Perspectives on CACHE History Warren D. Seider University of Pennsylvania Department of Chemical and Biomolecular Engineering Philadelphia, PA 19104-6393.

Perspectives on CACHE Perspectives on CACHE HistoryHistory

Warren D. SeiderWarren D. Seider

University of PennsylvaniaUniversity of Pennsylvania

Department of Chemical and Department of Chemical and

Biomolecular EngineeringBiomolecular Engineering

Philadelphia, PA 19104-6393Philadelphia, PA 19104-6393

June 13, 2013

Perspectives on CACHE History 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.


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


Curriculum Subcommittee – chair, Curriculum Subcommittee – chair, ErnestErnest Henley HenleyCollected, 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 – Start-up Project – Clear opportunity for Clear opportunity for collaboration – not closelycollaboration – not closely related to our process related to our process simulator researchsimulator research


Standards Subcommittee – chair,Standards Subcommittee – chair, Paul Shannon Paul Shannon

Standards for CACHE FORTRAN Standards for CACHE FORTRAN Computer ProgramsComputer Programs

widely referred to example showingrecommended:

FORTRAN programming style

documentation

- lengthy debates on specific standards

with the potential to simplify our with the potential to simplify our designs for process simulators, property designs for process simulators, property information systems, etc.information systems, etc.


Large-Scale Systems Task Force – chair,Large-Scale Systems Task Force – chair, J. D. Seader 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, FLOWTRANFLOWTRAN, available for use at universities over the United Computing Systems network

We wrote:

Seader, J.D., W.D. Seider, and A.C. Pauls, Seader, J.D., W.D. Seider, and A.C. Pauls, FLOWTRAN Simulation – An Introduction,FLOWTRAN Simulation – An Introduction, CACHE, 1974CACHE, 1974

- placed emphasis on the advanced program architecture – permitting users to prepare customized simulation algorithms

- Third Edition in 1987


As university computers were connected withthe 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 over180180 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.)


Similar CACHE ActivitiesSimilar CACHE ActivitiesCACHE Physical Property Data BookCACHE Physical Property Data Book – – Motard, Samuels

CACHE Monograph Series in Real-time Computing – CACHE Monograph Series in Real-time Computing – Mellichamp

CACHE report on Computer Graphics in Chemical Computer Graphics in Chemical Engineering Education – Engineering Education – Mah, Fogler, Carnahan

CACHE Process Design Case StudiesCACHE Process Design Case Studies – – Morari, Grossmann

CHEMICHEMI (ChE Modular Instruction) – (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


Through 1970’s –

Computer-oriented researchersresearchers focused on computers for education focused on computers for education – almost exclusively – with Task Force meetings at AIChE research meetings.

1980 - Richard S. H. Mah and Warren Seider organized the FOCAPD Conference through theEngineering Foundation

New England College, difficult communications with facilitators, attendees, …


Early Early 1980s1980s

Conferences Committee – R.S.H. Mah, Conferences Committee – R.S.H. Mah, Jeff SiirolaJeff Siirola

FOCAPD’1983 - Foundations of Computer-Aided Process Design

CPC III (1986) - Chemical Process Control

FOCAPO’1987 - Foundations of Computer-Aided Process Operations

Total of 30 CACHE Conferences – provided significant revenues

CACHE

Education IncreasedIncreasedResearchResearchEmphasisEmphasis


Publications Committee – chair, Publications Committee – chair, Brice Carnahan 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., Carnahan, B., ed., Computers in Chemical Computers in Chemical Engineering EducationEngineering Education, CACHE, 1996., CACHE, 1996.


Artificial Intelligence in Process Artificial Intelligence in Process Engineering Task Force – Engineering Task Force – chair, George chair, George StephanopoulosStephanopoulos

Given the AI transition from a researchtopic 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:CATDEX: PASS: PASS: CAPS: CAPS:

Expert system for trouble-shooting an FCCUExpert system for trouble-shooting an FCCU Expert system for pump selectionExpert system for pump selection Expert system for plastics selectionExpert system for plastics selection


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


Advent of PCs – late 1980sAdvent of PCs – late 1980s

CACHE IBM PC Lessons for Chemical

Engineering Courses other than Design other than Design

and Control 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, No process simulation, process control, …process control, …


Michigan Project (1988-1992)Michigan Project (1988-1992) - H. Scott Fogler - H. Scott Fogler

Interactive PC Modules for Interactive PC Modules for Undergraduate ChE Education – Undergraduate ChE Education –

Material and Energy BalancesFluid Mechanics and Transport PhenomenaSeparations Chemical Reaction Kinetics

QUEST authoring system – graphical animations CACHE members helped to design and test PC Modules distributed by CACHE

- 5 modules- 5 - 5- 9


MCTH – McCabe-Thiele ModuleMCTH – McCabe-Thiele Module


Purdue Project (1988-1992)Purdue Project (1988-1992) - Rex Reklaitis, Bob Squires - Rex Reklaitis, Bob Squires

Simulated Industrial Laboratory Modules Simulated Industrial Laboratory Modules

Modules posed industrial problems causedby 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


Chemical Reactor Design ToolboxChemical Reactor Design Toolbox Bruce Finlayson project – Bruce Finlayson project – collaborationcollaboration with CACHE with CACHE

CSTRsPlug-flow reactorsPlug-flow reactors with axial dispersion2-D reactors with axial dispersion

- with and without heat transfer and pressure drop

- solutions with finite elements

1985-1995 – First package to examine role of radial and axial dispersive effects and momentum transport

CSTRsPlug-flow reactorsPlug-flow reactors with axial dispersion2-D reactors with axial dispersion

- with and without heat transfer and pressure drop

- solutions with finite elements

1985-1995 – First package to examine role of radial and axial dispersive effects and momentum transport


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 educationcomputers in education, butwith increasing emphasis on research research conferencesconferences

1980 – 19951980 – 1995


Molecular Modeling Task Force – Molecular Modeling Task Force – 19961996 chair, Peter Cummings chair, Peter CummingsDriven 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 scalesSmall length and time scales

Approaches were needed to introduce molecular modeling into the thermodynamics, kinetics, transport, and design courses


Educational Modules on WWWEducational Modules on WWW

Used EtomicaEtomica – Java-based development environment for construction of molecular simulations – by Dave by Dave KofkeKofke

- 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: http://rheneas.eng.buffalo.edu/wiki/Moduleshttp://rheneas.eng.buffalo.edu/wiki/Modules


Recent NSF project – 2008-2010Recent NSF project – 2008-2010

Funds provided for the ““module consultantmodule 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 EtomicaEtomica, …



Experimented in creating a Web-based Experimented in creating a Web-based Textbook on Molecular Simulation Textbook on Molecular Simulation – 1997-2000 – 1997-2000

- 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.


Foundations of Molecular Modeling ConferencesFoundations of Molecular Modeling Conferences

FOMMS-2000FOMMS-2000 Theme – “Applications for Industry”

Molecular simulation, computational chemistry

- view toward chemical product design

FOMMS-2003FOMMS-2003

More precise control of product properties

Topics included: Molecular materials design Molecular scale reaction engineering Molecular rheology

FOMMS-2006, 2009, 2012FOMMS-2006, 2009, 2012


CFD Task ForceCFD Task ForceIn late 1990s, CFD packages became available –

FIDAP, FLUENT, FEMLAB (COMSOL)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 expansionsudden pipe expansion Flow around a cylindercylinder Lift drag on an airfoilairfoil Flow through a converging/diverging nozzleconverging/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


Systems Biology Task ForceSystems Biology Task Force

Thus far, CACHE has arranged for three FOSBE Conferences:

FOSBE-2005 - 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 28Perspectives on CACHE History 28Perspectives on CACHE History 28

Fuel Cell Task Force – Fuel Cell Task Force – chaired by Jason chaired by Jason Keith Keith

Modules integrated into ChE curriculum – to teach the application of core ChEcore ChE concepts to fuel cell technologyconcepts 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 computational aspects, aspects, use COMSOLCOMSOL

Modules distributed from CACHE website – since 2008

Six faculty involved (Texas, IIT, Bucknell, Mich. Tech., Michigan)


POLYMATH – POLYMATH – a student-oriented interface for a student-oriented interface for implementing an increasingly sophisticated set implementing an increasingly sophisticated set of of numerical methods – linked to MATLAB and Excel numerical methods – linked to MATLAB and Excel

(and Aspen Properties (and Aspen PropertiesTMTM) – and used with leading ) – and used with leading

ChE textbooks ChE textbooks – – licensed from CACHElicensed 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, Cutlip, M.B., and M. Shacham, Problem SolvingProblem Solvingin Chemical and Biological Engineering with in Chemical and Biological Engineering with POLYMATH, Excel, and MATLAB, POLYMATH, Excel, and MATLAB, 22ndnd Ed., Ed., Prentice-Hall, 2008Prentice-Hall, 2008


CACHE Web Site – initiated by CACHE Web Site – initiated by Tom Edgar, 2000 Tom Edgar, 2000


Teaching Resource CenterTeaching Resource Center

Provides educational materials to be sharedamong faculty, such as:

Syllabi for courses Software Simulation materials Text materials

for ~30 courses

- with links to materials prepared by faculty at many universities


Cyber-InfrastructureCyber-InfrastructureWith the Internet providing increasing opportunities for collaboration among ChE faculty

CACHE has helped NSF define the Cyber-Cyber- InfrastructureInfrastructure 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)Smart Manufacturing Leadership Coalition (SMLC)

$7.8 million DOE grant permitting creation of the platform, test-beds (including “apps”) for advanced manufacturing


Student AIChE/CACHE Mobile Device APP Student AIChE/CACHE Mobile Device APP Competition –Competition – Robert HeskethRobert 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


1996 - 20131996 - 2013

CACHE focus on computers for undergraduate ChE teaching continues – with several successes

Molecular modeling Molecular modeling teaching materials - in use, but not mainstream CFDCFD teaching materials - in use, but also not mainstream Systems biology Systems biology modules - being created – more mainstream Fuel cellFuel cell modules – for the core courses POLYMATHPOLYMATH has become widely-used for problem-solving in the core ChE courses CACHE Teaching Resources Center Teaching Resources Center created - being more widely used – especially by design course instructors AIChE/CACHE Mobil Device APP Competition Mobil Device APP Competition - underway

CACHE Conferences closely track the latest computer-related ChE research


A Key to CACHE Successes - A Key to CACHE Successes -

Outstanding Executive Officers Outstanding Executive Officers 1974-1980 Larry Evans - At completion of 2nd NSF grant, incorporated CACHE in Mass. - Drafted the first CACHE Bylaws - Edited the 1st CACHE News

1981-1984 J.D. Seader - Facilitated the 1st CACHE Conf.

1985-2000 David Himmelblau - Negotiated several favorable NSF contracts

2001-2013 Tom Edgar - Created the CACHE web site – and Teaching Resource Center - Handled many CACHE Confs.44 successful years are largely thanks to them!44 successful years are largely thanks to them!


Also of special note -Also of special note - CACHE trustees CACHE trustees have played a leading role in AIChEhave played a leading role in AIChE

Richard R. Hughes Tom EdgarBruce FinlaysonJeff SiirolaLarry EvansScott FoglerPhil Westmoreland

David HimmelblauJ. D. SeaderWarren SeiderRex ReklaitisIgnacio Grossmann Gavin TowlerJennifer Sinclair- Curtiss

President Director

Showing a close synergy between the developmentShowing a close synergy between the developmentof CACHE and the ChE professionof CACHE and the ChE profession

1982199720002005200720092013

1974-761983-851984-861997-992007-092008-10

2008-10


To a bright To a bright future for future for CACHE – CACHE –

and many and many more more successes!successes!

Perspectives on CACHE History Warren D. Seider University of Pennsylvania Department of Chemical and Biomolecular Engineering Philadelphia, PA 19104-6393.

Documents

cache historyperspectives

cache historywarren

initial focus of cache

university computers

modern computers

slow computers

flowtran simulation

pioneering process simulator