation (including
extractive distillation), solvent extraction, sipping, iltation
(including membrane separation), centrifugation, and so on
‘Tre selection ofthe appropriate Separation process has been
liscussed extensively in design textbooks (e.g, 2, 6,7) and
will not be covered here. Because disillaton is so widely usod,
distillation column modeling will be discussed in detail here.
ration and recycle
1 Figure 2. The overall separation scheme consists of vapor,
liquid and fash separations (7, 2, Specifications required for the modeling of a distilla-
tion column typically include:
+ mumber of theoretical trays. A good initial estimate can
often be obtained using short-cut methods such as the
Fenske equation (2) or a simplified separation model avail-
able in a simulator.
* column top and bottom temperarures. Estimates obtained
from short-cut modeling will often Icad to faster convergence
‘during column simulation.
+ column pressure. Biter the top or bottom column pres-
‘sure is normally set by the column designer, ora column pres-
sure drop is specified based on the colurmn top pressure.
+ feed tray location(s). Feed tray locations are selected
based on such considerations as energy conservation (both
feed stream and feed tray have the same remperature) and
required product purity (a higher feed tray location might
affect the top product stream composition), among others
+ estimated prochict lowrates. Some simulators require an
estimate ofthe top and bottom proxluctflowrates for the ini-
tialization ofthe colurnn convergence calculations. (This value
‘willbe different from the desired product Nowrate specified as
the convergence criterion during the simulation.)
“Most column modeling for non-complex mixture separa-
sions will converge without much difficulty. Occasionally, col
umn modeling falls to converge. The following steps can be
taken to aid the convergence of a column:
1. Evaluate thermodynamic choices, especially K-values.
2. Generate initial guesses using a short-cut method.
3. Look for unachievable and impossible specifications (for
example, reboller duty that vaporizes the entire feed, product
specifications that violate the column material balance, tc).
4, Simplify choices for heat and material balance specitica-
tions. Avoid complex approaches that set specifications (eg.
component recoveries, reflux ratios, and reboler ratios) for the
1p and bottom streams that might be in conflict with each other.
Recyele system, Recycling is the tricky part of flowsheet
‘modeling. A good stat (for beginners) in modeling a reeycle
loop is to use the concept of a “tear stream’ (8)
‘As shown in Figure 3, the recycle stream after unit F is
considered as two separate tear streams, R, and R,, After unit
‘Aand B are solved, the simulation moves to unit C. Some ini
tial guesses forthe tear stream R, are made so the simulation
‘can proceed to units D, E and F. After unit F converges, the
resulting flowrate of stream R, is compared to the initial guess
for R,. Ifthe values agree to within a specified tolerance, i is
likely thatthe simulation model has converged. The calculated
value of R; is then used in place of R, in unit C and the simu-
lation is rerun.
Iftear streams R, and R, do not agree to within the spoci-
fied tolerance, the intial guess for R, is revised and the sinula-
tion is rerun (without connecting the reeyele stream to unit C).
py, a Resyee Steam
Recycie Stream
rE
PSS
Unit Operation
in Sinton
1m Figure 3, The tear tearm concept is used in racyle simulation (8)
Previous CEP anticles (2,10) provided some good sugges-
tions to ad the recycle simulation. Here are a few more:
+ Maintaining produet specification remains the highest pi-
ofity of the process
+ Take note of the changes infeed temperature and pressure.
+ Beware ofthe accumulation of unwanted pollutants inthe
process loop. purge stream is important to ensure that the
recycle system does not nap unwanted material
‘An additional tip to spood up the recycling loap conver-
gence isto increase the convergence tolerance at the intial
Stage of the resycling simulation. When the flowsheet has
converged a this larger tolerance, the convergence folerance is
then reduced. Ths will enable the flowsheet to converge faster
than if tght convergence tolerance is speified atthe initial
stage. One can also explore various optimization options with-
in he reeycle system associated with the reaction and separa-
tion systems ofthe process (4.
Layer 3 —~ the heat exchange network
‘The process heating and cooling loads are determined after
the process structure within the two inner layers ofthe onion
model (ie, the reactor, and separation and recycle sysiems)
has been finalized. 18 now time to desig and model the heat
exchange nowork (HEN). This is usually dane using the well
CoH
‘Afler the reator simulation has converged, the synthesis and
analysis tak focuses onthe separation and recycle systems. A
flash column is added to the reactor eluent o separate the
unconverted raw materials fom the desired product. A pressure
crop of 2 psi i introduced, while the operating temperature is
‘maintained che same a that of the reacior. The more-volatile
compounds (ethylene, Fbutan, and othe impurities) ae
flashed to the top product steam together with a small portion
ofthe heavier prodt, moctane, while the remaining n-octane
leaves at the bottom. An addtional separation unit is needed 10
recover the r-octane proguct fom the top steam.
Distillation i then aed tothe flash column's top product
stream to recover n-octane, The short-cut design method deter-
‘nines that this column has 10 theoretical trays and operates at
15 psia. The remaining noctane component is recovered a the
colurm bottom: while the volatile components leave fom the
column top, Since the n-octane Separation involves both the
flash and disilation mods, parametec optimization is per
formed to determine te best combination of operating parame-
ters in these models for optimal n-octane recovery.
‘The unconverted raw material leaving atthe distillation top
stream is now pure enough forreeycle. A purge stream is
added before the sieam is recompressed, reeated and sent
back to the reactor, The tear stream concept i utilized to facil.
‘tate convergence of the recycle stream. Figure 4 isa pretimi-
nary process flowsheet based on the synthesis and simulation
coraducted this fr. Next, the design of the heat exchange network and utility
system will be handled simultaneously. Siteam enthalpy data
needed forthe analysis is extracted from the converged flow-
sheet in Figure 4. After the HEN is designed using process
integration techniques, the simulation is re-run to verify the
‘overall mass and energy balances forthe heat-integrated flow
