Dr Mario Richard Eden Department Chair and McMillan Professor Director NSFIGERT on Integrated Biorefining Department of Chemical Engineering Auburn University ICFMCE 2017 Dubai UAE November 26 ID: 803189
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Slide1
Next Generation Computer-Aided Tools for Chemical Process and Product Design
Dr. Mario Richard Eden
Department Chair and McMillan Professor Director, NSF-IGERT on Integrated BiorefiningDepartment of Chemical EngineeringAuburn UniversityICFMCE 2017Dubai, UAENovember 26, 2017
Slide2Motivating Questions 1:2
Do we have innovative processes to make the many necessary products?
Is it possible to achieve improvements in the design of such processes?
Slide3Motivating Questions 2:2
Can current methods/tools solve the problems of our interest?
Do we need a new class of software tools that promote innovation?
Slide4Commercial Software
Pros
High level of industrial acceptanceHigh level of robustnessGood for rigorous simulation/analysisConsLimited to “traditional” unit operations
Slow to incorporate new physics/units
Limited synthesis/innovation
Chemical products not included
Slide5COMPUTER AIDED FLOWSHEET DESIGN
Next Generation Tools I
Slide6Flowsheet
DesignProcess Synthesis MethodsHeuristic/expert systemsOptimization/algorithmic approaches
Computer Aided Flowsheet Design (CAFD)
Combines physical insights with algorithmic reverse design approaches Systematic identification of feasible flowsheets at significantly reduced computational expenseBased on process group (PG) contribution approach by d’Anterroches and Gani (2005)Inspired by group contribution based methods for Computer Aided Molecular Design (CAMD)
Slide7Molecular vs. Process Groups
Molecule
Flowsheet
1 CH2NO22 CH21 COOH
(
iA
)
(
iB
)
(
rAB
/pABCD)(AB/CD)(oCD)(mA/B)
(oA)(oB)Generated and represented by functional molecular groups (MGs)MGs characterized by atoms and molecular weightGenerated and represented by functional process-groups (PGs)PGs characterized by type of unit operation and driving forcePGs are mass balance independentConnections between PGs are component dependent
Slide8SMILES vs. SFILES
Molecule
Flowsheet
1 CH2NO22 CH21 COOH(iA)(iB)(rAB/pABCD)(AB/CD)(oCD)(mA/B)(oA)(oB)
O=N(=O)CCCC(=O)O
(
iA
)(
rAB
/
pABCD
)[<(
iB)](AB/CD)[oCD)](mA/B)[(oA)](oB)
SimplifiedMolecularInputLineEntrySpecificationSimplifiedFlowsheetInputLineEntrySpecification
Slide9CAFD Framework
Problem
Definition
Raw materials and desired product specificationsIdentify optimal flowsheet structure and design parametersPerformance criteria (energy consumption, amount of external agents used, cost, etc.)
Problem Analysis
Identify process type (reaction/no reaction) and phases (vapor, liquid, and/or solids)
Determine number of tasks to be performed
Select process groups to be used
Flowsheet
Synthesis
Initialization of process groups (PGs)
Generation of feasible
flowsheets
and corresponding SFILES representation
Ranking of alternatives using
flowsheet
property models
Reverse Design
Determine optimal values of design variables for each operation in feasible
flowsheet
Separation related PGs characterized by driving force
Reaction related PGs characterized by highest attainable reaction point
Verification
Verify process configuration and operating conditions
Rigorous simulation or experiments
Slide10Software Architecture
Slide11Software Architecture
Synthesis
Design/Analysis
Slide12Software Prototype Example
Slide131. Problem Definition
Problem data:
Raw materials
Products
Stream definitions
Reaction data
Slide142. Problem Analysis
Slide153. Process Group Selection
Total number of flowsheet combinations :
585276
Slide164
. Generation of Flowsheets
Total number of flowsheet generated :
64
Slide177. Rigorous Simulation
Slide188. Heat Integration
Slide19PHENOMENA BASED
PROCESS DESIGN & INTENSIFICATION
Process Intensification
Slide20Process Intensification
Integration of unit
operationsIntegration of functions
Integration of
phenomena
Targeted enhancement
of phenomenon in operation
Lutze
,
Gani
& Woodley,
Chem Eng Process 49, 547-558, (2010)
Slide21Different Scales for New Units
Increase
in Complexity
of the analysis
Processes
Unit operations
How
,
when
and
where
to
intensify
a
process
using
existing
PI
technologies
for
the
needed
improvement
?
How
to
systematically
design
new (
tailor-made
) PI
equipment
for
processes
needing
improvement
?
Decide
on
the
building
block
.
Phenomena
Slide22Molecular vs.
Flowsheet
Design
Comparison to Computer-Aided Molecular Design (CAMD)
Key concept
:
Operation at a lower level of aggregation
Slide23Flowsheet
to Phenomena
Slide24COMPUTER AIDED
PRODUCT DESIGN
Next Generation Tools II
Slide25Software Architecture
Stability check
Slide26Property Toolbox
Slide27Model Development
Fedorova
, M., Sin, G., Gani, R., 2009. Computer-aided
modelling template: Concept and application. Computer Aided Chemical Engineering , 86, 232-247.
Slide28Product Design Template
Slide29Product Design Template
Gasoline
Lubricant
(+) Jet-fuels(+) Diesel
Insect
repellent lotions
(+)Paint
formulation
(+)
Hair
-spray
(+)
SuncreenBlend template
Problem definitionProblem formulationKnowledge base
Property toolbox
Solvers
Template
Workflow
Auxiliary tool
Problem solution
Verification
Algorithms
Knowledge base
Mathematical programming
Slide30ProCAPD User Interface
Slide31Design of Jet-Fuel Blends
Slide32Design of Jet-Fuel Blends
Slide33Design of Jet-Fuel Blends
Slide34Design of Jet-Fuel Blends
Slide35Design of Jet-Fuel Blends
Slide36Design of Jet-Fuel Blends
Slide37Design of Jet-Fuel Blends
Slide38Design of Jet-Fuel Blends
Slide39Summary
Can current methods/tools solve the problems of our interest?NO!Inclusion of process intensification vital
Inclusion of multiple raw materials and productsSystematic formulation of new chemical products
Do we need a new class of software tools that promote innovation?YES!Problems emerge faster than commercial vendors can adapt. It is CRUCIAL for academia (PSE community) to lead the way!
Slide40Acknowledgements
Slide41Contact Information
Dr. Mario Richard EdenDepartment Chair and McMillan ProfessorDirector, NSF-IGERT on Integrated BiorefiningDepartment of Chemical Engineering
Auburn University210 Ross HallAuburn University, AL 36849-5127
Phone: (334) 844-2064Fax: (334) 844-2063Email: edenmar@auburn.eduWeb: http://wp.auburn.edu/eden