Introduction

The use of computers has expanded to involve almost all facets of life from checking out your
groceries at the supermarket to very complex calculations on the molecular level (e.g., designing
chemicals to treat cancer cells). This is also true for engineering were computer programs are
being used to model electronic circuits, mechanical structures, traffic, and, of course, chemical
processes.
What computers do is basically taking all the calculations that we used to perform by hand and
include it, via programming, into software that will perform these calculations based on our
input. You can see here that we are the one responsible for how to operate the software and, as a
result, what will be the outcome. From this perspective, such applications are referred to as
Computer-Aided Design (CAD) applications. Thus, computers are only aiding us in performing
routine tasks that, otherwise, will be very lengthy and susceptible to errors if done manually.
In chemical engineering, computer-aided design has found many different applications such as:
designing unit operations (heat exchangers, distillation columns,), performing economic
analysis, studying certain operations (combustion or flaring, hydrocracking,), and performing
calculations on chemical processes in general. This last application is usually referred to as
process simulation, and will be the main topic here.

Process Simulation
Process simulation, in general, is the analysis of process flowsheets to determine the relations
between the different items on that flowsheet. For example, we might be interested in knowing
how output of a certain unit operation will change with its input flow rate. Or, we might
investigate how the purity of the final product will improve (or deteriorate) with the reactor
temperature. As you can imagine, to be able to answer such questions we need three main
components: 1) material and energy balance equations, 2) physical and thermodynamic
properties of pure components and mixtures, and 3) model describing the unit operations. A
process simulation software contains all three components (and usually more), in one package.
The conservation equations, a database of many of the industrially important components
properties, thermodynamic equations and models, and models of units operations describing their
function and effect are all programmed into the software to give a very powerful tool for the
chemical engineer.

Commercial Process Simulators

Commercial process simulators first appeared in the 1970s. Currently, there are several
commercial (and one open source) software applications for process simulation. For example,
AspenPlus, Hysys, Pro/II, WinSim, ProMax, UniSim, SuperPro Designer, SulSim, and

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others are all commercially available applications. The developers of these applications try to
distinguish their software by enhancing their predictions of the real processes, the user interface,
or the available features. Some software applications (such as SulSim) specialize in one process
only (sulfur recovery), while others (such as AspenPlus) are more general applications.
Most simulator applications have been developed and used for steady state operations. That is
why most of the above mentioned software are steady-state process simulators. This is
understandable, since steady-state operation is the default for both operation and design. A newer
field of simulation, called dynamic simulation, has been developed and some simulators now
offer this feature. Dynamic simulation looks at the change in the process operation at unsteadystate. This is especially important when studying startup behavior, operation upsets, and control
schemes for the process.

Calculation Methods
Now we will look at how process simulators work. There are two approaches in which
simulators work. The first, and most common, is called the sequential modular approach. Here,
the simulator start with the inlet streams, make sure it has enough information (zero degrees of
freedom) and solve the first block. The results of the first block are then used to calculate the
second block, and so on. If the process has a recycle, the user needs to provide an initial guess
and the simulator will use this guess and the simulator will iterate until it finds the solution.
The second approach is called the equation-based approach. In this method, the simulator will
write all the equations for all the unit operations (given that the total degree of freedom is zero)
and solve all equation simultaneously. In this approach there is no need to any initial guesses.
Most commercial simulators are of the first type. Equation based simulators exist, but are not as
widely used.
Next, we demonstrate how to simulate a process in a sequential modular simulator. To do so,
consider the simple process shown in Figure 1. The figure shows a process flowsheet, which is a
close representation of the actual process. In this process, a feed stream with 20% vitamin and
the rest water is centrifuged and pumped to a filter, the filter separates most of the water and
recycle it back to be centrifuged, and gives a final product of >95% vitamin.
Before you input this process into the simulator, you need to construct a simulation flowsheet. A
simulation flowsheet does not consist of unit operations but blocks. Although unit operations and
blocks can look similar, there are some important differences. Among these differences are:
1. Only units that have a model in the program are included. Some units might be too
complicated to model and are not usually included. A common example is particulate
filters.
2. Only units used during steady-state operation are included. Some units are only used for
startup or maintenance, and are not functional during steady-state operation.
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3. Points of mixing and splitting are represented as a blocks. These are usually called
mixing and splitting blocks, which are not real units but are necessary in the simulation to
perform the material and energy balances.
4. Additional blocks with no real-life correspondence are used in the simulation flowsheet.
For example, block is sometimes needed when we have a recycle stream in order to
provide an initial guess for the calculations.

Figure 1. Vitamin concentration process.

For the vitamin concentration process in Figure 1, the simulation flowsheet is shown in Figure 2.
Notice first that each stream has been given a name and number (in this case the name is S). The
simulator will refer to each stream by its name and number which will contain all the information
about this stream (temperature, pressure, composition, flow rates). The three unit operations in
the original flowsheet has been represented as blocks and given a name (CG1, P1, F1). In
addition, two blocks were added: the mixer (M1) to represent the combination point of the fresh
feed and recycle stream, and a Solver for iteration calculations. Each block here represents a
subroutine (small computer program) that contains the unit models.
Once the simulation flowsheet has been drawn, we need to start entering the known information
from the process flowsheet. The information includes mainly two parts, first the stream
information (flow rates, compositions, temperatures, pressures), and second the blocks
information (conversion inside the reactor, reflux of a distillation column). It is also important
to give an initial guess to the recycle stream (stream S6*) in this case. Once all information has
been entered and the degree of freedom is zero, the simulator has enough information to do the
calculations in the manner described above. These concepts will become clearer as we move on
with the exercises.
As a final remark here, remember that process simulators do not have to represent every unit
operation in the plant. In many cases we can neglect units operations without affecting the
accuracy of the model. Also remember that a simulation flowsheet is not acceptable as a process
flowsheet (PFD).

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S6*

S1

M1
Mixer

S2

S6

Solver

CG 1
Centrifuge

S4

P1
Pump

S5

F1
Filter

S7

S3

Figure 2. Simulation flowsheet for the vitamin concentration process in Figure 1.

A word of Caution
Back to the idea of computer-aided programs discussed earlier. The role of the computer is to
facilitate lengthy, routine calculations that used to take very long time to do manually. From this
regard, the program is not a designed to design a process, but rather to tell you youre your
design outcome will be. Therefore, it is important to realize very early that the software will only
solve the system you define. If you define the wrong system or if you give wrong data or models
to work with, the software will give wrong results. This is a common pitfall many engineers fall
for when they get over-used to such software applications.
To demonstrate this, consider the process shown in Figure 3. The flowsheet shows what is called
a glycol dehydration unit that is used to remove the water from the natural gas before
processing. In this process, the distillation column to the right (called regenerator) has
reboiler(s). The reboiler can be operated at any temperature below or at the boiling point of the
liquid involved (in this case it is a glycol with a boiling point of about 250 oC). If you use
process simulation software and start experimenting with different temperatures up to 250 oC,
you will see that you will get better natural gas product as you increase the temperature.
However, the simulator will not tell that the glycol will start to degrade and cause corrosion
problems in the process. It is your responsibility to know in advance the suitable operating
conditions to use.

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Waste gases
Absorber

Regenerator

Dry gas

Wet natural gas

Steam

Reboiler

Figure 3. Natural gas dehydration unit.

This is one example of improper use of the software, others still exist. One of the most common
mistakes is the use of inappropriate thermodynamic model for the process. This can cause
serious problems in the simulation. We will discuss thermodynamic models later on.

What You Will Learn

In this lab you will learn how to use process simulations to analyze processes and unit
operations. The lab will focus on AspenPlus simulation tool and some of its related packages.
In general, it is not difficult to learn other simulators once you learned one. So you are
encouraged to explore other options that are available for you, for example, Hysys , SuperPro
Designer, and ProMax. All these are available on the department labs and you are encouraged
to use them.

About AspenONE & AspenPlus

AspenPlus is a computer package (or software) provided by a US
based company called AspenTech. The company develops several
software packages that are sold under the name AspenONE which
includes applications for engineering, supply chain, and manufacturing. This lab will focus
mainly on AspenPlus, which we will refer from now on as Aspen, since it is the core element
of AspenONE Engineering. This software provides many excellent features for process
simulation. The following is a list taken from AspenTech website about AspenPlus features1:

Best-in-class physical properties methods and data.

Improved conceptual design workflow.
Scalability for large and complex processes.

http://www.aspentech.com/products/aspen-plus.aspx

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State of the art column internals calculations for flooding and pressure drop.
Rate-based distillation
Modeling batch distillation in a rigorous manner.
Polymer thermodynamics methods and data, rate-based polymerization reaction models,
and a library of industrial process models.
Online deployment of models with Aspen Online Deployment and Aspen Simulation
Workbook.
Workflow automation using Aspen Simulation Workbook or Visual Basic
Aspen Plus Dynamics
Links to third-party tools. Aspen Plus includes links to several well-known tools
including the OLIs electrolyte package and Technips SPYRO ethylene cracker models.

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