4.5.

SIMULATION OF UNIT OPERATIONS 173

Modeling Real Reactors

Industrial reactors are usually more complex than the simple simulator library models.
Real reactors usually involve multiple phases and have strong mass transfer, heat
transfer, and mixing effects. The residence time distributions of real reactors can be
determined by tracer studies and seldom exactly match the simple CSTR or PFR models.
Sometimes a combination of library models can be used to model the reaction
system. For example, a conversion reactor can be used to establish the conversion of
main feeds, followed by an equilibrium reactor that establishes an equilibrium distri-
bution among specified products. Similarly, reactors with complex mixing patterns
can be modeled as networks of CSTR and PFR models, as described in Section 1.9.10
and illustrated in Figure 1.19.
When a combination of library models is used to simulate a reactor, it is a good idea
to group these models in a subflowsheet. The subflowsheet can be given a suitable
label such as ‘‘reactor’’ that indicates that all the unit operations it contains are
modeling a single piece of real equipment. This makes it less likely that someone
else using the model will misinterpret it as containing additional distinct operations.
Detailed models of commercial reactors are usually written as user models. These
are described in Section 4.6.

Example 4.1
When heavy oils are cracked in a catalytic or thermal cracking process, lighter
hydrocarbon compounds are formed. Most cracking processes on heavy oil feeds
form products with carbon numbers ranging from 2 to greater than 20. How does the
equilibrium distribution of hydrocarbon compounds with five carbons (C5 com-
pounds) change as the temperature of the cracking process is increased at 200 kPa?
Solution
This problem was solved using UniSim Design.
The problem asks for an equilibrium distribution, so the model should contain
either a Gibbs reactor or an equilibrium reactor.
A quick glance at the component list in UniSim Design shows that there are
22 hydrocarbon species with five carbons. To model the equilibrium among these
species, we also need to include hydrogen to allow for the formation of alkenes,
dienes, and alkynes. Although it would be possible to enter 21 reactions and use
an equilibrium reactor, it is clearly easier to use a Gibbs reactor for this analysis.
Figure 4.5 shows the Gibbs reactor model.
To specify the feed, we must enter the temperature, pressure, flow rate, and com-
position. The temperature, pressure, and flow rate are entered in the stream editor
window, as illustrated in Figure 4.6. The feed composition can be entered as 100% of
any of the C5 paraffin species, for example, normal pentane. The results from a Gibbs
reactor would be the same if 100% isopentane were entered. It should be noted,
however, that if a mixture of a pentane and a pentene were specified, then the overall
ratio of hydrogen to carbon would be different and different results would be obtained.