Computational model to aid design analytical decisions for the

obtaining of synthetic chemicals

ALFREDO PASCUAL-BERNAD, JUAN MANUEL GARCÍA-CHAMIZO, MARIO NIETO-HIDALGO
Universidad de Alicante
Departamento de Tecnologı́a Informática y Computación
Carretera San Vicente del Raspeig s/n 03690 San Vicente del Raspeig, Alicante
SPAIN
{apascual, juanma, mnieto}@dtic.ua.es http://www.dtic.ua.es

Abstract: The process of obtaining chemicals makes necessary to determine the set of ingredients and synthetic
threads or events that have taken place. Find both ingredients and threads, is the result of a collection of decisions
made and based on the requirements (costs, availability of reagents, process time, energy balances, etc.). From
a conceptual standpoint, it is a design problem which can be solved by analytical scheme of decision making.
Therefore, the particular solution is to establish a solution tree pruning to keep only one way to obtain the sub-
stance. Computational science has provided concepts and methods that support the design decisions of this kind
of processes. In this paper, we propose a computational model for the design assistance based on this model.
The solution is modular and is organized as a tree structure whose nodes are successively simpler sub-problems.
Ordering of the sequence of decisions is the result of setting precedence relationships between the decisions that
correspond to each module (represented by a tree node structure).

Key–Words: Computational chemistry, software architecture, structural tree, essential triplet, decision heuristics,
synthetic chemicals

1 Introduction The problem of making design decisions that re-

The chemical synthesis is the problem repository of
chemical science. These synthesis processes put in
game aspects of the nature of substances, characteri-
zation of potential ingredients and phenomenology of
the reactions which have to take place. So, the cen-
tral problem of chemical engineering is to obtain sub-
stances which have industrial interest; as well as as-
pects indicated in the preceding paragraph, the prob-
lem incorporates aspects like profitability, sustainabil-
ity and, in general, the whole context of occurrence of
processes.
This framework of issues, circumstances, actions
and events is complex. Far from the optimal solution,
what can hope for is to find good enough solutions, i.e.
optimized. Being of type NP-complete, the problem
of decision-making underlying the chemical synthesis
has a solution that is beyond the capability expected
systematization of mathematics. So, is appropriate
to resort to the incorporation of heuristics specific to
computer science.
We seek to develop software architectures with
support for decision making, to design processes to
obtain chemical test substances. We can define the
chemical processes as consisting of activities, prop-
erly organized, which form chemical phenomena.
quire software systems architecture has undergone
considerable development [1]–[4].
The practice of computer science uses the sci-
entific progress that has provided over the past cen-
tury meta-science (axiomatization of theories, model-
ing paradigm, corroborating legitimacy, etc..) as tools
for inspiration for solutions to design problems and
mills systems [5], [6].
From a computational approach, we consider the
problem of designing methods to obtain chemicals as
a case of the activity of ”know”. It is the notion that
you get to the question ”why” we want to serve some-
thing, or why we want its knowledge. And it refers to
the performance or functionality that has that knowl-
edge, in this case the synthesis of the substance.
Our problem has a nature of process or method,
and we are interested above all ”know how” because
of it specifies the ”know”. This is made with the re-
striction of knowledge when it contains the constitu-
tive aspect leading to the service or function, i.e. rel-
ative to the structure and organization. It combines in
itself two aspects of ”know”: notion and operational.
By ”know how”, i.e. knowledge about the facts or
things created with this increased role of the human
intellect, is what we call ”knowledge”.

Figure 1: Schematic design of a chemical process
It still remains the action ”know how to do,” that
we might express as ”know how”. The meaning is
to produce the synthesis of the chemical. It includes,
therefore, the activity of conceiving the ingredients
which chemical reactions will lead to solving the
problem. To the questions ”why” and ”how” above,
it adds the question ”how” whose responses give no-
tice of the ingredients, the constitution and usefulness
of the facts or things.
There is a requirement which suggests that the so-
lution is constructive, as directly relevant to the design
of chemical process, and equivalent to the question ”to
do”, answering ”to know how to do.” Reply to ”to do”
is to make design decisions through an analytical pro-
cess. Once the design of a chemical process analyt-
ically, its implementation may consist in a synthetic
process that is contained in the ”know how to do” re-
sulting from the design itself.
In addition to questions that lead to the concep-
tion of the process, it corresponds to answer questions
related to the context of the ”when” (produce method-
ological work plans, time, etc..), ”who” will do (which
give us the criteria for defining the work teams), ”how
much” (clearly concerned with the budgetary aspects),
and many others.
Figure 1 shows schematically the process of de-
signing a chemical process: starting from a concept,
the task is to conceive the chemical process in all
its aspects (design) to get a guide (implementation
project) to the test compound (realization). Many are
the proposals to provide environments to aid design
decisions [7]–[11].
2 Classification of Design Factors of
a Chemical Process
The specification of the test substance contains, ex-
plicitly or implicitly, the requirements to be met by the
chemical process of obtaining it. Shares of chemical
process design must aim to meet the specified require-
ments, together with all other factors to be involved in
the chemical process [12], [13].
Indeed, the statement ”come from the require-
ments of the problem” provides a first classification
of the factors involved in chemical process design, so
that you get two kinds of factors: essential and cir-
cumstantial.
The essential factors of the chemical process de-
sign part of the intimate nature of it (the performance
of the compound, its structure, etc..), Ie the factors
constituting the result. For example, are essential fac-
tors in the development of ”water substance” hydro-
gen atoms, the reaction pressure, the ratio of the mix-
ture of ingredients, the heat put into play; among other
Situational factors are who make the context of
chemical process design (cost, author, time plan, lo-
cation, etc..).
In general, the set of decision factors is:
θ = {pressure, temperature, proportion,
concentration, velocity, catalysis,
ingredients, sub − products, targetcompound,
price, placeof production...} (1)
The essential factors, clearly, are:
ε = {pressure, temperature, proportion,
concentration, velocity, catalysis,
ingredients, sub − products, targetcompound} (2)
Situational factors are:
Γ = {price, placeof production} (3)
Formally, the sentence ”come from the require-
ments of the problem” defines an equivalence relation
among the factors making the chemical process de-
sign and, therefore, provides a partition between these
factors.
We assume that the set of design factors of the
process is:
Φ ≡ {ϕ1 , ϕ2 , ϕ3 , ...ϕi , ...ϕn } (4)
The linkage of each design factor is the chemical
process or a part thereof, or in which context is a fac-
tor. If the engineer found that one factor is likely to
be considered equally essential as circumstantial fac-
tor will have to decide the allocation of a value (by
definition). This purity that may seem inconvenient in
practice provides a powerful heuristic decision. Let
us assume that the price of a compound is a circum-
stantial factor from the usual approach, however, if
the feasibility of obtaining the compound on the price,
there will clearly be regarded as an essential and only
essential factor.
Having made these considerations, the demon-
stration that the sentence ”come from the require-
ments of the problem” establishes an equivalence re-
lation among the factors making the chemical process
design is sufficiently immediate and therefore we have
ignored in this document.
So, we have:
θ =ε∪Γ (5)
ε ∩ Γ = {} (6)
Φ/R = {ε, Γ} (7)
We formally justified application of the tech-
nique ”divide et vinces” to the problem of making
design decisions in a chemical process, obtaining
two sub-problems of smaller size: the essential sub-
problem on essential design factors, and the context
sub-problems, which refers to the situational factors
that shape the environment in which chemical process
takes place.
3 The Essential Factors
The essential factors, as we have said incorporating
aspects ”technology”, ”organization” and ”benefits”
that are recognized in the processes. The answer to
”how” to give effect to a process determined technol-
ogy to use, i.e., the components of the process: ac-
tions. The answer to ”how to” encompasses the pro-
cesses structure and the organization that are to com-
pose actions. Reply to ”why” we want the process es-
tablishes the aspects of performance. Obviously, the
latter is the overall level resolutions and decisions, as
such, is essentially to established requirements.
3.1 Classification of the Essential Factors
The essential factors of chemical processes can be de-
scribed as intrinsic factors, i.e. stocks and the entities
over which actions occur. Or may be factors involved
on the structure of processes and guidelines concern-
ing relationship between actions. Or are the explicit
factors, those that express the functionality that ex-
hibit chemical processes through its interface with the
world.
The sentence ”degree of substantiality” of a fac-
tor in relation to the aforementioned process defines
the equivalence relation between the essential factors.
Similarly as stated in the case of the factors creating
processes in general, if an essential factor to be con-
sidered equally supported as belonging to more than
one class, will be decided by definition, assigning
it to one of them. For example, a genuinely intrin-
sic factor, such as the ingredients of a reaction, you
agree to be defined as explicit factor if these consti-
tute a pre-determined design of chemical processes
[14], [15]. This would apply to design the process
to absorb carbon dioxide using lime, lime, an ingre-
dient that could be described as intrinsic factor, will
be classified as an explicit factor in this process be-
cause the requirements explicitly state that part lime
the process. Therefore, include lime, far from being
decidable, introduces a direct pruning the tree of pos-
sible processes that absorb carbon dioxide.
All the key factors are:
ε ≡ {1 , 2 , 3 , ...i , ...m }, , (8)
i = ϕi , m ≤ n
The demonstration that the ratio is equivalence,
it’s so simple enough that has not been included.
The consequence is that all of the essential fac-
tors to be partitioned to support the relevance criteria
to be accorded each factor. The definition of these
criteria of relevance is a systematic tool making de-
sign decisions. The degree of substantiality can be set
according to different criteria and different classifica-
tions result.It is especially interesting considering the
particular case of the three ranks of substantiality we
mentioned in the preceding paragraphs because that
classification of the essential difference in the factors
of the architecture of the structure (since both of the
technology).
ε = A ∪ E ∪ T, , (9)
A ∩ E = A ∩ T = E ∩ T = {} (10)
ε/GS = {A, E, T } (11)
The essential design sub-problem admits, there-
fore, be broken down into three subproblems, each of
which specializes in the areas of architecture (includes
explicit factors can be identified by asking ”why”),
technology (the intrinsic factors obtained by asking
”how”) and structure (the factors involved, the ques-
tion ”how”).
A = {targetcompound, sub − products...} (12)
E = {proportion, velocity,
concentration, velocity, catalysis...} (13)
T = {ingredients, pressure, temperature...} (14)
Therefore, the essential factors of production of
a device may be obtained by what might be called
”triplet essential”.
T ripletEssential = hA, E, T i (15)
3.2 Management of the Essential Factors
It is pertinent to question the desirability of finding
criteria for the proper sequence to proceed. To this
end, the ”causality” can establish a relationship of or-
der, whose simple proof was not transcribed in all the
classes derived from the degree of substantiality are
essential factors in knowledge.
A key factor is the cause of (or precedes) another
one if it participates in the construction of the second.
Every factor is the cause of itself.
∀i , j ∈ ε, , ([(i )]) ⇒ j ) ⇒ i ≺ j (16)
The semantics of causality produces ultimately an
expression of subordination between the three kinds
of essential factors:
T ≺E≺A (17)
The sequence features, structure and technology
is to establish the performance that has the talent
to meet with the task of achieving this functionality,
decide on the appropriate use and organization ulti-
mately wants to know what it is and how elaborate
ingenuity decide what are the right ingredients to get
it. It is the action sequence that corresponds to the an-
alytical methodology for the design of chemical pro-
cesses, which should be ”top down”. The analytical
method is causally consistent.
A → E → T, , AET (18)
4 Generalization of the Structural
Tree
The objective of this paper is applied to provide the
conceptual basis for the development of a support-
ive environment for decision making modular design
[16]–[18].
The tree structure and sequence of actions estab-
lished by the triplet are the essential core of a recur-
sive strategy to support that environment. Just con-
sider the structural tree leaves obtained to a step in
the design process of the chemical process, which are
sub-problems, in turn, as problems in themselves and
solve them according to their own essential triplet.
Recursively, the process continues until leaves whose
solution is known. The sequence of design decisions
due to the pattern of causation or precedence of atten-
tion that corresponds to the kinds of design factors of
the chemical process.
The solution obtained by this procedure, as it ig-
nores the specifics of the problem starting, leaves you
far from optimal. Therefore, in the subsections that
follow, we propose an alternative strategy for that spe-
cific aspects of the problem will be of assistance in
making design decisions.
4.1 Problem Dependent Decision Process
In this section we add the tree level structural spec-
ification based on criteria that are based on specific
aspects of the chemical process we are interested in
design. For each node of the last level is required to
propose an equivalence relation which allows further
divided into nine sub-problems. Iteratively, the pro-
cess continues until the sub-problems represented by
the tree’s leaves are known solution.
On the set of factors may define a node poten-
tially more of an equivalence relation and will need to
choose one of them to continue building the tree struc-
ture. This choice will influence what the solution is fi-
nally. This circumstance provides heuristic optimiza-
tion design proposal, whose essence is to evaluate the
characteristics of various structural sub-trees resulting
resolution whichever is the equivalence relation that is
used at each level and the sequence actions.
In the absence of equivalence relations between
all of the essential factors of the sub-problem corre-
sponding to a given node, you can use other criteria
(pseudo-relations) approximations leading to qualify-
ing not disjoint. The resulting algebraic structure is a
graph.
As for the sub-problems that arise in applying
each new equivalence relation, spatial corresponding
set of classes will determine the sequence of actions
to follow in the decision making process to propose
the solution to the problem.

4.2 The Design Context

The identification of situational factors may be re-
sponding to questions about context implicit in the
”to do”, that is, remaining after excluding those of the
triplet essential. By analogy, we call ”contextual tu-
ple” a collection of questions to understand.
hwhy, when, who, howmuch, wherei
The tuple context potentially can cover a wide
area and include factors unique to specific questions
or problems. In the general case is considered ade-
quate contextualization comprising a compendium of
phrases descriptive of the motivation behind the cre-
ation of knowledge, the time frame envisaged for the
plan to propose the solution process and to validate the
result, the description of the team the budget, the real-
ization of the equipment and facilities, and indicators
of the progress of creative actions.
Unlike the case of the essential factors, it is easy Figure 2: Tree structural design of the production sys-
to understand that it is pointless to propose a general tem of a chemical plant. Solution based on the equip-
criterion qualifying questions in the context tuple by ment required.
its very nature.
For the sake of this systematic care while method-
ological consistency, the option is to undertake the
sub-problem context of solving a problem and, in turn,
a problem. From there, proceed recursively. Situa-
tional factors that are most relevant for solving each
particular problem will be to acquire the quality of es-
sential factors of the problem explicit contextual, and
so on.

5 Environment to Support Design

Decisions
Since the proposal of the preceding paragraphs we
have developed a prototype computer tool to aid de-
sign decisions chemical processes. From the require-
ments in the process specification problem, we define
the variables that characterize them and their value
ranges. For each of the variables define an equiva-
lence relation and we obtain the quotient set.

5.1 Case Study

The case that we propose corresponds to a production Figure 3: Tree structural design of the production sys-
system chemical plant, which consists of a chemical tem of a chemical plant. Solution based on the mix-
reactor in which equipment asset depends on the func-
ture.
tionality that you want to assign.
By example, if the reaction mixture is homoge-
neous and flow works continuous, then it is only nec-
essary to activate the chemical reactor. However, if the
reaction mixture is heterogeneous or if one of the em-
ployment opportunities is one contemplates discontin-
uous load reactor, then it is necessary to activate other
instances of equipment to ensure the viability of the
process. Figures 2 and 3 show two possible struc-
tural tree to solve the problem.
6 Conclusion
We were able to reach a solution to the problem, al-
ways from a functional specification of the require-
ments must meet. Clearly defined key factors and also
circumstantial, we could also justify making the se-
quence decisions related to these two classes of fac-
tors surrounding our problem.
The next step is obvious: the generalization of
the procedure, so that we provide solvent technique
in making analytical design decisions to obtain syn-
thetic products chemicals. Applied successively to
parts of the problem of such a design, and the sub-
problems are obtained that conform to achieving con-
trol of the issue. Since the implementation of this pro-
totype computing environment decision support has
been demonstrated by a case potential of study.
The solution provided the design of working con-
ditions in a chemical synthesis, without having to be
the optimal, it leaves open the door to work to opti-
mize the solution. It resorts to the need to establish
criteria justified, and propose an objective function.
Finally, the formal framework presented in this
paper is the core of a broader approach that aims to
provide conceptual support for the creation of scien-
tific knowledge and linking bodies of knowledge of
ICT to those who make up the Chemistry.
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