Theoretical lectures 1&2(PM&S)-7th Semester

Introduction to Computer-Aided Process Design and Simulation

In general, chemical process engineers deal with two types of tasks: design of a new
process and simulation of an existing process. These tasks can be simple or very
complex. To solve some simple problems, hand calculation can be used. The advantage
of hand calculation is deeper knowledge of the problem. However, in a complex
problem, the solution of many thousands of equations is often required. Therefore,
hand calculation of such problems in real time is practically impossible and process
simulators are an irreplaceable tool. Both design and simulation tasks require specific
approaches. A chemical process design starts with a requirement for a product and
goes through different design steps. A simulation task starts with a requirement for
process modification or optimization and continues with an analysis of the existing
state of the art.

1.1 Process Design

For the development of a chemical engineering design, the hierarchy level of the design
problem has to be defined first. Under the term of design in chemical engineering, we
can imagine from the design of a single operation to a complete design of a chemical
factory. The hierarchy levels for design tasks in chemical engineering are shown in
Figure 1.1.

Another aspect of chemical engineering design is the depth of the design. Usually the
design is divided into two broad phases. The first phase is a conceptual design
including the selection of the chemical process, technology, process conditions,
collection of required data, issuing process flowsheets, selection, specification, and

1
 Theoretical lectures 1&2(PM&S)-7th Semester

chemical engineering calculations of equipment and preliminary cost estimation. The

second phase is the basic plant design including the detail mechanical design of
equipment, detail design of electrical and civil structures, and piping and ancillary
services. Steps included in the first phase are usually done by chemical engineers,
whereas those included in the second phase are done by design specialists. In Figure
1.2, steps of the first phase are shown in detail in rectangles with solid borders. The
steps of the next basic design are only mentioned here and they are shown in
rectangles with dashed borders.

2
 Theoretical lectures 1&2(PM&S)-7th Semester

Design of a process starts with an idea to produce a new product or to improve an

existing product. The requirement for a new product can result from the market
request. If the initial analysis indicates that the idea can develop into a project, a
review of its chemical, technological, and economical aspects is initiated. Evaluation of
process chemistry and possible raw materials for the production of the required
product is one of the first investigations. The next step is the collection of necessary
data for process design; most often required data are material properties data,
chemical reaction equilibrium, and kinetic data as well as phase equilibrium data.

1.2 Process Chemistry Concept

Usually, new products are produced as a result of one or more chemical
reactions; however, in some cases only physical processes are the subject of the
design, for example, separation of a component or a group of components from a
natural mixture. Crude oil primary separation is a good example of such processes. If
the new product is a result of chemical reactions, the designing process begins with
the search for chemical reactions leading to this new product. Initial local conditions
play an important role in the process chemistry selection. Use of an existing plant,
modification of an existing plant, and design of a completely new plant are three
different initial situations that affect the selection of an appropriate chemistry for the
new product.

1.3 Technology Concept

In the reactor selection step, a very important decision to be made is the choice
between continuous and batch processes, which is mostly influenced by the
character of the process and production capacity. For many processes with
considerable capacities, continuous processes are preferred. The reaction phase is
another important issue. Reaction conditions such as temperature, pressure, and heat
transfer between the reactor and surrounding environment (isothermal or adiabatic
conditions) are other important parameters of reactors. Most preferable temperatures
and pressures for chemical reactors are those near the ambient temperature and
atmospheric pressure. However, for selecting high or low temperatures and pressures
there has to be a proper reason.
A chemical reactor usually requires very good mass and heat transfer conditions.
Therefore, reaction phase, reaction conditions, and catalyst type determine type and
structure of the reactor used. For each reactor variant for a given technology,
environmental, safety, and health aspects have to be also evaluated.
For heterogeneous mixtures, separation processes such as filtration, cyclone
separation, precipitation, sedimentation, and so on are employed. For the separation

3
 Theoretical lectures 1&2(PM&S)-7th Semester

of homogeneous mixtures, separation methods such as distillation, absorption,

extraction, partial condensation, and so on. can be used.

1.4 Data Collection

The quality of a simulation strongly depends on the quality of data and parameters of
the model used. Data quality and availability are two of the most challenging issues in
many simulations.
1.4.1 Material Properties Data
As the easiest and a very good source of material properties data of conventional
components, the database of the simulation software is used.
If components that are not qualified as conventional such as pseudo components,
assays, blends, nonconventional solids, and so on are present, some information on
their properties are required for their characterization. The more properties are known,
the better characterization of a nonconventional component can be achieve
1.4.2 Phase Equilibrium Data
For a satisfactory design of separation and reaction equipment, the quality of the
model for phase equilibrium calculations has a crucial effect. The quality of the model
is given by its ability to describe the real process. Phase equilibrium experimental data
enable the verification of the used thermodynamic model.

1.4.3 Reaction Equilibrium and Reaction Kinetic Data

Modeling of chemical reactors requires information on reaction stoichiometry,
equilibrium constant and kinetic parameters of chemical reactions. Equilibrium
constants can be calculated by minimization of the Gibbs free energy. Simulation
software provides these calculations; however, experimental values of the equilibrium
constant and its temperature dependence provide better results, and they can be used
for the verification of data calculated by Gibbs free energy minimization. Rate equation
and kinetic parameters of the used chemical reactions enable to calculate reaction
conversion and reactor sizes when using a kinetic reactor model.

1.5 Simulation of an Existing Process

Process modeling is not used only in the design of new processes. It is considered as
a very useful tool in existing processes intensification and optimization. Increasing
the unit operation efficiency, minimization of material and energy losses, and
removal of different operational malfunctions are usual reasons for existing processes
modeling.

4
 Theoretical lectures 1&2(PM&S)-7th Semester

1.6 Development of Process Flow Diagrams

Development of a PFD for a design task usually starts with very simple diagrams with
no heat exchanger networks, reactor kinetic models, material, or heat integration.
Figure 1.3 shows an example of a simplified flow diagram created for the design of
vinyl acetate production from acetic acid and acetylene.

After calculating these simplified schemes and gaining the knowledge on the process
background, the schemes can be improved by including two side heat exchangers,
reactor kinetic models, and material and energy recycling streams. An example of a
more complex PFD for the same process (production of vinyl acetate) is shown in
Figure 1.4.

5
Theoretical lectures 1&2(PM&S)-7th Semester

6
 Theoretical lectures 1&2(PM&S)-7th Semester

1.7 Process Simulation Programs

Simulation is defined in (1) as imitation of the operation of a real-world process or

system over time. A more detailed definition of process simulation is provided in (2):
Simulation is a process of designing an operational model of a system and conducting
experiments with this model for the purpose either of understanding the behavior of
the system or of evaluating alternative strategies for the development or operation of
the system. It has to be able to reproduce selected aspects of the behavior of the
system modeled to an accepted degree of accuracy.

Process simulation (modeling) plays a crucial role in all process engineering activities
including research and development, process design, and process operation. Larger
extend of process simulation includes different computer-based activities such as
computer fluid dynamics, but the subject of simulation in this book is flow sheeting of
chemical processes by software called process simulators

Table 1.1 shows a list of the most commonly used process simulation programs. Each
of them has its own advantages and limitations.

1.7.1 Sequential Modular versus Equation-Oriented Approach

Basically, two different approaches can be applied for the simulation of a system of
unit operations interconnected by material and energy streams. The first method
widely used by process simulators is the sequential modular mode that divides the
mathematical model of the whole system consisting of thousands of equations into
smaller sub models (models of modules). The unit models are then calculated
independently of other modules, and the output streams are evaluated based on the
input streams and design parameters. The advantage of the sequential modular
approach is that a large problem is decomposed into a number of small problems,
which makes process simulation initialization easier and more user-friendly. However,
the requirement for good tear streams for recycling loops convergence is a
disadvantage that makes sequential modular approach not suitable for processes with
a large number of recycling loops.

In the equation-oriented approach, one large equation set representing the

mathematical model of the whole system is solved simultaneously. The equation-
oriented approach tends to converge processes with a large number of recycling loops
much faster than the modular approach. However, considerable effort is required to
initialize an equation-oriented simulation. In addition, construction and debugging of
an equation-oriented simulation require more effort.

Aspen Plus enables both sequential modular and equation-oriented modeling

approaches.

7
 Theoretical lectures 1&2(PM&S)-7th Semester

1.8 Process Economic Evaluation

One of the basic questions for a designer or simulation author is as follows: How
much does it cost, and what is the profit? Therefore, a design or a simulation
project has to contain an economic evaluation part. Project economics is evaluated in
different levels of the design. A very important information for preliminary cost
evaluation is the cost of a similar project that has already been done.