A Guidebook for Successful Development of Process Simulation Projects, Ivana Lukec

Ph.D.

“Good-to-Know” Tips for Building Credible

Process Models
Use these tips to build valid and credible simulation
models
 A Guidebook for Successful Development of Process Simulation Projects, Ivana Lukec
Ph.D.

Hi there!

Thanks for showing interest in this eBook! This book intends to give some general answers
to questions referring to process modeling and simulation, from how to formulate the problem,
use the process data, through calculation problems, and interpretation of results.
Some advice will be useful to process and simulation engineers, some will be useful to project
managers whose job is to manage simulation engineers, some of them will be useful to
beginners in chemical engineering and chemical engineering students.
This advice can enrich your knowledge and give you an overview of what it means to be a
successful simulation practitioner, or they will just give you feedback about what are the fields
for you to learn more about. They can support you through your calculation challenges and
be a good addition to your knowledge!

Hope you will find it useful,

Ivana

P.S. To learn more about process solutions, modeling and optimization follow
http://www.simulatelive.com & check out my free and paid online courses:
https://www.ivanalukec.com/learn-with-me/
 A Guidebook for Successful Development of Process Simulation Projects, Ivana Lukec
Ph.D.

Table of Contents

....................................................................................................................................................................... 1
Introduction ................................................................................................................................................... 1
Formulate the problem ................................................................................................................................. 3
Project planning and defining the assumptions ............................................................................................ 5
Collect data and information......................................................................................................................... 7
Planning the Time Frame............................................................................................................................... 9
Model Development.................................................................................................................................... 11
Model Verification and Validation .............................................................................................................. 14
Analysis and reporting ................................................................................................................................. 16
Further reading and References .................................................................................................................. 19
 A Guidebook for Successful Development of Process Simulation Projects, Ivana Lukec
Ph.D.

Introduction

So, let’s begin!

First of all – let’s address this question: what is the role of process modeling and simulation
today?
Process simulation is today applied in almost all disciplines of chemical engineering
and engineering in general. It is the inevitable part of disciplines from process
design, research and development, production planning, optimization, training and
education to decision-making processes. This is why it is considered one of the
most important disciplines of engineering.

Then, let’s see what does it mean to build “a successful simulation project”?

A successful simulation project is one that delivers useful information or a result

at the appropriate time to support a meaningful decision or a task.

However, achieving that is very often not an easy exercise. A simulation project is much
more than building a model, so the skills that are required go well beyond knowing a
particular simulation tool.

Actually, did you know that model “programming” represents only 25 to 50 percent
of the work in a simulation study, despite the fact that many organizations view
simulation as little more than a complicated exercise of using a simulation tool?
Oooh, so wrong….There are many points where even an experienced simulation
engineer can fail.

In practice, simulation is used for doing performance evaluations of industrial processes

including throughput analysis and bottleneck analysis, evaluation of operational

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procedures such as production scheduling, inventory policies, control strategies, reliability

analysis, quality-control policies and much more.
The following tips can be used as a guidance to avoid some common traps. More
experienced simulation engineers will be able to check and improve their routines, while
the less experienced ones can use this guidance to make their first steps easier and
improve the chances of hitting the target with their project instead of building the wall
towards practicing process simulation.
The guidebook is systemized into categories through which every simulation project must
go through. They are summarized in Figure 1. and described in detail in the following text.

Figure 1. Phases of a typical simulation project

Formulate the problem

Project planing and defining the assumptions

Collect data and information

Develop the model

Verify and Validate the model

Analyze

Report

Let’s start going through the tips that will help you avoid some common traps, but as well
help you ensure that your simulation will be a success through all the steps from defining
the problem, through building, verifying, validating, and presenting your simulation model
insights!

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Formulate the problem

The problem of interest is usually initiated by someone making a decision. However, when
the decision-maker first initiates a simulation study, the exact problem to be solved is
sometimes not precisely stated or even completely understood. Thus, as the study
proceeds and a better understanding is obtained, this information should be
communicated to the decision-maker. The following are most important tips necessary to
successfully define the first and the most important phase of the project and avoid any
misunderstandings:
1. Defining the objectives - When the decision is made to conduct a simulation project,
the first thing to define are the project objectives. This step cannot be highlighted
enough because it will prepare and define your path from step one to the very end of
your project and be sure that without understanding the objectives in-depth it is
impossible to have a successful project. This includes having answers to these
questions:
 Why will you simulate the system and what are your expectations to get out of
it?
 To be more specific, you must determine who your interested parties and
superiors are and how do they define the simulation project success and what
their expectations are?
 Which are those questions and decisions the simulation project must give
answers to?
 What will be the role or purpose of the simulation project?
Although this step seems so basic and like something not worth mentioning – it is
crazy how often exactly this comes as the main obstacle of a successful project. Be
smarter than that – have your answers on time!
2. Checking the objectives to avoid a situation of tackling the wrong problem –
when putting down the questions to what plans to be solved, bring the attention also
to what you are not intending to solve. When this is clear from the very beginning,
chances are less that you will go astray from your simulation path at the later stages

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of the project and possibly get lost. Summarize from your initial high-level objectives
what you are intending to solve and what you are not intending to solve.
3. Generalizing the objectives - Giving the right information, to the right person at the
right time means defining the goals of your superiors and interested parties: It is
important to find out what their needs and expectations really are. Do they want to
improve profits? Improve system predictability or reliability? Solve process
bottlenecks? Increase output? Improve operations? In all cases, you need to find out
not only what they value, but how do they measure it. So, talk to them to make this
clear!

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Project planning and defining the assumptions

A simulation model is a simplification of the real system, with just enough of details to
answer the questions of interest. Therefore, assumptions for this simplification must be
defined for a modeled process and that includes the list of all simplifying assumptions that
were made and why they were made. This will include reactor models, column models,
overall model etc. The information is necessary to determine the generality that must be
built into the particular simulation.
4. Understanding the process you will be describing with the simulation model. If you
are lucky, you will be familiar with the process you are modeling. More typically, you
do not know it well enough to accurately model it. Get to know your process and
understand it before starting to build the model. While it is not reasonable to expect
from a simulation engineer to know every process, an experienced engineer will know
important questions to ask and will be able to understand the answers. Find out
typical details about a process to be modeled from the book and process description.
If possible, talk through a process with an engineer who knows it well.
5. Level of details - A model is always just an approximation of reality and can always
be improved. It is important to define the limits of this model, therefore be careful to
include important details in accordance to defined objectives and exclude insufficient
details that could increase the level of required effort and jeopardize the overall
project success.
6. Assumptions - Summarize your understanding by making the list of assumptions
and limit conditions that you will be taking into account so that you and all interested
parties have a common understanding of how much detail will be modeled for each
part of the process. For example, inlet and outlet flows and conditions, external
influences details, simplifications of complex parts etc.
7. Asking questions - Ask more questions. Ask different people the same questions
and don't be surprised that you get different answers. Your goal at this stage is not
to solve the problem, but to understand the problem and the system well enough that
you can describe and estimate the work. Part of this stage is to identify what you don't
know so that you can allow time and risk in the project for that enlightenment.

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8. Developing Functional Specification - For the projects where interested parties

are clearly defined, such as the simulation provider and the client, it is always a smart
move to develop a functional specification where all the above mentioned notes can
be clearly specified to make sure there is no misunderstanding in the later phases of
the project. As an old adage says "If you don't know where you are going, how will
you know when you get there?" A functional specification clarifies the model scope
and level of detail. And most importantly, it clearly defines the deliverables. It defines
the objectives as well as the deliverables and determines how everyone will know
when you are done. This is especially a must for more complex and demanding
projects, so make sure this step is done right!

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Collect data and information

A model is only valid for a particular application if it uses appropriate and correct data. To
be able to make a distinction between appropriate and inappropriate data, we need to
make sure we understand the process, which was the topic of the above mentioned points.
That is important from the point of view to understand and interpret correct your process
data. In this section, there are some suggestions on how to obtain good model data.

9. Data requirements - Identify what data will be necessary to support the agreed level
of detail. Where will this data come from? Who will be responsible for providing it?
When, in what form and amount will it be provided?
10. Collect the important data - Since collecting data can be a time exhausting
exercise, determine where you need the most accurate data and focus on the goal
to get them as smoothly as possible and to have enough of data for your most critical
tasks. Approximate the data in the areas which are not in the focus of the project.
11. Don’t get overwhelmed by data – organize your data. In the past, it has been an
often situation that little or no data was available. Now, it is much more likely that you
will be overwhelmed by data. Organizing and making sense of that data is often a
challenge. Stay on the focus!
12. Interpret your data - The first challenge is to know your data. Be careful about
hidden pitfalls in your data. Those can be erroneous design data. An example of this
might be a change in process equipment that hasn’t been recorded. In case you are
collecting data on your own, make sure to have this in mind. In case you are provided
data from your superiors or interested parties, make them aware of their
responsibility. When collecting data from the historian database and adjusting them
to your study – be aware of the timing when this data was taken and make sure that
they were not influenced by any instabilities or disturbances that would affect your
analysis. This is equally important when looking into steady state or dynamic
analysis. Unless you are taking data for dynamic analysis – you need the data the
closest possible to steady state. It is important to know your data and how good it is;
"scrub" it clean of any invalid data, and perform appropriate input analysis.

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13. Overcome the lack of data - You can also use your model and some pilot runs to
help you determine where you need better data or the use of approximations. All data
aren’t equally important!
14. Try to identify possibly incorrect data - some of the collected data and/or
information might be incorrect, so whenever possible, make double checks and try to
avoid the situation of relying on only one person who is supplying the necessary
information to gain a complete understanding of a process to be modeled.

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Planning the Time Frame

Let’s be honest, simulation projects generally take more time than originally estimated,
because the model somehow always turns out to be more complex than originally thought.
Moreover, there are always delays in getting the required information and data. Also, a
major difficulty in many projects is the decision-maker’s misunderstanding of the amount
of time and resources required to perform the study.
15. Time planning - A successful simulation project is one that delivers a result at the
appropriate time, which makes the time one of most important variables for you to
think about – so plan well with having the following in mind!
16. Count on delays from the beginning – If you are lucky and they don’t happen, you
will always have extra time to focus on something else. However, during the
simulation project, new circumstances are often discovered and possibility for it to
happen should be taken into account from the very beginning of the project to avoid
last second panicking time and skipping some important result.
17. Due Date and Agility - Simulation is often a process of discovery. As you model and
learn about the system you will find new alternatives to explore and possibly areas of
the model requiring more detail. Adequately exploring those areas can potentially
make the project much more valuable. But the best results possible have no value if
they are delivered after the decision has been made. When are results expected?
When is the absolute "drop-dead" date after which the results will have no value?
This time spent thinking ahead will more than pay itself back later in the project.
18. Staying in line with the scope - Don't widen the scope unless really necessary. As
mentioned before: Don't go anywhere beyond the stated objectives - a model is just
an approximation of a real system. Of course that your goal, and the goal of all the
interested parties, is for the model to be as accurate and comprehensive as possible.
To avoid never-ending, late, and over budget projects, you need to go back to your
previously defined objectives or functional specification document. Your goal is to
build a model with just enough detail to meet the stated objectives and no more!
19. Avoid any sort of urgencies - Don’t allow the project to be pulled down by a sudden
moment of urgency. While the best time to start a simulation study is very early in the

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associated project's lifecycle, that is unfortunately not the most common situation. It
is far more common that simulation is first considered when problems are
encountered and when there is just a short time planned before the final decisions
must be made. At this point, everything becomes urgent, and you may even be "late"
before you have started. If you don’t have enough time to do a simulation right, there
is a little point in starting it. Try to avoid situations where the urgency will pull you
down and the project is convicted to fail before it started just because of the lack of
time.

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Model Development

Simulation model is usually developed either using one of the general programming
languages, such as C++, Matlab or similar, or using a commercial simulation-software
product such as Hysys, Pro II, ChemCad etc. The choice is mostly dependent on the
objectives of simulation and accessibility.
To use a programming language, the most important advantage is a purchase cost.
However they varying amounts of programming expertise and your previous experience
with the tool are most often the biggest obstacles. They are usually significantly less
expensive and are also more general.
Specialized process simulation software has significantly more build in knowledge,
especially that one related to chemical engineering such as thermodynamical data and
build-in-models of process equipment which are very complex for programming. This is
why the use of a commercial simulation product will reduce “programming” time and
overall project cost. However, this will cost you. There are hundreds of simulation products
on the market, often with price tags of $15,000 or more. Naturally, the question of how to
select the best simulation software for an application arises and the most important
characteristic are those such as modeling flexibility, ease of use, statistical capabilities,
output reports and graphical plots, customer support, and documentation.
The choice is again mostly related to what have we defined for the project objectives.
Choosing the right simulation tool is however very complex topic and will not be covered
here in more detail, only the guidance of most important points to consider when
developing a model. Those are mostly related to specialized simulation software.

20. Simulation software selection – for many simulation engineers, the simulation
software selection is often considered a bottleneck, or a most critical point in
developing the model. Although the selection of the proper simulation tool is
important – it is not more important than all the previous points – especially those
between 1 and 8. There are certain simulation software that has the status of the
most valuable and they for sure are valuable – but one after the other, all very
expensive. This fact tends to be one of the greatest obstacles for not using process

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simulation more. However, don’t get discouraged by this fact – because, I assure you
there are ways to make a really good simulation work with less expensive or even
free simulation tools. Today, there are some very powerful tools available as open
source and can be implemented, in the worst case with some restrictions, to solve
the majority of process problems. Some of them are being discussed at this link:
http://www.simulatelive.com/product-reviews/simulation/review-of-open-source-
process-simulators. Simulation tasks can as well be adjusted by the definition of
objectives and assumptions to meet the requirements of defined goals. So, don’t get
discouraged if you don’t have the budget for one of the popular tools – download one
of the mentioned tools and get that simulation going!
21. Start simple - In the firsts developing cycle, we suggest you to build the entire model
or a major section of it with a minimal level of detail. Then start putting more details
later on. You can then verify the model works before continuing on. This has the
advantage of immediately generating a potentially useful model. Having the first draft
of the model can also help you to communicate first results with all the interested
parties and find out what your most critical parts are.
22. Interact with decision-maker constantly – it is important to keep a constant flow of
communication between the developer and decision-maker. This helps to ensure that
the correct problem is solved, to keep the decision-makers interest and involvement
with the study. This will build a solid ground for a model credibility because the
decision maker understands and agrees with the model’s assumptions.
23. Address loops and iterations with special care – more complex processes will
always have some details, such as reactors, or a recycle streams or loop that requires
more attention and tend to bring calculation problems. While calculating firsts
iterations, simplify it as much as you can, fix the values if possible to reduce the
number of variables until your model is ready for the full calculation cycle. This will
save both time and nerves!
24. Continue adding details - add relatively small sections of the model and then verify
each section before adding more detailed calculations.
25. Save, backup and copy your system after gaining any valuable result! Constantly!

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26. Discover - Simulation is often a process of discovery. You will gain knowledge as
you go from the effort to accurately describe the system to the early simulation
results. Often this new information may move the study in new directions. A certain
amount of agility is appropriate in responding to such needs;
27. Don’t get distracted - however, too much agility can prevent project completion. At
such times, you must take the difficult step of telling all your interested parties and
superiors "no" and use all the mentioned above to justify your point. While no one
likes to hear the word no, you must communicate that a result of the project may not
return any useful results within your deadline or budget. Optimize your time to make
sure that defined objectives are completed and only then allow the project to explore
some unanticipated directions.

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Model Verification and Validation

Verification is concerned with determining whether the conceptual simulation model and
model assumptions have been correctly translated into calculation.

Although verification is a simple in concept, debugging a large-scale simulation program

is a difficult and arduous task due to the potentially large number of program paths
therefore very much dependent on the developer’s experience.

Validation is the process of determining whether a simulation model is an accurate

representation of the industrial plant, for the defined objectives of the study. If a model is
“valid”, then it can be used to make decisions. There is no such thing as absolute model
validity, nor is it even desired. Indeed, a model is supposed to be an abstraction and
simplification of reality. The more time and money that is spent on model development,
the more valid the model should be in general.
28. Model verification - Building a model is the process of creating a representation of
the real system adequate to support meeting the stated objectives. Verifying the
model is the process of ensuring that the model really does what you think it is doing.
While building and verifying the model are two different tasks, they are covered under
a single topic to emphasize the importance of always doing them iteratively.
29. Start verification with trickiest sections first - Although starting simple, once you
start going deeper in the analysis, resolve and verify most trickiest sections first - A
more experienced simulation engineers might implement the hardest or trickiest
sections first to eliminate some project risk early on. A modeler with some "agile"
background might do the highest priority or most important sections first. With this
latter approach, at any stage, the most important aspects of the model have been
completed. This helps reduce the risk of running out of time or budget without being
able to produce any meaningful results.
30. Avoid building the entire model before starting the verification process -
Beginners in process simulation tend to build a large part of the model first, or
perhaps even the entire model, before starting verification. This is a significant cause
for project failure. When you start verifying a large model, there is so much going on

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that understanding the detailed interactions becomes difficult or impossible. It is much

more effective to take an iterative approach instead – build a piece of the model,
verify it, then continue adding additional pieces of logic to the model.
31. Verification after each section completion - In each cycle of verification, you want
to definitively answer two questions. Does the section of model I just built perform as
I intended? When this new section interacts with previously built sections of the
model, does the entire model still perform as intended? As your model gets larger,
you might want to make your new sections smaller to make answering the second
question easier.
32. Check the model in a wide variety of situations – A few quick tests of the model
to see how it performs far from design conditions shouldn’t take too much of your
time and jet it can give a good feedback about its possibilities. Make a test in a wide
variety of situations, such as high volume, low volume, or recovering from a failure.

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Analysis and reporting

Once you are done with development, verification and validation, you can finally start to
do your research and analysis. Although this doesn’t mean that you are done with
development and revalidating. Most probably, you will be coming back and forth in a
couple of circles as you start doing analysis; because you will discover details you first
neglected. That is fine. But it is also the key reason to try to get to the analysis phase as
soon as you can. It is easier to go back than to spend too much time focused on details
that perhaps will not be important for the analysis phase.
The analysis phase differs in some aspects. Whether it is a static or dynamic study that
you are doing. How many variations are expected and how many variables are there to
look at. It is most probably that you will need to start from wider goals and that analysis
will lead you to the key points, key variables and key cases.
Let’s see some key points:

33. Analysis and Reports - Determine who will be involved in the analysis phase of the
project and define the form and content of the results to be delivered as you would
like to do this step right, otherwise your hard work might be misinterpreted and you
could not get the right credit for it. It is much better to identify such items at earlier
stages in project so you can adjust your work accordingly.
34. A process flow diagram - be focused on your process flow scheme as much as
possible, and be guided by it through analysis and reporting. It will make results
easier to comprehend both for you and your superiors.
35. Don’t panic in case of getting unexpected results – Unexpected results are not a
problem – they are a primary reason for doing a simulation. Unexplainable results
are a problem. Make sure to find the explanation for your unexpected results. They
are an amazing ground for learning. If they cannot be explained, then go back and
try to find the reason. In most cases that might lead to discovery of a bug that must
be fixed. Are your input data accurate? Can you confirm that simulation software
didn’t miss the calculation? Use controls in the software to allow you to step through
a model or to "break" execution at a particular location, time, or condition. Often there
will be a watch window that allows you to explore the detailed system state at any

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time or for any object to help further clarify what is happening. The verification
process is certain to be an enlightening and quite necessary part of the project.
36. Using graphical trends – graphical trends, whether static or dynamic are very useful
for evaluation of your simulation results and try using them as much as possible. They
help you in visualization how your simulated process is responding, especially for
dynamic analysis; therefore any possible errors can be detected easily. It is also a
very good way to use them to communicate the essence of a model to decision-
makers and other people who do not understand or care about the technical details
of the model. Thus, it is a great way to enhance the credibility of a model. Trends are
especially important for evaluation of simulation models used for training operators
and process engineers.
37. If there is a problem - isolate it – if there is a problem and you still didn’t recognize
it, try to define key variables as fixed to exclude most interactions possible. You will
find your own problem by methodically walking through the interactions.
38. Communicate problems – Try discussing your problems with your co-workers. Very
often, just by explaining the problem to somebody else, we come to our own a-ha
moment. Also, a question coming from your colleague can lead you to take a look at
something you have been ignoring.
39. Validation of completed model - One common validation technique is to start with
a model of the existing system and compare the results with the real process. Results
can also be compared to some data found in the literature. Make sure to understand
all the results of the analysis.
40. Use your previous experience as much as you can – both for the verification and
communication of results before they are finalized – Communicating the results with
all the interested parties or your superiors is another validation technique. If there are
colleagues who know the process well, their reaction might show you some measure
of confidence.
41. Analysis – check which model factors and/or variables have the greatest impact on
the performance measures.

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42. Additional analysis - During the experimentation phase you will be generating the
scenarios identified in the functional specification. Most likely, you will also need a
few additional scenarios based on what you have learned as the project progressed.
43. Again, focus on goals while doing analysis - Your primary goal should be to help
make the best decision possible given the time and resources allocated. While you
might have other personal goals such as to build credibility or make a profit, it is likely
those goals will be met if you concentrate on helping the stakeholders.
44. Presenting the results - Although you need to have data to support your
conclusions, do not overwhelm your superiors and decision-makers with too many
details. Try to provide information in the context needed: simple, informative and
concise. Also, try to be as least technical as you can and see the big picture. That
often is hard when you are too involved with your problem, but it is very important –
so keep it in mind.
45. Make everyone aware: a model is only an approximation - Don't over-represent
the accuracy of the output data. Acknowledge and even emphasize to your decision-
makers that the model is an approximation and it will not generate exact answers,
however the value of this approximation is enormous if done right!

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Further reading and References

1. Banks, J., J. S. Carson, B. L. Nelson, and D. M. Nicol. 2001. Discrete-Event System

Simulation, Third Edition, Prentice-Hall, Upper Saddle River, N. J.
2. Law, A. M. and W. D. Kelton. 2000. Simulation Modeling and Analysis, Third Edition,
McGraw-Hill, New York.
3. Luyben, L.W. 1999. Process Modeling, Simulation and Control for Chemical
Engineers, Second Edition, McGraw-Hill, New York
4. Knopf, E.C, 2012., Modeling, Analysis and Optimization of Process and Energy
Systems, John Wiley&Sons, Inc.

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