Modeling and
simulation in
chemical engineering
WEEK ONE
Eng. M.Sc. Manuel A. Figueredo
Outline
• Course Presentation
• Group Activity 1
• What is Chemical Process Simulation?
• Applications.
• Process Design, Synthesis and Refining
• Historical Review
• Strategies
Presentación y Normas de
Convivencia*
• Introducción y Presentación del Curso
• Lectura del Programa
• Asistencia
• Extensión de los talleres
• Presentación Individual y expectativas del curso.
• A INICIAR!!!!!!!!
*In spanish for clarity's sake
Reglas de Convivencia*
• El curso obedece el reglamento de la universidad.
• La asistencia es de carácter OBLIGATORIO, de acuerdo
a lo establecido en el reglamento de la Universidad. Se
tomará lista 15 min después de la hora de inicio de la
clase. Si no se encuentra, se aplicará la falla de dos (2)
horas. La toma de la asistencia quedará a criterio del
profesor (quiz, llamado a lista, etc.)
• En caso de no tomar una prueba o trabajo por falla o
excusa, esta se debe tramitar con la Secretaría
Académica. Es quien tomará la decisión de aceptarla o
rechazarla.
*In spanish for clarity's sake
Reglas de Convivencia*
• Se podrá hacer uso de herramientas tecnológicas que considere
necesarias. Para el curso y los trabajos a presentar debe usar:
– ASPEN Plus y Hysys versión 9,0 (instalada actualmente en la
Universidad).
– Hoja de Cálculo EXCEL (v 2013).
– Cualquier herramienta de análisis numérico (MatLab, Octave, Aspen
Custom Modeler, Python, etc).
– GAMS (Versión Libre)
• En el caso de SOSPECHA de fraude (Principio de Confianza en ustedes):
– Calificación de cero en el trabajo y reporte a la universidad.
• No contestar el celular en clase. Si lo hace, hágalo fuera del aula de clase
• Prohibido el consumo de alimentos en clase. Bebidas moderadas.
*In spanish for clarity's sake
Reglas de Convivencia*
• Para los talleres:
– Entrega de los documento en PDF
– Tienen una extensión máxima y una estructura:
Resumen Ejecutivo, Resultados y Análisis,
Conclusiones, Bibliografía. Esto influye en la
calificación
• Prohibido grabar las clases
• Las intervenciones y los debates deben ser
completamente respetuosos entre sí.
*In spanish for clarity's sake
Reglas de Convivencia*
• Calificaciones:
– Debate abierto y respetuoso si hay discrepancias en
las notas de los trabajos… pero con argumentos.
– La nota obtenida al final del curso es definitiva. NO
SE HACEN CAMBIOS.
• Conformación de Grupos
– De conformación aleatoria. Se cambiarán a lo largo
del semestre.
– Sepa manejar los conflictos internos. Escálelos
adecuadamente si no hay mas alternativas.
*In spanish for clarity's sake
Grupal Activity 1
• Read the following:
http://servicios.educarm.es/templates/portal/ficheros/webs
Dinamicas/30/juegocerveza.pdf
• Make groups physically separated (4 people). One of the
member will create a game in the following direction:
https://beergame.pipechain.com/
• Read Instructions in
http://www.masystem.com/o.o.i.s/1366
• Let´s play!!!!
Mathematica Modeling
• To an observer B, an object A∗ is a model of an object A
to the extent that B can use A∗ to answer questions that
interest him about A.
Mathematica Modeling
• Definitions
Definition of a problem that is to be solved or of a question
that is to be answered
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
Mathematica Modeling
• Modeling
Development of a model of the system based on the results
of the systems 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 question for the real system?
Mathematica Modeling
Mathematica Modeling
Mathematica Modeling
Which model is suitable
for…
• Making a thermodynamic
analysis?
• Optimizing a process?
• Repairing a broken
engine?
Mathematical Model
• A mathematical model is a triplet (S, Q, M) where S is a
system, Q is a question relating to S, and M is a set of
mathematical statements M = {1, 2, . . . , n} which can be
used to answer Q.
• “A mathematical model is an abstract, simplified,
mathematical construct related to a part of reality and
created for a particular purpose.”
Examples
• Create models for: • Find the total mass of a
– Get the average solution in a cilindrical
course’s member age. tank with radius of a
– Find the total mass of meters, b meters high
a solution in a and a concentration that
cilindrical tank with changes with height
radius of a meters, b
meters high and a
constant concentration
c.
Simulation
• Simulation is the application of a model with the
objective to derive strategies that help solve a problem
or answer a question pertaining to a system.
• The term simulation originates from the Latin word
‘‘simulare’’, which means ‘‘to pretend’’
Examples
• Problem 1:
• Which volumes of fluids A and B should be mixed to
obtain 150 l of a fluid C that contains 70gl−1 of a
substance, if A and B contain 50 gl−1 and 80 gl−1,
respectively?
Examples
• Problem 2:
• Suppose the fluids A, B, C, D contain the substances S1, S2, S3
according to the following table (concentrations in grams per liter):
What is the concentration of S3 in a mixture of these fluids that
contains 75% (percent by volume) of fluids A and B and which
contains 4 gl−1 and 5 gl−1 of the substances S1 and S2,
respectively?
Examples
• When fluids are stored in horizontal, cylindrical tanks
similar to the one shown in Figure 1.7b, one typically
wants to have labels on the front side of the tank as
shown in Figure 1.7a. How could you resolve this issue?
Examples
• Data reconciliation
• Available in
– http://www.polymtl.ca/namp/module/showDetail.php?
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What is chemical process
Simulation?
Training and
Knowledge
Transfer
Restriction Predicting
Analysis process
(Environment) Conditions
Cost
Reduction
What-If-
Testing
Analysis
What is chemical process
Simulation?
• Detecting bottleneck
• Prediction about changes in operating conditions and
their impact
• New processes for new products Analysis
• Feasibility and viability Analysis
• Critical operating conditions Analysis.
Process Design
Tomado de (1)
Process Synthesis
• Problem definition
• Objective Function.
• Process Synthesis
– Transform an abstract description into a more detailed
one.
– Generation of a set containing all posible structural
alternatives.
• Alternatives space reduction
Process Synthesis
• Which is the shortest path between D and F?
• Is there an unique choice?
Refining
Refining
Process Synthesis
• Etapas Jerárquicas en la síntesis de procesos
Must read… (homework)
• LUQUE, Susana. VEGA, Aurelio. Simulación y
optimización avanzadas en la industria química y de
procesos: HYSYS. 2005. Departamento de Ingeniería
Química y Tecnología del Medio Ambiente. Universidad
de Oviedo. Pag 127 -135 (Cap Modos de Simulación de
procesos)
• . SCENNA, Nicolás. Modelado, Simulación y
optimización de procesos químicos. Cap 1-2 y 5
Conclusions
Simulation Strategies
EQUATION – ORIENTED SIMULATORS OR GLOBAL
SIMULATORS
– A mathematical model is built up representing the
whoile process. There are many equations and many
variables.
– This system can be resolved by
• Decomposition
• Quasilinearization
• Other alternatives.
Simulation Strategies
EQUATION – ORIENTED SIMULATORS OR GLOBAL
SIMULATORS
• Decomposition
– Subdivide the equation system (partitioning) . Then it
is resolved by means of any logic sequence
(Ordenating)
• Quasilinearization
– Linealize simultaneosly all equations.
• Otras Alternativas
– It can be stated as an optimización problem
Simulation Strategies
SEQUENTIAL MODULAR SIMULATORS
• The flowsheet is resolved in each equipment. The output
streams of an unit can be used as an input to the next
one.
Simulation Strategies
SEQUENTIAL MODULAR SIMULATORS
• In case of recycles, iterations must be made. So…
– Which is the solution sequence to solve the problem?
Is there a minimun amount of iterations for solving it?
– Tear Stream: A stream chosen to be the supposed
one.
• Partitioning: Recycle identification
• Tearing: Selection of the tear stream for the optimal
solution of the problem
• Ordering :Sequencing the solution
Simulation Strategies
68 70 72 74 76 78 80 82 84 86 88 90 92 00 04 09
CHEOPE ITA.
SPAN E.U.
MASSBAL G.B.
ARQUITECTURA DEL SIMULADOR
ProSim FRN.
Simultánea
DESIGN II E.U.
Modular - Simultánea E.U.
PAIS DE ORIGEN
FLOWSIM E.U.
Modular - Secuencial
SIMULADOR
SEQUEL E.U.
SPEEDUP G.B.
CONVENCIONES
ASPEN E.U.
CAN. Canada E.U. Estados
Unidos
ITA. Italia ASCEND E.U.
G.B. Gran
FRN. Francia
Bretaña PROCESS E.U.
HYSIM HYSYS CAN.
QUASILIN G.B.
FLOWTRAN E.U.
FLOWPACK – FLOWPACK II G.B.
68 70 72 74 76 78 80 82 84 86 88 90 92 00 04 09
AÑO
•
References
Velten K. Mathematical Modeling and Simulation. Introduction for Scientists and
Engineers.Wiley.2009
• 1. LUQUE, Susana. VEGA, Aurelio. Simulación y optimización avanzadas en la
industria química y de procesos: HYSYS. 2005. Departamento de Ingeniería Química
y Tecnología del Medio Ambiente. Universidad de Oviedo.
• 2 MARTINEZ, Victor Hugo. ALONSO, Pedro. Simulación de Procesos Químicos en
Ingeniería Química. Plaza y Valdez. Febrero 2000
• 3 . SCENNA, Nicolás. Modelado, Simulación y optimización de procesos químicos.
• 4, GONZALEZ, Raul. Apuntes de Simulación y Optimización. CIEP –FCQ-UASLP.
Disponible en http://es.scribd.com/doc/51279206/17/Metodo-Modular-Secuencial-
orientado-al-proceso
• 5. TRUJILLO, Carlos, et.al. Memorias Diplomado Simulación de Procesos Químicos
Industriales. Universidad de América.
• http://www.polymtl.ca/namp/module/showDetail.php?module=dataReconciliationTech.
html
