in Chemical
Engineering Education
EURECHA/CACHE
Two Day
Workshop
on
Application of Mathematical Software Packages in Chemical Engineering Education and Practice
May 29  31,
2002
Scope and
Goals
Process computations often require the use numerical software packages for problem solving. Such a need frequently arises in ChE education and practice, where the main objectives are deriving the mathematical model of the physical phenomena and critically analyzing the results while technical details of the solution can be handled by a numerical software package. For professionals and ChE students who are involved with the development of mathematical models, there are considerable benefits in using numerical software packages for model development and implementation as compared to the use of source code programming. Process engineers often have do carry out computations that involve nonconventional processes and chemicals. Such processes cannot be modeled with the standard flowsheeting programs, and the use of numerical software packages in such cases is usually most effective.
The objective of this course
is to provide basic knowledge of the capabilities of several software packages
so that the participants will be able to select the package that is most
suitable for a particular need. Important considerations will be that the
package will provide accurate solutions and will enable precise, compact and
clear documentation of the models along with the results with minimal effort on
the part of the user.
The types of problems that
will be discussed include the following: solution
of linear and nonlinear algebraic equations, modeling and regression of data,
solution of ordinary differential equations (initial and split boundary value
problems), solution of differentialalgebraic systems, and the method of lines
for solution of PDEs.
Solutions obtained with different
software packages of realistic process computational examples will be presented
and similar assignments will be solved during the hands on sessions. Electronic
copies of the solutions of ten examples obtained with the software packages:
Excelä, Mapleä, MATLABä, Mathcadä, Mathematicaä and POLYMATHä will be distributed to the participants. These examples include:
solution of cubic equations of state, material balance on a multi component
multistage process, representation of vapor pressure data by various equations,
reaction equilibrium for multiple reactions, terminal velocity of falling
particles, unsteady state heat exchange in series of tanks, diffusion with
chemical reaction in a one dimensional slab, binary batch distillation of a
nonideal mixture, reversible, exothermic reaction in a catalytic reactor, and
the dynamics of a heated tank with PI control. This collection of problems will
enable the participants to solve similar problems, using the various software
packages, by replacing only the model equations and the data.
Who should
attend?
Chemical engineering faculty, process engineers, design engineers, scientists and PhDstudents working in mathematical modeling and process design and analysis will find the course of considerable value.
Location
The lectures and tutorials
will be held at Delft University of Technology.
Accommodation
A block of rooms will be reserved in
a hotel at The Hague, about 10 km away from the Delft University of
Technology campus with
convenient train service. The accommodation fee is not included in the course fee.
Course Fee
Standard fee ...................................................... Euro 500
Subsidized fee for members
of EURECHA ...... Euro 300
The course fee includes
participation in all lectures & tutorials (including use of Excel, MATLAB
and POLYMATH), lecture notes, tutorial notes, course dinner, lunch for the two
days of the course and coffee/tea during breaks.
Day 1: Informal dinner at Delft University of Technology  from 18.00
hrs
Day 2: Solution of algebraic equations, data modeling and regression
8:30 – 9:00 
Introduction 
All 
9:0011:00 
Lecture 1 : Solution of algebraic equations, data modeling and
regression ·
Review of
numerical methods for solving linear and nonlinear algebraic equations ·
Review of numerical
methods for linear, polynomial and nonlinear regression ·
Methods for
assessing “goodness of fit” of regression models 
MS 
11.0012.30 
Tutorial 1: Use of
POLYMATH for solving linear material balances, cubic equations of state,
nonideal flash, reaction equilibrium and pipeline flow calculations. Fitting
equations to vapor pressure and heat capacity data (problem set 1). 
MBC 
12:3013:30 
Lunch 

13:3014.30 
Tutorial 2: Use of Excel for solving problem set 1 
MS 
14:3015:30 
Tutorial 3: Use of
MATLAB for solving problem set 1 
PJTV 
16:0017:00 
Lecture 2: Presentation of
Maple, Mathcad and Mathematica solutions for problem set 1 
MBC 
17:0018:00 
Case study 1: Selecting an optimal model for representing vapor
pressure data, solution and documentation with POLYMATH and Excel 
MS 
Day 3: Solution of Differential Equations
8:3010:30 
Lecture 3: Solution of Differential Equations ·
Review of
numerical methods for solving ordinary differential equations (initial value
and split boundary value) ·
Review of
numerical methods for solving differentialalgebraic systems ·
Review of the
method of lines for solving partial differential equations 
PJTV,MBC 
10:3012:00 
Tutorial 4: Use of POLYMATH for solving problems related to: unsteady
state heat exchange, reversible exothermic catalytic reaction, nonideal
batch distillation, diffusion with chemical reaction and dynamics of
controlled processes (problem set 2). 
MBC 
12:0013:00 
Tutorial 5: Use of Excel for solving
problem set 2. 
MS 
13:0014:00 
Lunch 

14:0015:00 
Tutorial 6: Use of MATLAB for solving problem set 2 
PJTV 
15:0016:00 
Lecture 4: Presentation of
Maple, Mathcad and Mathematica solutions for problem set 2 
MBC 
16:3017:30 
Case study 2.
Prediction and prevention of temperature runaway in a semibatch reactor. Solution
and documentation by POLYMATH and Excel 
MS 
17:3018:00 
Review and Course Assessment 
All 
MBC = Michael B. Cutlip, MS = Mordechai Shacham, PJTV = Peter J. T. Verheijen
Note: All tutorials will involve handson computer sessions where participants will formulate and solve the problems using Excel, MATLAB and POLYMATH
Registration
(please use block letters)
Surname
........................................
Initials ............................
Dr/Mr/Mrs/Miss .......................................................................
Company/Organization
............................................................
Address for correspondence
....................................................
..................................................................................................
..................................................................................................
Country
............................................. Postcode .....................
Tel ...............................................
Fax ....................................
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.....................................................................................
Form of
payment (please delete to
indicate your choice)
Cheque/Direct transfer
Cheque for EURO 500/300 or equivalent is enclosed /
will be sent
Payment for EURO 500/300 or equivalent has been
made/
will be made by direct
transfer
Cheques should be
made payable in EURO to EURECHA.
Direct transfer
information is given below (please send copy of the transfer):
Verein EURECHA
Account
086265641581
Credit SuisseRigiplatz
Ch 8033 Zurich
Switzerland
Please send the registration
form to
Rafiqul Gani, Department of Chemical Engineering, Building 229,
Technical University of Denmark, DK2800 Lyngby, Denmark.
Fax : (45) 45932906
Note: participation in the workshop will be guaranteed (on a first come
first serve basis) only after completion of registration.
EURECHA
The European Committee for Computers in Chemical
Engineering Education has been established to provide collaboration between
teaching institutions with Software, Case Studies, Courses and general
information exchange.
EURECHA provides a range of software suitable for
teaching courses related to process synthesis, process design, process
simulation, process control, process optimization and thermodynamic properties
prediction. Also, EURECHA members can obtain commercial process simulators
under attractive terms for teaching purposes. Finally, EURECHA provides members
with tutorial case studies that can be used for teaching purposes. These
tutorial case studies are based on the use of software (including commercial
process simulators).
EURECHA membership is open
to all educational institutions. Please contact Prof. Zdravko Kravanja for
further details, or, visit the EURECHA home page at,
http;//www.capec.kt.dtu.dk/eurecha.
EURECHA Secretariat: Professor Zdravko Kravanja,
Faculty of Chemistry and Chemical Engineering, Univeristy of Maribor, Smetanova
17, SL 2000 Maribor, Slovenia. Zdravko Kravanja <kravanja@unimb.si>
Workshop
enquiries:
Registration
related: Rafiqul Gani, Department of Chemical Engineering, Technical University
of Denmark, DK2800 Lyngby, Denmark (Email rag@kt.dtu.dk)
Contents
related: Mordechai Shacham, Department of Chemical Engineering, BenGurion
University of the Negev, BeerSheva 84105, Israel (Email shacham@bgumail.bgu.ac.il)
Lecturers
Michael B. Cutlip
Michael B. Cutlip is Professor of
Chemical Engineering at the University of Connecticut where he has been on the
faculty since 1968. He was Director of University Honors Programs from
19982001 and was the Chair of the Chemical Engineering Department from
198089. He was Chair of the Chemical
Engineering Division of the American Society for Engineering Education in
199900 and was the Program Chair of the Division in 199798. He has been a CACHE Trustee since 1984 and served
as President from 199294. He received a Distinguished Engineering Alumni Award
from the University of Colorado in 1995. His research areas include Chemical
Reaction Engineering and Electrochemical Reaction Engineering in Fuel Cells.
Michael Cutlip and Mordechai
Shacham are coauthors of POLYMATH, which is a widely used numerical analysis
software package that has been distributed by the CACHE Corporation since
1990. They have also coauthored the
reference and textbook Problem Solving in Chemical Engineering with Numerical
Methods (Prentice Hall, 1999).
Mordechai Shacham
Mordechai Shacham is a professor of chemical engineering and head of the universitywide Elearning project at the BenGurion University of the Negev, BeerSheva, Israel. His research interest includes analysis, modeling and regression of data, applied numerical methods, computeraided instruction and process simulation, design and optimization. He is author of more than 60 journal publications and he is the recipient of the 2000 CACHE Award for excellence in computing in chemical engineering education. He teaches several courses that involve the use of Excel, Maple, MATLAB and POLYMATH and uses MATLAB and POLYMATH extensively for research.
Peter J.T. Verheijen
Peter Verheijen is a professor at the Technical
University Delft (TUD), The Netherlands, with the special task and interest of
modeling and statistics applied to chemical engineering. He has been
instrumental in stimulating the quantitative and numerical attitude within the
degree the program at TUD during the last decade. His recent research focuses,
on areas such as crystallization modeling, metabolic networks, particle
systems, and complex process systems. He uses in education now primarily
MATLAB, and uses in research a combination of gPROMS and MATLAB. See further
http://www.dct.tudelft.nl/~verheijen.