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Automatised Implementation of CAPE-OPEN Interfaces: a Workfow for Equation-Based Flowsheet Modelling

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Automatised Implementation of CAPE-OPEN Interfaces: a Workfow for Equation-Based Flowsheet Modelling Automatised Implementation of CAPE-OPEN Interfaces: A Workfow for Equation-Based Flowsheet Modelling vorgelegt von M.Sc. Gregor Stefan Tolksdorf von der Fakultät III - Prozesswissenschaften der Technischen Universität Berlin zur Erlangung des akademischen Grades Doktor der Ingenieurwissenschaften - Dr.-Ing. - genehmigte Dissertation Promotionsausschuss: Vorsitzender: Prof. Dr.-Ing. Felix Ziegler Gutachter: Prof. Dr.-Ing. habil. Jens-Uwe Repke Gutachter: Dr. Richard Baur Gutachter: Prof. Dr.-Ing. habil. Prof. h.c. Dr. h.c. Günter Wozny Tag der wissenschaftlichen Aussprache: 30.09.2019 Berlin 2019 meinen Eltern Vorwort Die vorliegende Arbeit entstand während meiner Tätigkeit als wissenschaftlicher Mitarbeiter am “Fachgebiet Dynamik und Betrieb technischer Anlagen” (DBTA) der Technischen Universität Berlin. Von Mitte 2013 bis Ende 2017 wurde meine Forschung im Rahmen der Exzellenzinitiative des Bundes und der Länder im Exzellenzcluster “Unifying Concepts in Catalysis” (UNICAT) gefördert. Ich möchte diese Stelle nutzen, um mich noch einmal bei meinen Gutachtern Prof. Wozny, Dr. Baur und Prof. Repke zu bedanken. Der Übergang der Profes- sur am Fachgebiet DBTA von Prof. Wozny, der das Fachgebiet bis 2015 über 22 Jahre lang geleitet hat, zu Prof. Repke, der die Nachfolge im Jahr 2016 übernom- men hat, machte meine Situation etwas komplizierter. Ich bedanke mich daher bei Prof. Repke für das Vertrauen, es mir fast bedingungslos zu ermöglichen, meine angefangene Arbeit erfolgreich zu beenden. Ich danke Dr. Baur für seinen Blick von außerhalb des Unibetriebs auf meine Arbeit und seine Kommentare im Zusammenhang mit meiner Forschung. Mein größter Dank gilt Prof. Wozny, der es mit seiner menschlichen, integren Art geschaft hat, mich davon zu überzeu- gen, als wissenschaftlicher Mitarbeiter eine Promotion anzustreben, in der ich mein Wissen und meine Fähigkeiten in der Schnittstelle von Informatik und Ver- fahrenstechnik praktisch anwenden kann. Aus unseren Gesprächen – Gesprächen zwischen unterschiedlichen Generationen – konnte ich viel Erfahrung mitnehmen und meine Ansichten zu Arbeits- und Lebenseinstellungen schärfen. Meine Zeit als wissenschaftlicher Mitarbeiter ist für mich auch immer mit den Kollegen verbunden, mit denen ich zusammenarbeiten durfte und die ein aus- gesprochen positives, fruchtbares Arbeitsklima geschafen haben. Allen voran muss ich Erik danken; niemand konnte annähernd so viel Verständnis für mein Promotionsthema und meine Alltagsarbeit an MOSAIC aufbringen wie er. Als nächstes möchte ich explizit meine Kollegen vom “Wimi-Jahrgang” 2013 erwäh- nen: Eva, Sandra und Sebastian. Unsere regelmäßigen Trefen in den ersten Monaten unserer gemeinsamen Zeit haben mir von Anfang an geholfen, über v Vorwort den Tellerrand meines eigenen Themas hinaus zu schauen. Desweiteren haben mir für die Einarbeitung in MOSAIC und die darauf folgenden Erweiterungen die unzähligen Gespräche mit Robert (Kraus), David (Müller), Alejandro, Al- berto, Matthias und Johannes sowie meinen Flur-Kollegen Markus, Eva, Sandra, Saskia, Erik, Tim, Henning, Robert (Wilhelm), Thomas, Joris und Christian un- ablässig neue Inspiration für Verbesserungen gegeben. Für einige Fragen, die sich mir im Zusammenhang mit CAPE-OPEN stellten, gab es keinen besseren Experten als Jasper van Baten; ohne seine Hilfsbereitschaft und Antworten im Online-Forum würde ich mir jetzt wahrscheinlich immer noch wegen scheinbar unlösbarer Implementierungsprobleme den Kopf zerbrechen. Zum Abschluss danke ich meinen Eltern, die mich mein ganzes Leben lang be- dingungslos unterstützt, nie an mir gezweifelt und sich gerne immer wieder von meiner Arbeit haben berichten lassen – auch wenn vielleicht nicht immer alles direkt verständlich war, was ich von mir gegeben habe. Ihnen widme ich diese Arbeit. Recklinghausen, im Oktober 2019 Gregor Tolksdorf vi Contents Vorwortv Abstract xi Abbreviations xv 1 Introduction1 1.1 Motivation . .1 1.2 Short Introductory Example . .2 1.3 Research Question and Objectives . .3 1.4 Outline . .4 2 Theoretical Background and Related Developments5 2.1 Units of Measurement . .8 2.2 Unit Operations in Chemical Engineering . 12 2.3 Flowsheet Simulation . 14 2.3.1 Basic Ideas . 14 2.3.2 Physical Properties . 14 2.3.3 Solving a Flowsheet . 16 2.3.4 Customizing of Unit Operations . 18 2.4 CAPE-OPEN . 21 2.4.1 History and Ideas . 21 2.4.2 CAPE-OPEN Unit Operations . 23 2.4.3 CAPE-OPEN Thermodynamics and Physical Properties . 25 2.4.4 CAPE-OPEN Numerics . 26 2.4.5 CAPE-OPEN Common Interfaces . 28 2.4.6 Critical Acclaim . 28 2.5 Related Developments . 31 2.5.1 Functional Mockup Interface . 32 2.5.2 Systematic Modelling . 32 2.5.3 Interoperability and Implementation of CAPE-OPEN .. 33 vii Contents 2.5.4 Recapitulation of the Related Developments . 35 3 Problem Analysis 39 3.1 MOSAICmodeling . 39 3.1.1 Basics . 39 3.1.2 Workfow of Modelling . 41 3.1.3 Workfow of Code Generation . 57 3.2 Target Workfow and Gap Analysis . 64 3.2.1 Target Workfow . 64 3.2.2 Gap Analysis of Missing Features . 76 4 Concept and Implementation 81 4.1 Filling the Identifed Gaps . 81 4.1.1 Composition of Hierarchical Systems . 81 4.1.2 Engineering Units . 88 4.1.3 Function Calls . 101 4.1.4 Parameters . 103 4.1.5 Unit Operation Ports . 107 4.1.6 User-Defned LangSpecs (UDLS) . 110 4.1.7 Unit Operation Export-Editor . 116 4.2 Code Implementation and Distribution of Unit Operations . 121 4.2.1 Applied Technologies . 121 4.2.2 Creation on Server . 125 4.3 Additional New Features Despite of Core Unit Operations . 131 4.3.1 Filling Smaller Gaps . 131 4.3.2 Improving Usability and Convenience . 133 5 Application and Case Studies 137 5.1 Reusing a Compatible Unit Operation . 137 5.1.1 Membrane Separation . 137 5.2 Creating a New Unit Operation . 142 5.2.1 MixerSplitter . 142 5.3 Extending an Existing Model Towards CAPE-OPEN . 150 5.3.1 Existing Deisobutanizer Model . 150 5.3.2 Extension Towards CAPE-OPEN . 152 5.3.3 Execution as a CAPE-OPEN Unit Operation . 163 5.4 Documentation-based Flowsheeting . 168 viii Contents 6 Evaluation 171 6.1 Modelling Guidelines . 171 6.2 Achievements . 173 6.3 Limitations and Future Work . 174 7 Conclusions 181 A CAPE-OPEN Interfaces 183 B Export Editor Manual 189 B.1 Introduction . 189 B.2 Unit Model . 189 B.3 Unit Properties . 192 B.3.1 Variables / Fixed Parameters . 192 B.3.2 Adjustable Parameters . 192 B.3.3 Open Ports . 196 B.4 Options and Creation . 198 B.4.1 Code Generation . 198 B.4.2 Server . 201 C XML Schemas 205 D Database Tables 207 E UML Class Diagrams of MOSAICmodeling Elements 211 F Full Documentation of Example Models 215 F.1 CAPE-OPEN Membrane . 215 F.2 CAPE-OPEN MixerSplitter . 220 F.2.1 Additional MixerSplitter Screenshots . 226 F.3 CAPE-OPEN TwoCompundColumn . 228 F.3.1 Additional TwoCompoundColumn Screenshots . 259 F.4 Documentation-based Flowsheeting . 263 F.5 Public Notation . 273 G Publications 279 List of Figures 285 ix Contents List of Tables 289 Bibliography 291 x Abstract Deutsche Kurzfassung Um fortlaufend neue, bessere Produktionsprozesse in immer kürzerer Zeit en- twickeln zu können, ist die chemische Industrie darauf angewiesen, das Verhal- ten der geplanten Anlagen simulieren zu können, bevor sie tatsächlich gebaut werden und in Betrieb gehen. Für eine aussagekräftige Simulation werden math- ematische Modelle benötigt, die das Verhalten der einzelnen Prozesse und An- lagenteile sowie deren Zusammenwirken beschreiben und in die das Wissen von Physikern, Chemikern und Ingenieuren einfießt. Zur Erstellung und Verwal- tung solcher mathematischen Modelle existiert die vom Fachgebiet Dynamik und Betrieb technischer Anlagen an der Technischen Universität Berlin entwickelte, webbasierte Modellierungs- und Codeerzeugungsumgebung MOSAICmodeling. Mit dieser Software ist es möglich, ein bereits erstelltes und validiertes Modell in einem anderen Kontext oder auch in einer anderen Programmierumgebung weiter zu verwenden. In der vorgelegten Arbeit wird eine neue Methodik en- twickelt und angewendet, durch die zusätzlich Schnittstellen gemäß des CAPE- OPEN -Standards automatisiert implementiert werden können. MOSAICmodeling ist ein Vertreter der gleichungsbasierten Modellierungsum- gebungen, für die es im Allgemeinen schwierig ist, Modelle direkt in sogenannter Flowsheeting-Software (auch Fließbildsimulatoren genannt) einzusetzen. Um solche Herausforderungen zu bewältigen, wurde vor rund 20 Jahren zum Zweck des Austauschs von Simulationsmodellen in Fließbildsimulatoren der interna- tionale CAPE-OPEN -Standard entwickelt, der im Rahmen dieser Arbeit herange- zogen wird. Eine Analyse zeigt, dass für die Implementierung dieses Standards kombiniertes Wissen aus dem Bereich der Informatik und der Verfahrenstech- nik von großer Bedeutung ist. Die Entwicklung eines Mechanismus, mit dem eine automatisierte Implementierung des Standards ohne tieferes Programmier- wissen möglich ist, verspricht ein efektiveres Arbeiten der Verfahrensingenieure, xi Abstract vermeidet fehleranfällige Handarbeit und kann zu einer erweiterten Verbreitung des Standards führen. Dies wiederum kann den Austausch von Wissen erle- ichtern und die Wiederverwendbarkeit der Modelle in unterschiedlichen Simula- tionsumgebungen steigern, wodurch die jeweils am besten geeignete Simulation- ssoftware gewählt werden kann und nicht zwangsläufg diejenige genutzt werden muss, mit der das Modell zuerst erstellt und simuliert wurde. Dazu wird in dieser Arbeit ein Workfow hergeleitet und vorgestellt, mit dem systematisch neue oder existierende, gleichungsbasierte Modelle von verfahrenstechnischen
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