1. Perspectives on CACHE History
Warren D. Seider
University of Pennsylvania
Department of Chemical and
Biomolecular Engineering
Philadelphia, PA
June 13, 2013

2. 1969 – Initial focus of CACHE on computers in ChE education
15 founding members were using “modern” computers
- in research and teaching, creating:
equation solvers
process simulators
databases
physical property systems
- challenged by small, slow computers –
with limited access, early
programming languages.
Perspectives on CACHE History

3. Perspectives on CACHE History
Numerous incentives for inter-university cooperation,
including
- potential for sharing in program and database
development – PACER, CHESS
- existence of the COSINE Committee –
in Comp. Sci & E.E.
- similar NSF startup funding and
coordination by the Commission on
Education of the National Academy
of Engineering
Perspectives on CACHE History

4. Curriculum Subcommittee – chair, Ernest Henley
Collected, reviewed, and published small stand-alone FORTRAN programs
in 7 course areas:
Stoichiometry
Kinetics
Control
Transport
Thermodynamics
Stagewise Computations
Design
97 published involving 100 professors
- usage limited by poor access to
university-wide computers
Start-up Project –
Clear opportunity for
collaboration – not closely
related to our process
simulator research
Perspectives on CACHE History

5. Standards Subcommittee – chair, Paul Shannon
Standards for CACHE FORTRAN Computer Programs
widely referred to example showing
recommended:
FORTRAN programming style
documentation
- lengthy debates on specific standards
with the potential to simplify our
designs for process simulators, property
information systems, etc.
Perspectives on CACHE History

6. Perspectives on CACHE History
Large-Scale Systems Task Force – chair, J. D. Seader
Initially, expected to create a more advanced
simulator for use at universities
Instead, convinced Monsanto Corp. to make their pioneering process simulator, FLOWTRAN, available for use at universities over the United Computing Systems network
We wrote:
Seader, J.D., W.D. Seider, and A.C. Pauls,
FLOWTRAN Simulation – An Introduction,
CACHE, 1974
- placed emphasis on the advanced program
architecture – permitting users to prepare
customized simulation algorithms
- Third Edition in 1987
Perspectives on CACHE History

7. Perspectives on CACHE History
As university computers were connected with
the ARPANET, working with EDUCOM, CACHE
sought to install FLOWTRAN on a single
university computer – for access across U.S.
When mini-computers became available to ChE
Departments in the 1980s, Bob prepared load
modules for installation of FLOWTRAN on over
180 departmental computers worldwide.
FLOWTRAN continued to be used at universities
until the early 1990s when PC GUIs became
available for the major process simulators
(ASPEN PLUS, HYSYS, PRO/II, CHEMCAD, etc.)
Perspectives on CACHE History

8. Similar CACHE Activities
CACHE Physical Property Data Book – Motard, Samuels
CACHE Monograph Series in Real-time Computing – Mellichamp
CACHE report on Computer Graphics in Chemical
Engineering Education – Mah, Fogler, Carnahan
CACHE Process Design Case Studies – Morari, Grossmann
CHEMI (ChE Modular Instruction) – Henley, Himmelblau
230 self study, single concept, text modules
(7-15 pages) –
containing theory, examples, and
exercises in the core course areas
- eventually included in AICHEMI package
Perspectives on CACHE History

9. Perspectives on CACHE History
Through 1970’s –
Computer-oriented researchers
focused on computers for education –
almost exclusively –
with Task Force meetings at AIChE
research meetings.
Richard S. H. Mah and Warren Seider organized the FOCAPD Conference through the
Engineering Foundation
New England College, difficult communications
with facilitators, attendees, …
Perspectives on CACHE History

10. Perspectives on CACHE History
Early 1980s
Increased
Research
Emphasis
Education
Conferences Committee – R.S.H. Mah,
Jeff Siirola
FOCAPD’ Foundations of Computer-Aided
Process Design
CPC III (1986) - Chemical Process Control
FOCAPO’ Foundations of Computer-Aided
Process Operations
Total of 30 CACHE Conferences – provided significant revenues
Perspectives on CACHE History

11. Perspectives on CACHE History
Publications Committee – chair, Brice Carnahan
Played a key role in editing, printing,
and distributing symposium volumes
in the 1980s and 1990s for:
4 FOCAPD Conferences
3 FOCAPO Conferences
3 CPC Conferences
1 ISPE Conference
1 FOMMS Conference
Printed and distributed many CACHE task force reports
For the 25th Anniversary celebration, published and distributed:
Carnahan, B., ed., Computers in Chemical
Engineering Education, CACHE, 1996.
Perspectives on CACHE History

12. Perspectives on CACHE History
Artificial Intelligence in Process Engineering Task Force – chair, George Stephanopoulos
Given the AI transition from a research
topic to a problem-solving tool,
Goal – to promote the role of AI in ChE education
Products –
Special issue of Comput. Chem. Eng.
Case studies showing use of AI to solve ChE problems
CATDEX:
PASS:
CAPS:
Expert system for trouble-shooting an FCCU
Expert system for pump selection
Expert system for plastics selection
Perspectives on CACHE History

13. Perspectives on CACHE History
Series of 7 monographs involving AI in ChE
Knowledge-based Systems in Process Engineering
Rule-based Expert Systems in ChE
Knowledge Representation
•••
Organized the conference:
Intelligent Systems in Process Engineering – ISPE’95
Perspectives on CACHE History

14. Perspectives on CACHE History
Advent of PCs – late 1980s
CACHE IBM PC Lessons for Chemical
Engineering Courses other than Design
and Control
Slurry flow in channels - Denn
Supercritical fluid extraction - Seider
Gas absorption with chemical reaction - Seinfeld
Design of flash vessels and distil. trains - Finlayson
Heterogeneous reaction kinetics - Fogler
CSTR dynamics and stability - Allen
No process simulation,
process control, …
Perspectives on CACHE History

15. Perspectives on CACHE History
Michigan Project ( ) H. Scott Fogler Interactive PC Modules for Undergraduate ChE Education –
Material and Energy Balances
Fluid Mechanics and Transport
Phenomena
Separations
Chemical Reaction Kinetics
QUEST authoring system – graphical animations
CACHE members helped to design and test
PC Modules distributed by CACHE
modules
- 5
- 9
Perspectives on CACHE History

16. Perspectives on CACHE History
MCTH – McCabe-Thiele Module
Perspectives on CACHE History

17. Perspectives on CACHE History
Purdue Project ( ) Rex Reklaitis, Bob Squires Simulated Industrial Laboratory Modules
Modules posed industrial problems caused
by a changing condition in a process -
requiring an “experimental” study to re-evaluate -
reaction rate constants, heat-transfer coefficients, etc.
- students design the experiments
Modules included –
20-min video tour of the process
financial budget, time constraints
Typical modules –
Amoco resid hydrodesulfurization process
Eastman Chemical methyl-acetate, reactive-distillation process
P&G coffee decaffination process
Perspectives on CACHE History

18. Perspectives on CACHE History
Chemical Reactor Design Toolbox Bruce Finlayson project – collaboration with CACHE
– First package to examine role of radial
and axial dispersive effects and momentum
transport
– First package to examine role of radial
and axial dispersive effects and momentum
transport
CSTRs
Plug-flow reactors
Plug-flow reactors with axial dispersion
2-D reactors with axial dispersion
- with and without heat transfer
and pressure drop
- solutions with finite elements
CSTRs
Plug-flow reactors
Plug-flow reactors with axial dispersion
2-D reactors with axial dispersion
- with and without heat transfer
and pressure drop
- solutions with finite elements
Perspectives on CACHE History

19. Perspectives on CACHE History
1980 – 1995
Less emphasis on design and control –
Broadening perspective – still deterministic
Suggesting need to expand perspectives further –
in line with ChE research
Decreasing inter-university task force activity
Michigan, Purdue, U. Washington projects
Fewer task force contributors available to
continue their work as CACHE Trustees
Still focused on computers in education, but
with increasing emphasis on research conferences
Perspectives on CACHE History

20. Molecular Modeling Task Force – 1996 chair, Peter Cummings
Driven by research advances in:
Molecular simulation Monte Carlo, Molecular Dynamics
Computational chemistry – applied quantum mechanics
- to predict molecular structure
and force fields
and increasing computational power
Small length and time scales
Approaches were needed to introduce molecular modeling
into the thermodynamics, kinetics, transport, and
design courses
Perspectives on CACHE History

21. Perspectives on CACHE History
Educational Modules on WWW
Used Etomica – Java-based development environment for
construction of molecular simulations – by Dave Kofke
- provided a graphical interface for constructing,
running, and saving a simulation
- provided for dynamic modification and interrogation
of the simulation in progress
Initial project – 1997
Faculty at several schools developed individual modules
- available at:
Perspectives on CACHE History

22. Perspectives on CACHE History
Recent NSF project –
Funds provided for the “module consultant”
- after his/her proposal is selected for development
Proposals included:
Idea for the module
Specifications for all aspects of the simulation
Specifications for the general layout of the graphical
interface
Supporting materials to be prepared
Plans to use the module and assess its performance
Development team at Buffalo created the modules
using Etomica, …
Perspectives on CACHE History

23. Perspectives on CACHE History

24. Perspectives on CACHE History
Experimented in creating a Web-based Textbook on Molecular Simulation –
Primary textbook for a graduate course in
molecular modeling
Secondary resource for undergraduate
courses
Experienced difficulties coordinating the
development of the JAVA template, equations
on the web, and text materials among 7
coauthors.
Perspectives on CACHE History

25. Perspectives on CACHE History
Foundations of Molecular Modeling Conferences
FOMMS Theme – “Applications for Industry”
Molecular simulation, computational chemistry
- view toward chemical product design
FOMMS-2003
More precise control of product properties
Topics included: Molecular materials design
Molecular scale reaction engineering
Molecular rheology
FOMMS-2006, 2009, 2012
Perspectives on CACHE History

26. Perspectives on CACHE History
CFD Task Force
In late 1990s, CFD packages became available –
FIDAP, FLUENT, FEMLAB (COMSOL)
New CFD Task Force created FLOWLAB to simplify
student usage of FLUENT – for several pre-defined
experiments, including:
Flow through a sudden pipe expansion
Flow around a cylinder
Lift drag on an airfoil
Flow through a converging/diverging nozzle
For each FLOWLAB exercise:
Geometry is pre-defined
Boundary conditions are pre-specified
Mesh is generated
-permitting students to run experiments with little training
Perspectives on CACHE History

27. Perspectives on CACHE History
Systems Biology Task Force
Thus far, CACHE has arranged for three FOSBE Conferences:
FOSBE emphasis on applied problems
from the pharmaceutical industry
FOSBE-2009,2012
Task Force has been working to create teaching modules
for courses in the core ChE curriculum
Perspectives on CACHE History 27

28. Fuel Cell Task Force – chaired by Jason Keith
Modules integrated into ChE curriculum –
to teach the application of core ChE
concepts to fuel cell technology
e.g., Hydrogen energy and fuel cells
Material and energy balances in a Solid Oxide Fuel Cell
Pressure drop in fuel cell biopolar plate channel
Fuel cell efficiency
Nernst equation
Steam-methane reforming
Some emphasize computational aspects, use COMSOL
Modules distributed from CACHE website – since 2008
Six faculty involved (Texas, IIT, Bucknell, Mich. Tech., Michigan)
Perspectives on CACHE History
Perspectives on CACHE History
Perspectives on CACHE History 28 28

29. Perspectives on CACHE History
POLYMATH – a student-oriented interface for implementing an increasingly sophisticated set of numerical methods – linked to MATLAB and Excel (and Aspen PropertiesTM) – and used with leading ChE textbooks – licensed from CACHE
Linear algebraic equations
Nonlinear equations
Multiple linear regression
Integration of ODEs
Integration of DAEs
Nonlinear programs with equality constraints
Cutlip, M.B., and M. Shacham, Problem Solving
in Chemical and Biological Engineering with
POLYMATH, Excel, and MATLAB, 2nd Ed.,
Prentice-Hall, 2008
Perspectives on CACHE History

30. Perspectives on CACHE History
                                                                                                                                                                                    
CACHE Web Site – initiated by Tom Edgar, 2000
Perspectives on CACHE History

31. Perspectives on CACHE History
Teaching Resource Center
Provides educational materials to be shared
among faculty, such as:
Syllabi for courses
Software
Simulation materials
Text materials
for ~30 courses
- with links to materials prepared by faculty
at many universities
Perspectives on CACHE History

32. Perspectives on CACHE History
Cyber-Infrastructure
With the Internet providing increasing opportunities
for collaboration among ChE faculty
CACHE has helped NSF define the Cyber-
Infrastructure concept
CACHE held an open discussion at a session
at the SF AIChE Meeting – Nov. 2007
CACHE has facilitated the early development of the
Smart Manufacturing Leadership Coalition (SMLC)
$7.8 million DOE grant permitting creation of the
platform, test-beds (including “apps”) for advanced
manufacturing
Perspectives on CACHE History

33. Perspectives on CACHE History
Student AIChE/CACHE Mobile Device APP Competition –
Robert Hesketh
Students develop APP for a mobile device
Application areas include scientific, engineering, teaching
Teaching APPs could include a game designed to
teach ChE concepts
2013 – first year long competition
Submission with documentation – Oct. 1
Student Poster APP presentation at the SF AIChE Meeting
Perspectives on CACHE History 33

34. Perspectives on CACHE History
CACHE focus on computers for undergraduate
ChE teaching continues – with several successes
Molecular modeling teaching materials - in use, but not mainstream
CFD teaching materials - in use, but also not mainstream
Systems biology modules - being created – more mainstream
Fuel cell modules – for the core courses
POLYMATH has become widely-used for
problem-solving in the core ChE courses
CACHE Teaching Resources Center created -
being more widely used –
especially by design course instructors
AIChE/CACHE Mobil Device APP Competition - underway
CACHE Conferences closely track the latest
computer-related ChE research
Perspectives on CACHE History

35. Perspectives on CACHE History
A Key to CACHE Successes Outstanding Executive Officers
Larry Evans At completion of 2nd NSF grant,
incorporated CACHE in Mass.
- Drafted the first CACHE Bylaws
- Edited the 1st CACHE News
J.D. Seader Facilitated the 1st CACHE Conf.
David Himmelblau - Negotiated several favorable
NSF contracts
Tom Edgar Created the CACHE web site –
and Teaching Resource Center
- Handled many CACHE Confs.
44 successful years are largely thanks to them!
Perspectives on CACHE History

36. Perspectives on CACHE History
Also of special note - CACHE trustees have played a leading role in AIChE
President Director
Richard R. Hughes
Tom Edgar
Bruce Finlayson
Jeff Siirola
Larry Evans
Scott Fogler
Phil Westmoreland
1982
1997
2000
2005
2007
2009
2013
David Himmelblau
J. D. Seader
Warren Seider
Rex Reklaitis
Ignacio Grossmann
Gavin Towler
Jennifer Sinclair-
Curtiss
Showing a close synergy between the development
of CACHE and the ChE profession
Perspectives on CACHE History

37. Perspectives on CACHE History
To a bright future for CACHE – and many more successes!
Perspectives on CACHE History