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Mathematical Modeling and Simulation Introduction for
Scientists and Engineers second edition Kai Velten Digital
Instant Download
Author(s): Kai Velten, Dominik M. Schmidt, Katrin Kahlen
ISBN(s): 9783527414147, 3527414142
Edition: 2
File Details: PDF, 12.24 MB
Year: 2024
Language: english
Mathematical Modeling and Simulation
Mathematical Modeling and Simulation
Kai Velten
Dominik M. Schmidt
Katrin Kahlen
Second Edition
The Authors All books published by WILEY-VCH are carefully
produced. Nevertheless, authors, editors, and publisher
Prof. Dr. Kai Velten do not warrant the information contained in these
Hochschule Geisenheim books, including this book, to be free of errors. Readers
Von-Lade-Straße 1 are advised to keep in mind that statements, data,
Geisenheim illustrations, procedural details or other items may
Germany inadvertently be inaccurate.
65366
Library of Congress Card No.: applied for
Dr. Dominik M. Schmidt
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Germany
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65366 © 2024 WILEY-VCH GmbH, Boschstraße 12, 69469
Weinheim, Germany
Cover: Simulated virtual Riesling
vineyard (Section 5.3.2) and simulated All rights reserved, including rights for text and data
wine fermation flow pattern. mining and training of artificial technologies or similar
(Section 4.13 and Velten, K., & Schmidt, technologies (including those of translation into other
D., (2016). Numerical simulation of languages). No part of this book may be reproduced in
bubble flow homogenization in any form – by photoprinting, microfilm, or any other
industrial scale wine fermentations. means – nor transmitted or translated into a machine
Food and Bioproducts Processing, 100, language without written permission from the
102–117.) publishers. Registered names, trademarks, etc. used in
this book, even when not specifically marked as such,
are not to be considered unprotected by law.
Contents
Preface xv
2 Phenomenological Models 44
2.1 Elementary Statistics 45
2.1.1 Descriptive Statistics 45
2.1.1.1 Using Calc or Excel 46
2.1.1.2 Using R in RStudio 48
2.1.1.3 Roadmap for a First Analysis 49
2.1.1.3.1 Read Example Data 49
2.1.1.3.2 Levels (Scales) of Measurement 49
2.1.1.3.3 One-Dimensional Data 49
2.1.1.3.4 Frequency Analysis 49
2.1.1.3.5 Measures of Location 49
2.1.1.3.6 Measures of Spread 50
2.1.1.3.7 Higher-Dimensional Data 51
2.1.1.3.8 Contingency Tables 51
2.1.1.3.9 Scatter Plots (2D, 3D, and ∞D) 51
2.1.1.3.10 Correlation Analysis 51
2.1.1.3.11 Regression Analysis 52
2.1.1.3.12 Go on with Your Tour! 52
2.1.2 Random Processes and Probability 52
2.1.2.1 Random Variables 53
2.1.2.2 Probability 53
2.1.2.3 Densities and Distributions 55
2.1.2.4 The Uniform Distribution 56
2.1.2.5 The Normal Distribution 57
2.1.2.6 Expected Value and Standard Deviation 58
2.1.2.7 More on Distributions 59
2.1.2.8 Quantiles and Confidence Intervals 60
2.1.3 Inferential Statistics 62
2.1.3.1 Is Crop A’s Yield Really Higher? 62
2.1.3.2 Structure of a Hypothesis Test 62
2.1.3.3 The t-test 63
2.1.3.4 Testing Normality 64
2.1.3.5 Type I/II Errors, Power, and Effect Size 65
2.1.3.6 Testing Regression Parameters 67
2.1.3.7 Analysis of Variance 67
2.2 Linear Regression 69
2.2.1 The Linear Regression Problem 70
2.2.2 Solution Using Software 71
2.2.3 The Coefficient of Determination 74
2.2.4 Interpretation of the Regression Coefficients 75
2.2.5 Checking Assumptions 76
2.2.6 Nonlinear Linear Regression 76
Contents vii
5 Virtualization 358
5.1 Introduction 358
5.2 Virtual Plants 359
5.2.1 Static Models Using 3D-Digitization 360
5.2.1.1 Deriving Geometric Characteristics 362
5.2.1.2 Shape Models for Plant Organs 362
5.2.1.3 Allometric, Growth, and Response Functions 363
5.2.2 Dynamic Models Using Lindenmayer Systems 365
5.2.3 Functional–Structural Plant Models 370
5.3 Examples of Advanced Applications 371
5.3.1 Greenhouse Cucumber 371
5.3.1.1 Light Distribution Within Cucumber Canopies 372
Contents xiii
References 435
Index 455
xv
Preface
“Everyone is an artist” was the central message of the famous twentieth-century artist
Joseph Beuys. “Everyone models and simulates” is the central message of this book.
Mathematical modeling and simulation is a fundamental method in engineering and
science, and it is absolutely valid to say that everybody uses it (even those of us who are
not aware of doing so). The question is not whether to use this method or not, but rather
how to use it effectively.
This completely revised and substantially extended second edition answers the most
important questions in the field of modeling: What is a mathematical model? What types of
models exist? Which model is appropriate for a particular problem? What are simulation,
parameter estimation, and validation? What kind of mathematical problems appear,
and how can these be efficiently solved using professional, free-of-charge open-source
software? The book addresses undergraduates and practitioners alike. Although only basic
knowledge of calculus and linear algebra is required, the most important mathematical
structures are discussed in sufficient detail, ranging from statistical models to partial
differential equations and accompanied by examples from biology, ecology, economics,
and medicine and agricultural, chemical, electrical, mechanical, and process engineering.
Since the 2009 edition of this book, increasing computer power led to a rapid development
in the field of virtualization. This is closely related with mathematical modeling, and we
decided to devote a new chapter on this important subject, along with new sections on big
data analysis, smoothing splines, financial mathematics, the finite volume method, sample
sessions demonstrating the numerical solution of partial differential equations (PDEs)
using OpenFOAM, a Python-based example on time series classification, crash courses
on the data analysis software R and the computer algebra system Maxima, and a crash
course on Python. The crashcourses refer to a great number of useful code examples and
templates in the book software (see below), following a unique concise paragraph-based
design that allows references like “please read §15, §101-112” in university courses.
The book relies exclusively on free-of-charge open-source software. Comprehensive book
software can be obtained at https://www.hs-geisenheim.de/mms/ and provides templates
for typical modeling tasks in thousands of code lines. The book software includes
GmLinux, an operating system specifically designed for this book with preconfigured and
ready-to-use installations of OpenFOAM, Salome, FreeCAD/CfdOF workbench, ParaView,
R, Maxima/wxMaxima, Python, RStudio, Quarto/Markdown, and other free-of-charge
open-source software used in the book.
xvi Preface
While our approach applies software to solve most of the mathematical problems,
it nevertheless attempts to put the reader mathematically on firm ground as much as
possible. Trapdoors and problems that may arise in the modeling process, in the numerical
treatment of the models, or in their interpretation are indicated, and the reader is referred
to the literature whenever necessary.
The book is organized as follows: Chapter 1 explains the principles of mathematical
modeling and simulation, providing definitions and illustrative examples of the important
concepts as well as an overview of the main types of mathematical models. After the
discussion of data-based phenomenological models in Chapter 2, the two most important
classes of mechanistic models are introduced in Chapter 3 (ordinary differential equations)
and Chapter 4 (partial differential equations). Chapter 5 on virtualization explains how
the methods presented in the previous chapters can be used to construct and study virtual
systems, followed by Chapter 6 with the aforementioned crash courses and details on the
book software.
The book is dedicated to our parents; to Birgid, Julia, Theresa, Benedikt, Lukas, Axel, and
Ulf (Kai Velten); to Louise, Carlotta, and Cornelius (Dominik M. Schmidt); and to Roman
and Till (Katrin Kahlen). We would like to thank our colleagues at Hochschule Geisenheim
University, Germany, and our research partners from all around the world for many years
of inspiring collaboration and exchange of ideas. Special thanks are due to Christopher
Bahr for his contributions to the Virtual Riesling model and for the simulation results used
for the cover of this book.
a table that is unstable due to an uneven floor. This is a technical system, and everybody
knows what must be done to solve the problem: we just have to put suitable pieces of
cardboard under the table legs. Each of us solves an abundant number of problems relating
to simple technological systems of this kind during our lifetime. Beyond this, there are a
great number of really difficult technical problems that can only be solved by engineers.
Characteristic of these more demanding problems is a high complexity of the technical
system. We would simply need no engineers if we did not have to deal with complex
technical systems such as computer processors, engines, and so on. Similarly, we would
not need scientists if processes such as the photosynthesis of plants could be understood
as simply as an unstable table. The reason why we have scientists and engineers, virtually
their right to exist, is the complexity of nature and the complexity of technological systems.
Note 1.1.1 (The complexity challenge) It is the genuine task of scientists and
engineers to deal with complex systems, and to be effective in their work, they most
notably need specific methods to deal with complexity.
The general strategy used by engineers or scientists to break up the complexity of their
systems is the same strategy that we all use in our everyday life when we are dealing with
complex systems: simplification. The idea is just this: if something is complex, make it
simpler. Consider an everyday life problem related to a complex system: A car that refuses
to start. In this situation, everyone knows that a look at the battery and fuel levels will
solve the problem in most cases. Everyone will do this automatically, but to understand the
problem-solving strategy behind this, let us think of an alternative scenario. Assume some-
one is in this situation for the first time. Assume that “someone” was told how to drive a
car, that they have used the car for some time, and now they are for the first time in a sit-
uation in which the car does not start. Of course, we also assume that there is no help for
miles around! Then, looking under the hood for the first time, our “someone” will realize
that the car, which seems simple as long as it works well, is quite a complex system. They
will spend a lot of time until they eventually solve the problem, even if we admit that our
“someone” is an engineer. The reason why each of us will solve this problem much faster
than this “someone” is of course the simple fact that this situation is not new to us. We have
experienced this situation before, and from our previous experience we know what is to be
done. Conceptually, one can say that we have a simplified picture of the car in our mind
similar to Figure 1.1. In the moment when we realize that our car does not start, we do
not think of the car as the complex system that it really is, that is, we do not think of this
conglomerate of valves, pistons, and all the kind of stuff that can be found under the hood;
Tank Battery
rather, we have this simplified picture of the car in our mind. We know that this simplified
picture is appropriate in this given situation, and it guides us to look at the battery and fuel
levels and then solve the problem within a short time.
This is exactly the strategy used by engineers or scientists when they deal with complex
systems. When an engineer, for example, wants to reduce the fuel consumption of an
engine, they will not consider that engine in its entire complexity. Rather, they will use
simplified descriptions of that engine, focusing on the machine parts that affect fuel
consumption. Similarly, a scientist who wants to understand the process of photosynthesis
will use simplified descriptions of a plant focusing on very specific processes within a single
plant cell. Anyone who wants to understand complex systems or solve problems related to
complex systems needs to apply appropriate simplified descriptions of the system under
consideration. This means that anyone who is concerned with complex systems needs
models, since simplified descriptions of a system are models of that system by definition.
Note 1.1.2 (Role of models) To break up the complexity of a system under consider-
ation, engineers and scientists use simplified descriptions of that system (i.e. models).
In 1965, Minsky gave the following general definition of a model [2, 3]:
Note 1.2.1 (Formal definitions) Note that Definition 1.2.1 is a formal definition in
the sense that it operates with terms such as object or observer that are not defined in a
strict axiomatic sense similar to the terms used in the definitions of standard mathemat-
ical theory. The same remark applies to several other definitions in this book, including
the definition of the term mathematical model in Section 1.4. Definitions of this kind
are justified for practical reasons, since they allow us to talk about the formally defined
terms in a concise way. An example is Definition 2.6.2 in Section 2.6.5, a concise formal
definition of the term overfitting, which uses several of the previous formal definitions.
The application of Definition 1.2.1 to the car example is obvious – we just have to iden-
tify B with the car driver, A with the car itself, and A∗ with the simplified tank/battery
description of the car in Figure 1.1.
But as was explained in the previous section, modeling and simulation aim at simplification,
rather than at a useless production of complex copies of a complex reality, and hence, the
contrary is true.
Note 1.2.2 (The best model) The best model is the simplest model that still serves
its purpose, that is, which is still complex enough to help us understand a system and to
solve problems. Seen in terms of a simple model, the complexity of a complex system will
no longer obstruct our view, and we will virtually be able to look through the complexity
of the system at the heart of things.
The entire procedure of modeling and simulation is governed by its purpose of problem-
solving – otherwise, it would be a mere l’art pour l’art. As [4] puts it, “modeling and simu-
lation are always goal-driven, that is, we should know the purpose of our potential model
before we sit down to create it”. It is hence natural to define fundamental concepts such
as the term model with a special emphasis on the purpose-oriented or teleological nature
of modeling and simulation. (Note that teleology is a philosophical discipline dealing with
aims and purposes, and the term teleology itself originates from the Greek word telos, which
means end or purpose [5].) Similar teleological definitions of other fundamental terms, such
as system, simulation, and mathematical model, are given below.
● Definition of a system, that is, a part of reality that pertains to this problem or question
Systems Analysis
● Identification of parts of the system that are relevant for the problem or question
Modeling
● Development of a model of the system based on the results of the system analysis step
Simulation
● Application of the model to the problem or question
● Derivation of a strategy to solve the problem or answer the question
Validation
● Does the strategy derived in the simulation step solve the problem or answer the ques-
tion for the real system?
The application of this scheme to the examples discussed above is obvious: in the car
example, the problem is that the car does not start and the car itself is the system. This
is the “definitions” step of the above scheme. The “systems analysis” step identifies the
1.2 Systems, Models, Simulations 5
battery and fuel levels as the relevant parts of the system, as explained above. Then, in
the “modeling” step of the scheme, a model consisting of a battery and a tank such as
in Figure 1.1 is developed. The application of this model to the given problem in the
“simulation” step of the scheme then leads to the strategy “check battery and fuel level”.
This strategy can then be applied to the real car in the “validation” step. If it works, that
is, if the car really starts after refilling its battery or tank, we say that the model is valid or
validated. If not, we probably need a mechanic who will then look at other parts of the car,
that is, who will apply more complex models of the car until the problem is solved.
In a real modeling and simulation project, the systems analysis step of the above scheme
can be very time-consuming. It will usually involve a thorough evaluation of the literature.
In many cases, the literature evaluation will show that similar investigations have been
performed in the past, and one should of course try to profit from the experiences made
by others that are described in the literature. Beyond this, the system analysis step usu-
ally involves a lot of discussions and meetings that bring together people from different
disciplines who can answer your questions regarding the system. These discussions will
usually show that new data are needed for a better understanding of the system and for the
validation of the models in the validation step of the above scheme. Hence, the definition
of an experimental program is also another typical part of the systems analysis step.
The modeling step will also involve the identification of appropriate software that can
solve the equations of the mathematical model. In many cases, it will be possible to use
standard software such as the software tools discussed in the next chapters. Beyond this,
it may be necessary to write your own software in cases where the mathematical model
involves nonstandard equations. An example of this case is the modeling of the press section
of paper machines, which involves highly convection-dominated diffusion equations that
cannot be treated by standard software with sufficient precision and hence needs specifi-
cally tailored numerical software [6].
In the validation step, the model results will be compared with experimental data. These
data may come from the literature or from experiments that have been specifically designed
to validate the model. Usually, a model is required to fit the data not only quantitatively
but also qualitatively, in the sense that it reproduces the general shape of the data as
closely as possible. See Section 3.2.3.4 for an example of a qualitative misfit between a
model and data. But, of course, even a model that perfectly fits the data quantitatively and
qualitatively may fail the validation step of the above scheme if it cannot be used to solve
the problem that is to be solved, which is the most important criterion for a successful
validation.
The modeling and simulation scheme (Note 1.2.3) focuses on the essential steps of mod-
eling and simulation, giving a rather simplified picture of what really happens in a concrete
modeling and simulation project. For different fields of application, you may find a num-
ber of more sophisticated descriptions of the modeling and simulation process in books
such as [7–10]. An important thing that you should note is that a real modeling and sim-
ulation project will very rarely go straight through the steps of the above scheme; rather,
there will be a lot of interaction between the individual steps of the scheme. For example,
if the validation step fails, this will bring you back to one of the earlier steps in a loop-like
structure: you may then improve your model formulation, reanalyze the system, or even
redefine your problem formulation (if your original problem formulation turns out to be
unrealistic).
6 1 Principles of Mathematical Modeling
Note 1.2.4 (Start with simple models!) To find the best model in the sense of
Note 1.2.2, start with the simplest possible model and then generate a sequence
of increasingly complex model formulations until the last model in the sequence passes
the validation step.
1.2.3 Simulation
So far we have given a definition of the term model only. The above modeling and simulation
schemes involve other terms, such as system and simulation, which we may view as being
implicitly defined by their role in the above scheme. Can this be made more precise? In the
literature, you will find a number of different definitions, for example, of the term simula-
tion. These differences can be explained by different interests of the authors. For example,
in a book with a focus on the so-called discrete event simulation, which emphasizes the
development of a system over time, simulation is defined as “the imitation of the operation
of a real-world process or system over time” [7]. In general terms, simulation can be defined
as follows:
Note that the term simulation originates from the Latin word “simulare”, which means
“to pretend”: in a simulation, the model pretends to be the real system. A similar definition
has been given by Fritzson [8] who defined simulation as “an experiment performed on
a model”. Beyond this, the above definition is a teleological (purpose-oriented) definition
similar to Definition 1.2.1, that is, this definition again emphasizes the fact that simula-
tion is always used to achieve some goal. Although Fritzson’s definition is more general,
the above definition reflects the real use of simulation in science and engineering more
closely.
1.2.4 System
Regarding the term system, you will again find a number of different definitions in the
literature, and again some of the differences between these definitions can be explained by
the different interests of their authors. For example, [11] defines a system as “a collection
of entities, for example, people or machines, that act and interact together toward the
accomplishment of some logical end”. According to [12], a system is “a collection of objects
and relations between objects”. In the context of mathematical models, we believe it makes
sense to think of a “system” in very general terms. Any kind of object can serve as a system
here if we have a question relating to that object and if this question can be answered using
mathematics. Our view of systems is similar to a definition that has been given by [13]
(see also the discussion of this definition in [4]): “A system is whatever is distinguished
as a system”. [4] gave another definition of a “system” very close to our view of systems
here: “A system is a potential source of data”. This definition emphasizes the fact that
1.2 Systems, Models, Simulations 7
a system can be of scientific interest only if there is some communication between the
system and the outside world, as will be discussed below in Section 1.3.1. A definition
that includes the teleological principle discussed above has been given by Fritzson [8]
as follows:
Input 1 Output 1
Input 2 Output 2
Input 3 Output 3
Input System Output .
.
.
Input n Output n
(a) (b)
Figure 1.2 (a) Communication of a system with the outside world. (b) General form of an
experimental dataset.
Note that there are of course situations where scientists are looking at the system
itself and not at its input–output relations, for example, when a botanist just wants to
describe and classify the anatomy of a newly discovered plant. Typically, however, such
purely descriptive studies raise questions about the way in which the system works, and
this is when input–output relations come into play. Engineers, on the other hand, are
always concerned with input–output relations since they are concerned with technology.
The Encyclopedia Britannica defines technology as “the application of scientific knowledge
to the practical aims of human life”. These “practical aims” will usually be expressible
in terms of a system output, and the tuning of system input toward optimized system
output is precisely what engineers typically do, and what is in fact the genuine task of
engineering.
1.3 Mathematics as a Natural Modeling Language 9
This simple idea, that is, the mapping of the internal mechanics of real systems into
mathematical operations, has proved to be extremely fruitful to the understanding, opti-
mization, or development of systems in science and engineering. The tremendous success
of this idea can only be explained by the naturalness of this approach – mathematical
modeling is simply the best and most natural thing one can do if one is concerned
with scientific or engineering problems. Looking back at Figure 1.2a, it is evident that
mathematical structures emanate from the very heart of science and engineering. Anyone
concerned with systems and their input–output relations is also concerned with math-
ematical problems – regardless of their preferences and regardless of whether they treat
the system appropriately using mathematical models or not. The success of their work,
however, depends very much on the appropriate use of mathematical models.
Certainly, this definition covers all kinds of mathematical models used in science and
engineering as required. But there is a problem with this definition. For example, a simple
mathematical statement such as f (x) = ex would be a mathematical model in the sense of
this definition. In the sense of Minsky’s definition of a model (Definition 1.2.1), however,
such a statement is not a model as long as it lacks any connection with some system and with
a question we have relating to that system. The above attempt of a definition is incomplete
since it pertains to the word “mathematical” of “mathematical model” only, without any
reference to purposes or goals. Following the philosophy of the teleological definitions of
the terms model, simulation, and system in Section 1.2, let us define instead:
Note that this is again a formal definition in the sense of Note 1.2.1 in Section 1.2. Again, it
is justified by the mere fact that it helps us to understand the nature of mathematical models
1.5 Examples and Some More Definitions 11
and that it allows us to talk about mathematical models in a concise way. A similar defini-
tion was given by Bender [16]: “A mathematical model is an abstract, simplified, math-
ematical construct related to a part of reality and created for a particular purpose”. Note
that Definition 1.4.1 is not restricted to physical systems. It covers psychological models as
well that may deal with essentially metaphysical quantities, such as thoughts, intentions,
feelings, and so on. Even mathematics itself is covered by the above definition. Suppose, for
example, that S is the set of natural numbers and our question Q relating to S is whether
there are infinitely many prime numbers or not. Then, a set (S, Q, M) is a mathematical
model in the sense of Definition 1.4.1 if M contains the statement “There are infinitely many
prime numbers” along with other statements which prove this statement. In this sense, the
entire mathematical theory can be viewed as a collection of mathematical models.
The notation (S, Q, M) in Definition 1.4.1 emphasizes the chronological order in which
the constituents of a mathematical model usually appear. Typically, a system is given first,
then there is a question regarding that system, and only then a mathematical model is
developed. Each of the constituents of the triplet (S, Q, M) is an indispensable part of the
whole. Regarding M, this is obvious, but S and Q are important as well. Without S, we
would not be able to formulate a question Q; without a question Q, there would be vir-
tually “nothing to do” for the mathematical model; and without S and Q, the remaining
M would be no more than “l’art pour l’art”. The formula f (x) = ex , for example, is such a
purely mathematical “l’art pour l’art” statement as long as we do not connect it with a sys-
tem and a question. It becomes a mathematical model only when we define a system S and
a question Q relating to it. For example, viewed as an expression of the exponential growth
period of plants (Section 3.10.4), f (x) = ex is a mathematical model which can be used to
answer questions regarding plant growth. One can say it is a genuine property of mathe-
matical models to be more than “l’art pour l’art”, and this is exactly the intention behind
the notation (S, Q, M) in Definition 2.3.1. Note that the definition of mathematical models
by Bellomo and Preziosi [15] discussed above appears as a special case of Definition 1.4.1 if
we restrict S to physical systems, M to equations, and only allow questions Q, which refer
to the space–time evolution of S.
Note 1.4.1 (More than “l’art pour l’art”) The system and the question relating to
the system are indispensable parts of a mathematical model. It is a genuine property of
mathematical models to be more than mathematical “l’art pour l’art”.
Let us look at another famous example that shows the importance of Q. Suppose we
want to predict the behavior of some mechanical system S. Then the appropriate mathe-
matical model depends on the problem we want to solve, that is, on the question Q. If Q is
asking for the behavior of S at moderate velocities, classical (Newtonian) mechanics can be
used, that is, M = {equations of Newtonian mechanics}. If, on the other hand, Q is asking for
the behavior of S at velocities close to the speed of light, then we have to set M = {equations
of relativistic mechanics} instead.
we apply the mathematics we have learned in schools and universities. Since everybody
computes in their everyday life, everybody uses mathematical models, and this is why it
was valid to say that “everyone models and simulates” in the preface of this book. Let us
look at a few examples of mathematical models now, which will lead us to the definitions
of some further important concepts.
Note 1.5.1 (Everyone models and simulates) Mathematical models in the sense of
Definition 1.4.1 appear whenever we perform computations in our everyday life.
In many mathematical models (S, Q, M) involving calculus, the question Q asks for the
optimization of some quantity. Suppose, for example, we want to minimize the material
consumption of a cylindrical tin having a volume of 1 l. In this case,
M = {𝜋 r 2 h = 1, A = 2𝜋 r 2 + 2𝜋 rh → min } (1.3)
can be used to solve the problem. Denoting by r and h the radius and height of the tin,
the first statement in Equation 1.3 expresses the fact that the tin volume is 1 l. The second
statement requires the surface area of the tin to be minimal, which is equivalent to a min-
imization of the metal used to build the tin. The mathematical Problem 3 can be solved if
one inserts the first equation of 1.3 into the second equation of 1.3, which leads to
2
A(r) = 2𝜋 r 2 + → min (1.4)
r
1.5 Examples and Some More Definitions 13
This can then be treated using standard calculus (A′ (r) = 0, etc.), and the optimal tin
geometry obtained in this way is
√
1
r= 3 ≈ 0.54 dm (1.5)
2𝜋
√
3 4
h= ≈ 1.08 dm (1.6)
𝜋
Note 1.5.3 (A main benefit) The reduction of the information content of complex
systems in terms of reduced systems (Definition 1.5.2) is one of the main benefits of math-
ematical models.
14 1 Principles of Mathematical Modeling
A formal definition of the reduced system Sr can be given in two steps as follows:
This means that the state variables describe the system properties we are really interested
in, while the system parameters describe the system properties needed to obtain the state
variables mathematically. Although we finally need the state variables to answer Q, the
information needed to answer Q is already in the system parameters, that is, in the reduced
system Sr . Using Sr , this information is expressed in terms of the state variables by means
of mathematical operations, and this is then the final basis to answer Q. For example, in
the tank problem above we were interested in the mass of the substance; hence, in this
example we have one state variable, that is, n = 1 and s1 = X. To obtain s1 , we used the
concentration c; hence, we have one system parameter in that example, that is, m = 1 and
p1 = c. The reduced system in this case is Sr = {c}. By definition, the reduced system con-
tains all the information about the system that we need to get the state variable, that is, to
answer Q. In the tin example, we needed the surface area of the tin to answer Q, that is, in
that case, we had again one state variable s1 = A. On the other hand, two system parame-
ters p1 = r and p2 = h were needed to obtain s1 , that is, in this case, the reduced system is
Sr = {r, h}.
Let us look at another example. In Section 3.10.4 below, a plant growth model will be dis-
cussed, which is intended to predict the time evolution of the overall biomass of a plant. To
achieve this, none of the complex details of the system “plant” will be considered except for
its growth rate. This means the complex system S = “plant” is reduced to a single param-
eter in this model: the growth rate r of the plant. In the above notation, this means we
have Sr = {r} (Figure 1.4). It is not necessary to be a botanist to understand how dramatic
this information reduction really is: everything except for the growth rate is neglected,
including all kinds of macroscopic and microscopic substructures of the plant, its roots,
Figure 1.4 (a) Potted plant. (b) The same potted plant
written as a reduced system.
Sr = {r }
(a) (b)
1.5 Examples and Some More Definitions 15
its stem, its leaves, as well as its cell structure, all the details of the processes that happen
inside the cells, and so on. From the point of view of such a brutally simplified model, it
makes no difference whether it is really concerned with the complex system “plant” (see
also Sections 5.2 and 5.3 for more details), with some shapeless green pulp of biomass that
might be obtained after sending the plant through a shredder, or even with entirely other
systems, such as a bacteria culture or a balloon that is being inflated.
All that counts from the point of view of this model is that a growth rate can be assigned
to the system under consideration. Naturally, botanists do not really like this brutal kind of
model, which virtually sends their beloved ones through a shredder. Anyone who presents
such a model at a botanists’ conference should be prepared to hear a number of questions
beginning with “Why does your model disregard…”. At this point we already know how to
answer this kind of question: we know that according to Definition 1.4.1, a mathematical
model is a triplet (S, Q, M) consisting of a system S, a question Q, and a set of mathematical
statements M, and that the details of the system S that are represented in M depend on
the question Q that is to be answered by the model. In this case, Q was asking for the time
development of the plant biomass, and this can be sufficiently answered based on a model
that represents the system S = “plant” as Sr = {r}. Generally one can say that the reduced
system of a well-formulated mathematical model will consist of no more than exactly those
properties of the original system that are important to answer the question Q that is being
investigated.
Listing 1.1 Solution of the tin problem, Equation 1.4 (cf. book software Code Tin.mac).
1: A(r):=2*%pi*rˆ2+2/r;
2: define(A1(r),diff(A(r),r));
3: define(A2(r),diff(A1(r),r));
4: res:solve(A1(r)=0);
5: res[3],numer;
6: A2(r),res[3],numer;
7: A2(r)>0,res[3],pred;
8: solve(%pi*rˆ2*h=1,h),res[3],numer;
9: mms_real(e):= block ([rsol: []],for r in ratsimp(rectform(e)) do (
10: if freeof(%i,r) then rsol: cons(r,rsol)),rsol)$
11: mms_real(res);
16 1 Principles of Mathematical Modeling
2
(%o1) A (r) := 2πr 2 +
r
2
(%o2) A1 (r) := 4πr –
r2
4
(%o3) A2(r) := + 4π
r3
√ 3 %i – 1 √ 3 %i + 1 1
r= ,r=– ,r=
(%o4)
24/3 π1/3 24/3 π1/3 21/3 π1/3
(%o5) r = 0.5419260701392891
(%o6) 37.69911184307752
(%o7) true
(%o8) [h = 1.083852140278577]
1
(%o10) r=
21/3 π1/3
_
Lines 1–3 of the code define the function given in Equation 1.4 (denoted A(r)) and its
first and second derivatives (denoted A1(r) and A2(r)). Cf. §20 ff in the Crashcourse
Maxima for an explanation of function and derivative commands. The function A(r) and
its derivatives computed in lines 1–3 appear in the lines labeled (%o1)-(%o3) of the
wxMaxima output shown in Figure 1.5.
Line 4 of Listing 1.1 solves equation A′ (r) = 0 as required by standard calculus for the
optimization of A (cf. §15 of the Crashcourse Maxima for more information on the solve
command). The result appears in the line labeled (%o4) of Figure 1.5 as a list of three
solutions. As can be seen, the first two solutions involve the imaginary number denoted %i
in Maxima. These solutions are thus complex numbers and irrelevant for the tin problem.
The third solution is the correct, real-valued solution of the problem.
Line 5 of Listing 1.1 refers to the solution list that has been assigned to the variable res
in line 4, takes the third solution using notation res[3], and applies Maxima’s numer
option to enforce the decimal number format appearing in output line (%o5) of Figure 1.5
(cf. §12 of the Crashcourse regarding options in Maxima). This corresponds to the solution
reported above in Equation 1.5 as r = 0.54
In the standard optimization procedure of calculus, the second derivative is used to
decide whether r = 0.54 … is a maximum or minimum. This is done in line 6, which inserts
the third solution res[3] into the second derivative and writes the result in numerical for-
mat, cf. the output line labeled (%o6) of Figure 1.5. The resulting value A′′ (0.54 …) ≈ 37.7
is positive, and hence r = 0.54 … dm minimizes the material usage as required. Line 7
checks the validity of A′′ (0.54 …) > 0 using Maxima’s pred option (cf. §39 in the Crash-
course Maxima), which yields true in output line (%o7) (cf. Figure 1.5), confirming
again that r = 0.54 … dm is a minimum.
1.5 Examples and Some More Definitions 17
Line 8 of Listing 1.1 uses the solution res[3] to compute tin height h using the first
equation of Model 1.3, which gives h ≈ 1.08 dm corresponding to Equation 1.6, cf. output
(%o8) in Figure 1.5. Finally, lines 9–11 demonstrate how real values can be automatically
extracted from solution lists. Lines 9 and 10 define a function mms_real extracting real
values from lists using a for loop construction (cf. §40 ff. in the Crashcourse Maxima).
Line 11 applies this command to the solution list res obtained in line 4, giving the real
solution discussed above (cf. output (%o10) in Figure 1.5).
The tin example shows another important advantage of mathematical modeling. After
the tin problem was formulated mathematically (Equation 1.4), the powerful and well-
established mathematical methods of calculus became applicable. Using the appropriate
software (see Listing 1.1), the problem could then be solved with little effort. Without the
mathematical model for this problem, on the other hand, an experimental solution of this
problem would have taken much more time. In a similar way, many other problems in sci-
ence and engineering can be solved effectively using mathematics. From the point of view
of science and engineering, mathematics can be seen as a big resource of powerful meth-
ods and instruments that can be used to solve problems, and it is the role of mathematical
models to make these methods and instruments applicable to originally nonmathemati-
cal problems. Figure 1.6 visualizes this process. The starting point is a real-world system
S together with a question Q relating to S. A mathematical model (S, Q, M) then opens up
18 1 Principles of Mathematical Modeling
the way into the “mathematical universe”, where the problem can be solved using power-
ful mathematical methods. This leads to a problem solution in mathematical terms (A★ ),
which is then translated into an answer A to the original question Q in the last step.
As the figure shows, the mathematical model virtually controls the “problem-solving
traffic” between the real and mathematical worlds, and hence, its natural position is located
exactly at the borderline between these worlds. The role of mathematics in Figure 1.6 can
be described like a subway train: since it would be a too long and hard way to go from the
system S and question Q to the desired answer A in the real world, smart problem solvers
go into the “mathematical underground”, where powerful mathematical methods provide
fast trains toward the problem solution.
Problem 1:
Which volumes of fluids A and B should be mixed to obtain 150 l of a fluid C that contains
70 g l−1 of a substance if A and B contain 50 and 80 g l−1 , respectively?
For this simple problem, many of us will immediately write down the correct equations:
x + y = 150 (1.7)
where x [l ] and y [l ] are the unknown volumes of the fluids A and B. For more complex
problems, however, it is good to have a systematic procedure to set up the equations. A well-
proven procedure that works for a great number of problems can be described as follows:
1.5 Examples and Some More Definitions 19
Let us apply this to Problem 1 above. In step 1 and step 2, we would ascertain that Problem 1
asks for two unknowns, which can be defined as
● x: volume of fluid A in the mixture [ l]
● y: volume of fluid B in the mixture [ l]
These steps are important because they tell us about the unknowns that can be used in
the equations. As long as the unknowns are unknown to us, it will be hard to write down
meaningful equations in step 3. Indeed, it is a frequent beginner’s mistake in mathematical
modeling to write down equations, which involve unknowns that are not sufficiently well
defined. People often just pick up symbols that appear in the problem formulation – such
as A, B, C in problem 1 above – and then write down equations like
50A + 80B = 70 (1.9)
This equation is indeed almost correct, but it is hard to check its correctness as long as
we lack any precise definitions of the unknowns. The intrinsic problem with equations
such as Equation 1.9 lies in the fact that A, B, C are already defined in the problem formu-
lation. There, they refer to the names of the fluids, although they are (implicitly) used to
express the volumes of the fluids in Equation 1.9. Thus, let us now write down the same
equation using the unknowns x and y defined above:
50x + 80y = 70 (1.10)
Now the definitions of x and y can be used to check this equation. What we see here
is that on the left-hand side of Equation 1.10, the unit is (grams), which results from the
multiplication of 50 g l−1 with x [l]. On the right-hand side of Equation 1.10, however, the
unit is grams per liter. So we have different units on the different sides of the equation,
which proves that this is a wrong equation. At the same time, a comparison of the units
may help us to get an idea of what must be done to obtain a correct equation. In this case,
it is obvious that a multiplication of the right-hand side of Equation 1.10 with some quan-
tity expressed in liters would solve the unit problem. The only quantity of this kind in the
problem formulation is the 150 l volume, which is required as the volume of the mixture,
and multiplying the 70 in Equation 1.10 with 150 indeed solves the problem in this case.
Note 1.5.8 (Check the units!) Always check that the units on both sides of your
equations are the same. Try to “repair” any differences that you may find using appro-
priate data of your problem.
20 1 Principles of Mathematical Modeling
Note 1.5.9 (Where are the equations?) The statements of the problem formulation
that can be translated into mathematical statements, such as equations, inequalities,
and so on, are characterized by the fact that they impose restrictions on the values of the
unknowns.
Let us analyze some of the statements in Problem 1 above in the light of this strategy:
x + y = 150 (1.11)
Statement 2 and statement 3, on the other hand, impose no restriction on the unknowns.
Arbitrary values of x and y are compatible with the fact that fluids A and B contain 50 and
80 g l−1 of the substance, respectively. Statement 4, however, does impose a restriction on
x and y. For example, given a value of x, a concentration of 70 g l−1 in fluid C can be real-
ized only for one particular value of y. Mathematically, statement 4 can be expressed by
Equation 1.8 above. You may be able to write down this equation immediately. If you have
problems to do this, you may follow a heuristic (i.e. not 100% mathematical) procedure,
where you try to start as close to the statement in the problem formulation as possible. In
this case, we could begin with expressing statement 4 as
This leads to
{Mass of substance in fluid A} + {Mass of substance in fluid B}
= 70 (1.14)
150
The masses of the substance in A and B can be easily derived using the concentrations
given in Problem 1 above:
50x + 80y
= 70 (1.15)
150
1.5 Examples and Some More Definitions 21
This is Equation 1.8 again. The heuristic procedure that we have used here to derive this
equation is particularly useful if you are concerned with more complex problems where it
is difficult to write down an equation like Equation 1.8 just based on intuition (and where
it is dangerous to do this since your intuition can be misleading). Hence, we generally
recommend the following:
Note that what we have described here corresponds to the systems analysis and model-
ing steps of the modeling and simulation scheme in Note 1.2.3. Equations 1.7 and 1.8 can
be easily solved (by hand and …) on the computer using Maxima’s solve command as
was described in Section 1.5.2 above. In this case, the Maxima command (cf. §15 in the
Crashcourse Maxima in Section 6.2)
solve([x+y=150,50*x+80*y=70*150]);
As can be seen, the result is written in a nested list structure (lists are written in the form
“[a, b, c,…]” in Maxima): the inner list [x = 50, y = 100] gives the values of
the unknowns of the solution computed by Maxima, while the outer list brackets are nec-
essary to treat situations where the solution is nonunique (see the example in Section 1.5.2
above).
Problem 2:
Suppose the fluids A, B, C, and D contain the substances S1 , S2 , and S3 according to the
following table (concentrations in grams per liter):
A B C D
What is the concentration of S3 in a mixture of these fluids that contains 75% (percent
by volume) of fluids A and B and 4 and 5 g l−1 of the substances S1 and S2 , respectively?
22 1 Principles of Mathematical Modeling
Referring to step 1 and step 2 of the three-step procedure described in Note 1.5.7, it is
obvious that we have only one unknown here, which can be defined as follows:
Each of these statements excludes a great number of possible mixtures and thus imposes
a restriction on x. Beginning with statement 1, it is obvious that this statement cannot be
formulated in terms of x. We are here in a situation where a number of auxiliary variables
are needed to translate the problem formulation into mathematics.
Note 1.5.11 (Auxiliary variables) In some cases, the translation of a problem into
mathematics may require the introduction of auxiliary variables. These variables are
“auxiliary” in the sense that they help us to determine the unknowns. Usually, the prob-
lem formulation will provide enough information such that the auxiliary variables and
the unknowns can be determined (i.e. the auxiliary variables will just increase the size
of the system of equations).
a + b = 0.75 (1.16)
and
Based on the information provided in the above table (and again following a similar
procedure as in the previous section), these equations translate to
and
a+b+c+d=1 (1.27)
Again, this system of equations can be solved similar to above using Maxima. In the
Maxima program Mix1.mac in the book software (see Section 6.4), the problem is solved
using the following code:
5000 l B
α
4000 l r
r−h
3000 l E
x
2000 l A C
h
1000 l D L
(a) (b)
Figure 1.7 (a) Tank front side with volume labels. (b) Unknowns and auxiliary variables of the tank
labeling problem.
decimal numbers in practice. To achieve this, the numer command is applied in line 8 of
Listing 1.2 and yields output 1.29, using the Maxima’s option notation explained in §12 of
the Crashcourse Maxima (cf. Section 6.2). So we can finally say that the solution of Problem
2 is x ≈ 1.43 g l−1 , which is the approximate concentration of S3 in the mixture.
V(h) = Vf (1.30)
where ACD (square decimeters) corresponds to the surface at the front side of the tank that
is enclosed by the line segments AC, CD, and DA. ACD can be expressed as
This code solves the tank labeling problem by assuming a 10 000-l tank of length L = 2 m
based on Equation 1.37. Equation 1.37 appears in line 5 of the code, with its right-hand
side replaced by i*1000, which successively generates 1000, 2000, 3000, and 4000 as the
right-hand side of the equation due to the for command applied in line 3, so the problem
is solved for 1000, 2000, 3000, and 4000 l of filling volume in a single run of the code. What
the for …thru …do command in line 3 precisely does is this: it first sets i = 1 and then
executes the entire code between the brackets in lines 3 and 8, which solves the problem
for Vf = 1000 l; then, it sets i = 2 and executes the entire code between the brackets in lines
2 and 8 again, which solves the problem for Vf = 2000, and so on until the same has been
done for i = 4 (the upper limit given by “thru” in line 1). More information on the for-
loop construction can be found in §40 ff. of the Crashcourse Maxima (cf. Section 6.2).
Note that the arguments of the find_root command are in lines 5 and 6, between the
brackets in lines 4 and 6. Its first argument is the equation that is to be solved (line 5) fol-
lowed by three more arguments in line 6: the variable to be solved for (h in this case) and
26 1 Principles of Mathematical Modeling
upper and lower limits for the interval in which the numerical algorithm is expected to
look for a solution of the equation (0 and r in this case). Usually, reasonable values for
these limits can be derived from the application – in this case, it is obvious that h > 0, and it
is likewise obvious that we will have h = r for 5000-l filling volume since a 10 000-l tank is
assumed, which means that we will have h < r for filling volumes below 5000 l. The print
command prints the result to the computer screen. Note how text, numbers, and variables
(such as the variable res that contains the result of the find_root command, see line 4)
can be mixed in this command. Since the print command is a part of the for …thru
… do environment, it is invoked four times and generates the following result:
Label for V = 1000 1: 3.948086422946864 dm
Label for V = 2000 1: 6.410499677168014 dm
Label for V = 3000 1: 8.582542383270068 dm
Label for V = 4000 1: 10.62571600771833 dm
More information on find_root can be found in §18 ff. of the Crashcourse Maxima
(cf. Section 6.2).
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