cambridge agm 2008 - coco - the cape-open to … flow reactor: kinetic reactions, one dimensional...
TRANSCRIPT
![Page 1: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/1.jpg)
Slide 1
Jasper van Baten, AmsterCHEM
Reactions to
COCOCOCO
![Page 2: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/2.jpg)
Slide 2
Reaction packages in the CAPE-OPEN framework
Compound identification
Heat of reaction
Issues with standard specification
Reactors supplied by COCO
Support by COSEs is required
Presentation outline
![Page 3: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/3.jpg)
Slide 3
CAPE-OPEN to CAPE-OPEN (COCO):
Simulation environment (COFE)
Thermodynamic property package (TEA)
Collection of unit operations (COUSCOUS)
Reaction package (CORN)
![Page 4: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/4.jpg)
Slide 4
Reaction Packages contain:Reactions
Reaction compounds
Reaction stoichiometry
Reaction type:
+ kinetic or equilibrium
+ homogeneous or heterogeneous
Reaction phase
Reaction rate / equilibrium constant
Heat of reaction
![Page 5: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/5.jpg)
Slide 5
proprietary sub models
proprietary sub modelsMaterialObjects
CAPE-OPEN Simulation environment
Unit Operation
PropertyPackage
![Page 6: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/6.jpg)
Slide 6
proprietary sub models
proprietary sub modelsMaterialObjects
CAPE-OPEN Simulation environment
Unit Operation
PropertyPackage
proprietary sub models
proprietary sub modelsReaction Objects
ReactionPackage
Ability to load and maintain reaction packagesImplementation of reaction object
![Page 7: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/7.jpg)
Slide 7
proprietary sub models
proprietary sub modelsMaterialObjects
CAPE-OPEN Simulation environment
Unit Operation
PropertyPackage
proprietary sub models
proprietary sub modelsReaction Objects
ReactionPackage
Assign reaction package to unit operation
![Page 8: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/8.jpg)
Slide 8
proprietary sub models
proprietary sub modelsMaterialObjects
CAPE-OPEN Simulation environment
Unit Operation
PropertyPackage
proprietary sub models
proprietary sub modelsReaction Objects
ReactionPackage
The unit operation must specify to the reactionpackage which material object to use
![Page 9: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/9.jpg)
Slide 9
Potential pitfalls: Compound identification
Property Package exposes: ID, CAS, MW, BP,
formula, structure formula, IUPAC name, charge, …
Reaction Package exposes ID, charge, CAS
Reaction Package must match compounds
Unit Operation must match compounds
Advice: Reaction package should adjust its IDs to match Material Object compound IDs
![Page 10: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/10.jpg)
Slide 10
Heat of reaction relates to heat of formation:
“Enthalpy” may or may not include heat of formation
“EnthalpyF” is not widely available (yet), but is sure to include heat of formation
Balance with EnthalpyF requires flash: e.g. “PHF”
Potential pitfalls: Heat of reaction
( )ii
fir HH ∑ −=∆− 0υ
![Page 11: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/11.jpg)
Slide 11
Standard specification issues (I)
Units of measure should be SI; kmol/h should be mol/s
Undefined items should be removed or defined: GetBaseReactant, GetPhaseCompounds
Derivatives are not available
There is no Validate() method: validation at SetMaterial()
Kinetic / Equilibrium reaction context: same
Basis argument should be revised for some calls
![Page 12: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/12.jpg)
Slide 12
Standard specification issues (II)
GetReactionConcBasis:
+ should apply to equilibrium – not kinetic – reactions
+ additional identifiers: “molarity”, “concentration”,
“moleFraction”, “massFraction”
Reaction specification document is from 2003
![Page 13: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/13.jpg)
Slide 13
Reactors supplied by COUSCOUS:
CSTR
EquilibriumReactor
FixedConversionReactor
PFR
Fixed conversion reactor: specify conversionof reactions (parallel or series)
Equilibrium reactor: combined phase and reaction equilibrium calculation
Continuously stirred tank reactor: mix of equilibrium and kinetic reactions, well mixed
Plug flow reactor: kinetic reactions, one dimensional model
![Page 14: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/14.jpg)
Slide 14
Why use a Reaction Package:
Uniform way of specification of reactions
Reusable throughout the document in multiple reactors
Reusable throughout multiple documents
Reusable in various simulation environments (…)
No duplication of data
![Page 15: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/15.jpg)
Slide 15
Implement!
This is an important interface
None of the major software vendors currentlysupport it
Support is required at COSE level
There is a reference implementation
![Page 16: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/16.jpg)
Slide 16
Acknowledgements:• Richard Baur• ChemSep: Ross Taylor, Harry Kooijman • CosmoTHERM: Frank Eckert• Michel Pons
Download COCO: http://www.cocosimulator.org/(or ask for a copy during the workshop)
Contact amsterCHEM for CAPE-OPEN consulting
Interoperability testing program:http://www.cocosimulator.org/index_compliancy.html
![Page 17: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/17.jpg)
Slide 17
COCO downloads
![Page 18: Cambridge AGM 2008 - COCO - the CAPE-OPEN to … flow reactor: kinetic reactions, one dimensional model Slide 14 Why use a Reaction Package: ¾Uniform way of specification of reactions](https://reader034.vdocuments.net/reader034/viewer/2022051800/5ad01fd57f8b9aca598d4aa8/html5/thumbnails/18.jpg)
Slide 18
ChemSep: ChemSep 6.10
CosmoLogic: CosmoTherm C21
HTRI: Xchanger Suite 5.0
Infochem: Multiflash 3.7
PSE: gPROMS 3.0.3
ProSim: ProSimPlus 2.1Simulis Thermo 1.2
Simsci-Esscor: Pro/II 8.1.3
SolidSim: SolidSim 1.1
TUV-NEL: PPDS v4.1.0.0
VMG: VMG Thermo 5.0