INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING

&

EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING

12TH

25TH

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Edited by

Krist V. Gernaey, Jakob K. Huusom and Rafiqul Gani

Department of Chemical and Biochemical Engineering Technical University of Denmark DK-2800 Lyngby, Denmark

PART B

COMPUTER-AIDED CHEMICAL ENGINEERING, 37

INTERNATIONAL SYMPOSIUM ON PROCESS SYSTEMS ENGINEERING AND

EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING

25TH

12TH

Elsevier Radarweg 29, PO Box 211, 1000 AE Amsterdam, The Netherlands The Boulevard, Langford Lane, Kidlington, Oxford OX5 1B, UK

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Contents

Contributed Papers T-3: Cyber-Infrastructure, Informatics and Intelligent SystemsLife cycle simulation for a process plant based on a two-dimensionalco-simulation approachMathias Oppelt, Gerrit Wolf, Leon Urbas 935On the process of building a process systems engineering ontology using a semi-automatic construction approachCanan Dombayci, Javier Farreres, Horacio Rodríguez, Edrisi Muñoz,Elisabet Capón-García, Antonio Espuña, Moisès Graells 941Graphical processing unit (GPU) accelerated solution of multi-dimensional population balances using high resolution finite volume algorithmBotond Szilagyi, Zoltan K. Nagy 947Development of computer aided modelling templates for model re-usein chemical and biochemical process and product design: import and export of modelsMarina Fedorova, Gregor Tolksdorf, Sandra Fillinger, Günter Wozny,Mauricio Sales-Cruz, Gürkan Sin, Rafiqul Gani 953BiOnto: An Ontology for biomass and biorefining technologiesNikolaos Trokanas, Madeleine Bussemaker, Eirini Velliou, Hella Tokos, Franjo Cecelja 959Linking process, electrical and logical connectivity for supported fault diagnosisDavid Dorantes Romero, Tone-Grete Graven, Nina F. Thornhill 965An interactive framework for building and analysing models of urban energy systemsK. Kuriyan 971Model-based analysis of waste management systems through a natural language approachVassilis Magioglou, Elisabet Capon-García, Sara Badr, Antonis Kokossis 977

vi Contents

Enterprise-wide scheduling framework supported by knowledge managementElisabet Capón-García, Edrisi Muñoz, José M. Laínez-Aguirre,Antonio Espuña, Luis Puigjaner 983Knowledge management to support the integration of scheduling and supply chain planning using Lagrangian decompositionEdrisi Muñoz, Elisabet Capón-García, Jose M. Laínez-Aguirre,Antonio Espuña, Luis Puigjaner 989An ontological approach to integration of planning and scheduling activities in batch process industriesMarcela Vegetti, Gabriela Henning 995Constructing an ontology for physical-chemical processesHeinz A Preisig 1001Contributed Papers T-4: Process and Product Synthesis-DesignImproved design strategies for flexible hydrogen networksChuei-Tin Chang, Che-Chi Kuo 1007An integrated reactive distillation process for biodiesel productionEduardo S. Perez-Cisneros, Ricardo Morales-Rodriguez, Mauricio Sales-Cruz, Tomás Viveros-García, Ricardo Lobo-Oehmichen 1013A sequential algorithm for the rigorous design of thermally coupled distillation sequencesJosé A. Caballero, Juan A. Reyes-Labarta, Ignacio E. Grossmann 1019Discovery of new zeolites for H2S removal through multi-scalesystems engineeringTingting Liu, Eric L. First, M. M. Faruque Hasan, Christodoulos A. Floudas 1025Optimization of a fusel oil separation system using a dividing wall columnJosé de Jesús Mendoza – Pedroza, Juan Gabriel Segovia – Hernández, Álvaro Orjuela – Londoño, Salvador Hernández 1031Silane production through reactive distillation with intermediate condensersJ. Rafael Alcántara – Avila, Hugo Alberto Sillas – Delgado, Juan Gabriel Segovia – Hernández, Fernando I. Gómez – Castro, Jorge A. Cervantes - Jauregui 1037Optimal production of furfural and DMF from algae and switchgrassMariano Martín, Ignacio E. Grossmann 1043CO2 as feedstock: A new pathway to syngasFlavio Manenti 1049

Contents vii

Design and optimization of intensified non-sharp distillation configurationsC. E. Torres Ortega, K. Stricker, M. Errico, B.-G. Rong 1055Deterministic global optimization of multistage melt crystallization processes in hydroformylationChristian Kunde, Achim Kienle 1061Design and economic evaluation of alternatives to effluents treatment on biodiesel production from soybean oil and palm oilAndré F. Young, Fernando L. P. Pessoa, Eduardo M. Queiroz 1067Synthesis of transcritical ORC-integrated heat exchanger networks for waste heat recoveryCheng-Liang Chen, Po-Yi Li, Hui-Chu Chen, Jui-Yuan Lee 1073Efficiency comparison of different design schemes of reactive distillation process for ethyl lactate production from fermentation-derived magnesium lactateBoonpradab Dangpradab, Panarat Rattanaphanee 1079Tailor-made green diesel blends design using a decomposition-basedcomputer-aided approachLi Yee Phoon, Haslenda Hashim, Ramli Mat, Azizul Azri Mustaffa 1085A mathematical programming targeting method to select treatment technologies ahead of designAthanassios Nikolakopoulos, Antonis Kokossis 1091Optimal structure synthesis of ternary distillation systemHiroshi Takase, Shinji Hasebe 1097Optimization and analysis of chemical synthesis routes for the production of biofuelsDouglas Allan, W. Alex Marvin, Srinivas Rangarajan, Prodromos Daoutidis 1103Design and economic evaluation of coal to synthetic natural gas (SNG) processBor-Yih Yu, I-Lung Chien 1109Water networks synthesis for industrial parks involving inter-plantallocationLin-lin Liu, Jian Wang, Jian-ping Li, Jian Du, Feng-lin Yang 1115Energy-saving design and control of a hybrid extraction/distillation system for the separation of pyridine and waterYi-Chun Chen, I-Lung Chien 1121Alternative hybrid liquid-liquid and distillation sequences for the biobutanol separationM. Errico, E. Sanchez-Ramirez, J. J. Quiroz-Ramìrez, J. G. Segovia-Hernández, B.-G. Rong 1127

viii Contents

Integrated product and process design for the optimization of mayonnaise creaminessArend Dubbelboer, Jo Janssen, Ardjan Krijgsman, Edwin Zondervan, Jan Meuldijk 1133Synthesis of indirect work exchanger network based on transshipment modelJian Du, Yu Zhuang, Lin-lin Liu, Ji-long Li, Jie Fan, Qing-wei Meng 1139Development of sustainable CO2 conversion processes for the methanol productionKosan Roh, Tuan B. H. Nguyen, Uthaiporn Suriyapraphadilok, Jay H. Lee, Rafiqul Gani 1145Optimal design of algae biorefinery processing networks for the production of protein, ethanol and biodieselPeam Cheali, Anthony Vivion, Krist V. Gernaey, Gürkan Sin 1151Synthetic methane from CO2: Dynamic optimization of the Sabatier process for power-to-gas applicationsAli El Sibai, Liisa Rihko-Struckmann, Kai Sundmacher 1157Inter-process heat integration by coordination among agent systems for heat exchanger network designNaoki KIMURA, Tetsuo KAYA, Shintarro MIYAMOTO, Yoshifumi TSUGE 1163Design and synthesis of batch processing plants: A consideration of utility aspect and using a robust scheduling platformEsmael R. Seid, Thokozani Majozi 1169A novel approach for the identification of economic opportunities within the framework of a biorefineryA. I. Torres, I. Cybulska, C. J. Fang, M. H. Thomsen, J. E. Schmidt, G. Stephanopoulos 1175Integrated design and control of semicontinuous processes using mixed integer nonlinear dynamic optimizationVida Meidanshahi, Thomas A. Adams II 1181A computational platform for simulation, design and analysis of a poly(lactic) acid production process from different lignocellulosic rawmaterialsEduardo S. Pérez-Cisneros, Lourdes Avilés-Cabrera, Verónica Medina-Bañuelos, Mauricio Sales-Cruz, Alberto Ochoa-Tapia, TomásViveros-García, Ricardo Lobo-Ohemichen 1187Simultaneous design of desalination plants and distribution water networkSebastián Herrera, Luis A. Cisternas, Edelmira D. Gálvez 1193

Contents ix

Optimal design of microfluidic platforms for diffusion-based PCR for “one-pot” analysis of cellsJordan Crow, Luke E. K. Achenie, Chang Lu, Sai Ma, Despina Nelie Loufakis, Zhenning Cao, Yiwen Chang 1199A systematic methodology for optimal mixture design in an integrated biorefineryLik Yin Ng, Viknesh Adniappan, Nishanth G. Chemmangattuvalappil,Denny K. S. Ng 1205A systematic visual approach to ionic liquid design for carbon dioxide captureFah Keen Chong, Nishanth G. Chemmangattuvalappil, Dominic C. Y. Foo, Mert Atilhan, Fadwa T. Eljack 1211Intensification of C5 separation process by heat integration and thermalcouplingHsiao-Ching Hsu, San-Jang Wang, John Di-Yi Ou, David Shan Hill Wong 1217Conceptual design of post-combustion CO2 capture processes - packedcolumns and membrane technologiesMathias Leimbrink, Anna-Katharina Kunze, David Hellmann, Andrzej Górak, Mirko Skiborowski 1223Natural gas to liquid transportation fuels and olefins (GTL+C2_C4) Onur Onel, Alexander M. Niziolek, Christodoulos A. Floudas 1229Life-cycle assessment principles for the integrated product and process design of polymers from CO2

Niklas von der Assen, Mathias Lampe, Leonard Müller, André Bardow 1235Optimization-based methodology for wastewater treatment plant synthesis – a full scale retrofitting case studyHande Bozkurt, Krist V. Gernaey, Gürkan Sin 1241An integrated framework for controllability assessment and solvent selection in post-combustion CO2 capture processesTheodoros Damartzis, Athanasios I. Papadopoulos, Panos Seferlis 1247Using product driven process synthesis in the biorefineryAlexandra Kiskini, Edwin Zondervan, Peter Wierenga, Edwin Poiesz, Harry Gruppen 1253Integrating expanders into sub-ambient heat exchanger networksChao Fu, Truls Gundersen 1259Water free XTL processes: is it possible and at what cost?Xinying Liu, Bilal Patel, Diane Hildebrandt 1265

x Contents

Energy and yield evaluation of an alcohols and hydrocarbons production plant using Rh-based catalysts with different promotersJúlio C. C. Miranda, Gustavo H. S. F. Ponce, Harvey Arellano-Garcia,Rubens Maciel F., Maria R. Wolf M. 1271Computer-aided process analysis of an integrated biodiesel processes incorporating reactive distillation and organic solvent nanofiltrationKathrin Werth, Kolja Neumann, Mirko Skiborowski 1277A thermodynamic targeting approach for the synthesis of sustainable biorefineriesBilal Patel 1283A sustainability driven methodology for process synthesis in agro-food industryJochem Jonkman, Jacqueline M. Bloemhof, Jack G. A. J. van der Vorst, Albert van der Padt 1289Evaluation of dimethyl carbonate and ethylene glycol production from biomassChayanit Choomwattana, Aksornchan Chaianong, Worapon Kiatkittipong, Pichayapan Kongpanna, Suttichai Assabumrungrat 1295Simulation of carbon-dioxide-capture process using aqueous ammoniaAkrawin Jongpitisub, Kitipat Siemanond, Amr Henni 1301Energy efficient bioethanol purification by heat pump assisted extractive distillation Anton A. Kiss, Hao Luo, Costin Sorin Bildea 1307Process design of a multi-product lignocellulosic biorefineryAristide Giuliano, Massimo Poletto, Diego Barletta 1313MINLP optimization model for water/wastewater networks with multiple contaminantsKittichai Pungthong, Kitipat Siemanond 1319Design of separation processes with ionic liquidsWorawit Peng-noo, Kusuma Kulajanpeng, Rafiqul Gani, Uthaiporn Suriyapraphadilok 1325Systematic screening of fermentation products as future platform chemicals for biofuelsKristen Ulonska, Birgitta E. Ebert, Lars M. Blank, Alexander Mitsos, Jörn Viell 1331From fed-batch to continuous enzymatic biodiesel productionJason Price, Mathias Nordblad, John M. Woodley, Jakob K. Huusom 1337Feed flexibility of CH4 combined reforming for methanol productionBenjamín Cañete, Nélida B. Brignole, Carlos E. Gigola 1343

Contents xi

Process alternatives for second generation ethanol production from sugarcane bagasseFelipe F. Furlan, Roberto C. Giordano, Caliane B. B. Costa, Argimiro R. Secchi, John M. Woodley 1349Simulation study of heat transfer enhancement due to wall boiling condition in a microchannel reactor block for Fischer-TropschsynthesisKrishnadash S. Kshetrimayum, Park Seongho, Jong Ikhwan, NaJonggeol,Han Chonghun 1355CO2 vs biomass: Identification of environmentally beneficial processes for platform chemicals from renewable carbon sourcesAndré Sternberg, Holger Teichgräber, Philip Voll, André Bardow 1361Design and optimization of intensified quaternary Petlyuk configurationMassimiliano Errico, Pietro Pirellas, Ben-Guang Rong, Juan Gabriel Segovia-Hernández 1367Techno-economic analysis of power and hydrogen co-production by an IGCC plant with CO2 capture based on membrane technologyDaniele Sofia, Aristide Giuliano, Massimo Poletto, Diego Barletta 1373Synthesis of water treatment processes using mixed integer programmingMariya N. Koleva, Eleftheria M. Polykarpou, Songsong Liu, Craig A. Styan,Lazaros G. Papageorgiou 1379Viability of technologies for CO2 capture and reuse in a FPSO: Technical, economic and environmental analysisBruna C. S. Lima, Ofélia Q. F. Araújo, José L. de Medeiros,Cláudia R. V. Morgado 1385A superstructure-based framework for simultaneous process synthesis, heat integration, and utility plant designS. Murat Sen, James A. Dumesic, Christos T. Maravelias 1391Process design and optimization of integrated shale gas process for green chemicals productionChang He, Fengqi You 1397Value-added chemicals from microalgae: A sustainable process design using life cycle optimizationJian Gong, Fengqi You 1403The effect of charge composition on the optimal operational parameters of a batch extractive distillation processLaszlo Hegely, Peter Lang 1409

xii Contents

VPPD Lab -The chemical product simulatorSawitree Kalakul, Rehan Hussain, Nimir Elbashir, Rafiqul Gani 1415Synthesis of flexible heat exchanger networks integrated with reconfigurable control designLautaro Braccia, Patricio Luppi, Maximiliano García, Marta S. Basualdo 1421Computer-aided approach for designing solvents blend for herbal phytochemical extractionSiti Nuurul Huda Mohammad Azmin, Nor Alafiza Yunus, Azizul Azri Mustaffa, Sharifah Rafidah Wan Alwi, Lee Suan Chua 1427Evolutionary algorithm for de novo molecular design considering multi-dimensional constraintsRobert H. Herring III, Mario R. Eden 1433Data mining and regression algorithms for the development of a QSPR model relating solvent structure and ibuprofen crystal morphologyShounak Datta, Robert H. Herring III, Mario R. Eden 1439Designing reactants and products with properties dependent on both structuresVikrant A. Dev, Nishanth G. Chemmangattuvalappil, Mario R. Eden 1445Conceptual design of an internally heat-integrated reactive distillation columnbased on thermodynamic and hydraulic analysisZixin Lin, Weizhong An, Yawei Xu, Jianmin Zhu 1451Carbon capture and utilisation: Application of life cycle thinking to process designRosa Cuellar-Franca, Ioanna Dimitriou, Pelayo Garcia-Gutierrez,Rachael H. Elder, Ray W. K. Allen, Adisa Azapagic 1457Topology optimization for biocatalytic microreactor configurationsInês P. Rosinha, Krist V. Gernaey, John M. Woodley, Ulrich Krühne 1463Design of hybrid heat-integrated configuration for indirect reactive distillation processesKuo-Chun Weng, Hao-Yeh Lee 1469Optimization of ionic liquid recycling in Ionic Liquid-based Three Phase Partitioning processesEnrique Alvarez-Guerra, Angel Irabien 1475Optimization of the Integrated Gasification Combined Cycle Using Advanced Mathematical ModelsBongani Mvelase, Thokozani Majozi 1481

Contents xiii

Contributed Papers T-5: Process Dynamics, Control and MonitoringNonparametric soft sensor evaluation for industrial distillation plantAndrey Torgashov, Konstantin Zmeu 1487Comparing temperature difference control schemes for dividing-wall distillation columnsYang Yuan, Haisheng Chen, Jieping Yu, Kejin Huang 1493A decentralised multi-parametric model predictive control study for a domestic heat and power cogeneration systemNikolaos A. Diangelakis, Efstratios N. Pistikopoulos 1499A control strategy for periodic systems - application to the twin-column MCSGPMaria M. Papathanasiou, Fabian Steinebach, Guido Stroehlein,Thomas Müller-Späth, Ioana Nascu, Richard Oberdieck, MassimoMorbidelli, Athanasios Mantalaris, Efstratios N. Pistikopoulos 1505Design of multiparametric NCO-tracking controllers for linear dynamic systemsMuxin Sun, Benoît Chachuat, Efstratios N. Pistikopoulos 1511A performance-oriented robust framework for the online model-basedoptimization and control of (fed-) batch systemsFrancesco Rossi, Flavio Manenti, Gintaras V. Reklaitis, GuidoBuzzi-Ferraris 1517Raman-based advanced control of an absorption desorption systemErik Esche, David Müller, Michael Maiwald, Günter Wozny 1523A comparative study between neural networks (NN)-based and adaptive-PID controllers for the optimal bio-hydrogen gas production in microbial electrolysis cell reactorAzwar M. Yahya, Mohd A. Hussain, A. K. Abdul Wahab, M. F. Zanil 1529Reaction monitoring of cementing materials through multivariate techniques applied to in situ synchrotron X-ray diffraction dataAlessandra Taris, Massimiliano Grosso, Mariarosa Brundu, Vincenzo Guida, Alberto Viani 1535Multivariate fault isolation using lasso-based penalized discriminant analysisTe-Hui Kuang, Zhengbing Yan, Yuan Yao 1541Flexible operation of CO2 capture processes integrated with power plant using advanced control techniquesAna-Maria Cormos, Mihaela Vasile, Mircea-Vasile Cristea 1547Modified minimum variance approach for state and unknown input estimationYukteshwar Baranwal, Pushkar Ballal, Mani Bhushan 1553

xiv Contents

A new software development methodology for controllability analysis of forced circulation evaporator systemAfshin Sadrieh, Parisa A. Bahri 1559A nonlinear quasi-unknown input observer for the chemostat droop modelAlexander Schaum, Thomas Meurer 1565PAT for reactive crystallization process optimization for phosphorus recovery from sewage sludgeYi Liu, Haiyan Qu 1571Time-optimal operation of diafiltration processes in the presence of foulingMartin Jelemenský, Ayush Sharma, Radoslav Paulen, Miroslav Fikar 1577Supercritical gas recycle analysis for surge control of centrifugal compressorsSara Budinis, Nina F. Thornhill 1583Software sensors design and selection for the production of biodiesel from grease trap wastesEfrén Aguilar-Garnica, Juan P. García-Sandoval 1589Improving data reliability for process monitoring with fuzzy outlier detectionHarakhun Tanatavikorn, Yoshiyuki Yamashita 1595Inversion-based feedforward control design for the droop modelAlexander Schaum, Thomas Meurer 1601Effect of solvent content on controllability of extractive distillation columnsWagner B. Ramos, Marcella F. Figueirêdo, Karoline D. Brito,Romildo P. Brito 1607High purity, high recovery, multi-component methanol distillation controlIsuru A. Udugama, Tajammal Munir, Robert Kirkpatrick, Brent R. Young, Wei Yu 1613Implementation of model predictive control in industrial gasoline desulfurization processKornkrit Chiewchanchairat, Pornchai Bumroongsri, Veerayut Lersbamrungsuk, Amornchai Apornwichanop, Soorathep Kheawhom 1619Maximizing profit of semi batch autocatalytic esterification process in the presence of disturbance: application of cascaded-conditional based online dynamic optimizationFakhrony S. Rohman, Suhairi A. Sata, Norashid Aziz 1625

Contents xv

MIMO neural Wiener based model predictive control (NWMPC) for MTBE reactive distillation using simulated annealing- particle swarm optimization (SA-PSO)Muhamad N. Murat, Sudibyo, Norashid Aziz 1631A real time particle size control framework in non-isothermal antisolvent crystallization processesNavid Ghadipasha, Stefania Tronci, Roberto Baratti, Jose A. Romagnoli 1637Multivariable adaptive Lyapunov fuzzy controller for pH neutralisation processMohd F. Zanil, Mohd A. Hussain 1643Detection of changes in fouling behaviour by simultaneous monitoring of thermal and hydraulic performance of refinery heat exchangersEmilio Díaz-Bejarano, Francesco Coletti, Sandro Macchietto 1649Dosage of filter aids in the case of pure surface filtration – an optimal control approachMichael Kuhn, Heiko Briesen 1655Best of breed control of platinum precipitation reactorsRotimi Agbebi, Carl Sandrock 1661Multivariate analysis of industrial scale fermentation dataLisa Mears, Rasmus Nørregård, Stuart M. Stocks, Mads O. Albaek, Gürkan Sin, Krist V. Gernaey, Kris Villez 1667Model-based observation and design of crystal shapes via controlled growth-dissolution cyclesHolger Eisenschmidt, Naim Bajcinca, Kai Sundmacher 1673Adsorption based competitive purity control in crystallizationAkos Borsos, Zoltan K. Nagy 1679Stabilizing control for reactor/separator processes with gas and liquid recyclesHiroya Seki 1685Extended VRFT method for controller design of nonlinear systems based on block-oriented model structuresJyh-Cheng Jeng, Yi-Wei Lin, Min-Wei Lee 1691Linear or nonlinear? Comparing measures of nonlinearityMalik M. Tahiyat, M. A. A. Shoukat Choudhury 1697Model predictive control for the self-optimized operation in wastewater treatment plantsMario Francisco, Sigurd Skogestad, Pastora Vega 1703Off-line tube-based robust model predictive control for uncertain and highly exothermic polymerization processesPornchai Bumroongsri, Veerayut Lersbamrungsuk, Soorathep Kheawhom 1709

xvi Contents

Optimization based constrained unscented gaussian sum filterKrishna K. Kottakki, Sharad Bhartiya, Mani Bhushan 1715Systematic control structure evaluation of two-stage-riser fluidized catalytic pyrolysis processesZhihong Yuan, Ping Wang, Mario R. Eden 1721Novel data segmentation methods for data driven process analysesRajesh Paul, M. A. A. Shoukat Choudhury 1727Robust model predictive control strategy for LTV and LPV systems of the internal reforming solid oxide fuel cellNarissara Chatrattanawet, Soorathep Kheawhom, Amornchai Arpornwichanop 1733Plantwide predictive monitoring of sulfur emissions in tail gas treatment unitsEva M. Speelmanns, Francesco Rossi, Andres R. Leon-Garzon, Flavio Manenti 1739Robust control of industrial propylene-propane fractionation processCristian Patrascioiu, Nicolae Paraschiv, Anh C. Minh, MarianPopescu 1745Improved optimization-based design of PID controllers using exact gradientsChriss Grimholt, Sigurd Skogestad 1751Enhancing xylitol bio-production by an optimal feeding policy during fed-batch operationOscar A. Prado-Rubio, Héctor Hernández-Escoto, DivaneryRodriguez-Gomez, Sarote Sirisansaneeyakul, Ricardo Morales-Rodriguez 1757Performance evaluation of bayesian state estimators for nonlinear dae systems using a moderately high dimensional reactive distillation column modelJalesh L. Purohit, Sachin C. Patwardhan, Sanjay M. Mahajani 1763State estimation in fermentation of lignocellulosic ethanol. Focus on the use of pH measurementsMiguel Mauricio-Iglesias, Krist V. Gernaey, Jakob K. Huusom 1769Dynamic simulation and analysis of slug flow impact on offshore natural gas processing: TEG dehydration, Joule-Thomson expansion and membrane separationLara de O. Arinelli, Ofélia Q. F. Araújo, José L. de Medeiros 1775Contributed Papers T-6: Abnormal Events Management and Process SafetyAutomata based test plans for fault diagnosis in batch processesChuei-Tin Chang, Wei-Chung Hsieh 1781

Contents xvii

Modelling and monitoring of natural gas pipelines: new method for leak detection and localization estimationXinghua Pan, M. Nazmul Karim 1787Dynamic artificial immune system with variable selection based on causal inferenceYidan Shu, Jinsong Zhao 1793A smart safety system for chemical processesRafael M. Soares, Argimiro R. Secchi, José C. Pinto 1799Shape constrained splines with discontinuities for anomaly detection in a batch processKris Villez, Jonathan Habermacher 1805Quantifying model uncertainty in scarce data regions – a case study of particle erosion in pipelinesWei Dai, Selen Cremaschi 1811Leak identification using extended Kitanidis-Kalman filterC. Ganesh, Pushkar Ballal, Mani Bhushan, Sachin C. Patwardhan 1817Process monitoring and fault detection in non-linear chemical process based on multi-scale kernel Fisher discriminant analysisNorazwan M. Nor, Mohd A. Hussain, Che R. C. Hassan 1823Hierarchical fault propagation and control strategy from the resilience engineering perspective: A case study with petroleum refining systemJinqiu Hu, Laibin Zhang, Xi Ma, Zhansheng Cai 1829Risk analysis applied to bioethanol dehydration processes: azeotropic distillation versus extractive distillationAdriana Avilés-Martínez, Nancy Medina-Herrera, Arturo Jiménez-Gutiérrez, Medardo Serna-González, Agustín J. Castro-Montoya 1835

Krist V. Gernaey, Jakob K. Huusom and Rafiqul Gani (Eds.), 12th International Symposium on Process Systems Engineering and 25th European Symposium on Computer Aided Process Engineering. 31 May – 4 June 2015, Copenhagen, Denmark © 2015 Elsevier B.V. All rights reserved.

Silane Production through Reactive Distillation with Intermediate Condensers J. Rafael Alcántara – Avilaa, Hugo Alberto Sillas – Delgadob, Juan Gabriel Segovia – Hernándezb, Fernando I. Gómez – Castrob, Jorge A. Cervantes - Jaureguic aDepartment of Chemical Science and Technology, The University of Tokushima, 2-1 Minami Josanjima-cho, Tokushima 770-8506, Japan. bDepartamento de Ingeniería Química, División de Ciencias Naturales y Exactas Universidad de Guanajuato, Campus Guanajuato, Noria Alta s/n, Guanajuato 36050, Mexico. cDepartamento de Química, División de Ciencias Naturales y Exactas Universidad de Guanajuato, Campus Guanajuato, Noria Alta s/n, Guanajuato 36050, Mexico.

Abstract This work shows that it is feasible to obtain a high purity of silane over 99% and almost complete conversion of trichlorosilane to silane and silicon tetrachloride by a typical reactive distillation column. Nevertheless, the normal reactive distillation column possesses the shortage of high refrigeration requirement. By removing heat at temperature higher than that at the condenser it is possible to reduce cooling requirements at the condenser. In this work, a superstructure representation, rigorous simulations, and optimization problems were combined to derive optimal reactive distillation columns which can realize heat integration between stages and utilities. The results showed that the installation of two inter-condensers results in the best option with economic savings. Keywords: Reactive distillation, energy savings, silanes.

1. Introduction Photovoltaics (PV) use semiconductor materials to generate electricity from solar energy. Semiconductors have electrical conductivities greater than insulators but lower than metals which are good conductors. At low temperatures and high level of purity, they are insulators but at high temperatures and/or when they are doped and excited by sunlight, they conduct electrons. The most commonly used semiconductor element is silicon. Therefore silicon today is the most important material in PV industry. The most well-known chemical route to produce solar-grade silicon is the Siemens process. However, the extremely high consumption of electrical energy as well as the corrosion caused by the byproduct (hydrochloric acid) in some way has limitations in the production of low-cost polysilicon. Other very well known route to produce silane is the disproportionation reactions of SiHCl3 involving the formation of dichlorosilane (SiH2Cl2) and monochlorosilane (SiH3Cl) as intermediates and tetrachlorosilane (SiCl4) as by product (Bakay, 1976) The conventional process for highly pure silane production from trichlorosilane disproportionation is through two reactors and several separation units. However, due to unfavorable chemical equilibrium, this reaction and separation process requires an extremely large recycle ratio and thus the cost of energy as well as

1038 J.R. Alcántara-Avila et al.

investment is very high. In this context, Reactive Distillation (RD) can be suitable for the disproportionation reactions because it eliminates conversion and phase equilibrium limitations by continuous removal of products from the reaction zone unit (Sundmacher and Kienle, 2003). It can be considered that one of the major disadvantages in using reactive distillation for the disproportionation of trichlorosilane is the low boiling point (-112°C) of the target product at the top of the column (silane) and enforces the use of refrigeration services to condensate it. To alleviate this issue, the use of intermediate condensers can be proposed to reduce the energy consumption. In this work, we investigate the feasibility of applying reactive distillation to the production of silane through the disproportionation of trichlorosilane. The design and rigorous optimization, considering all feasible alternatives, of reactive distillation column with inter-condensers has been studied as a feasible alternative to alleviate this drawback.

2. Case Study The production of silane (SiH4) through disproportionation of thrichlorosilane (SiHCl3) in a reactive distillation column has been studied. The reaction occurs in three steps, having as intermediates dichlorosilane (SiH2Cl2) and monochlorosilane (SiH3Cl) and as by-product chlorosilane (SiCl4), as follows:

2SiHCl3 SiH2Cl2 + SiCl4

2SiH2Cl2 SiH3Cl + SiHCl3

2SiH3Cl SiH4 + SiH2Cl2

(1)

(2)

(3)

The L-V equilibrium has been modelled using the Peng-Robinson equation of state (Huang et al., 2013). The reaction occurs in liquid phase, using as catalyst Amberlyst A-21. For the disproportionation of trichlorosilane using such catalyst, a pseudo-homogeneous kinetic model has been proposed (Li, 1988). To model the reactive distillation column, the RadFrac module of Aspen Plus V8.0 has been used. The feed stream has a flow rate of 10 kmol/h of pure trichlorosilane, and enters to the column at 5.5 atm and 50°C. Silane is obtained at the top of the column with a purity of 99 mol%, while silicon tetrachloride is the bottoms product, with a purity of 99 mol%. The condenser operates at 506 kPa, with a pressure drop of 0.5 kPa per stage. A representation of a reactive distillation column is shown in Figure 1a. Since the condenser operates at temperatures lower than 0°C, the use of a refrigerant is necessary, increasing the cost of the separation.

Figure 1. (a) Reactive distillation column, (b) Reactive distillation column with an intermediate heat exchanger.

Silane Production through Reactive Distillation with Intermediate Condensers 1039

To reduce the cooling duty at the condenser, the use of intermediate heat exchangers is investigated in the next section. A representation of a reactive distillation column with a single intermediate exchanger is shown in Figure 1b.

3. Installation of Inter-condensers and Inter-reboilers in Reactive Distillation: Optimization Procedure The vapor stream leaving at the top of a distillation column must be condensed at the lowest temperature condition while the liquid stream leaving at the bottom must be heated at the highest temperature condition. For our reactive column, silane is obtained at the top and it must be condensed at about -78 °C, thus an expensive refrigeration system is required to provide cooling at temperatures below -85 °C. Typically, to avoid condensing at such low temperature levels, the column operating pressure could be increased, however, this option would be impractical because of catalyst deactivation at high pressure. A second alternative, which is exploited in this work, implies cooling at higher temperatures than that at the condenser, allowing the use of less expensive cooling utilities. The cooling and heating utilities used are shown in Table 1 where R1, R2, and R3 denote refrigeration systems at three different temperatures, CHW and CW denote chilled and cooling water, respectively; and MS denotes steam at 6.1 atm.

Table 1. Utilities for cooling and heating.

ID Inlet temperature (ºC) Outlet temperature (ºC) Cost (USD/MWh) R1 -88 -88 151.94 R2 -30 -30 34.67 R3 -20 -20 28.40

CHW 5 15 15.95 CW 30 40 1.274 MS 160 160 50.58

The selection of the best locations and utilities for heat integration must consider two important features in heat-integrated stages: 1. The heat removed or added at a stage in a rectifying or stripping section is not

equal to the net condenser or reboiler duty reduction. 2. The heat removed or added at stages modifies the stage vapor-liquid equilibrium

composition, thus the temperature profile changes in the column. The installation of inter-condensers and inter-reboilers affect both the reaction rate and vapor-liquid equilibrium which results in changes of the equipment size and in operating conditions. A previous work by Huang et al., (2013) studied the disproportionation of trichlorosilane through extensive simulations to find feasible locations and heat loads in inter-condensers. In this work, all the possibilities for cooling at locations other than the condenser and for heating at locations other than the reboiler for a reactive distillation column are comprised in the superstructure shown in Figure 2, which is formulated as an optimization problem. The adopted objective function, which minimizes the operating cost in a reactive distillation column by finding optimal locations and heat loads in inter-condensers and/or inter-reboilers, is as follows:

1040 J.R. Alcántara-Avila et al.

STRjHUi

jii

CUjRECi

jij QCQCOHOC ex,

heatex,

coolmin (4)

where REC is the set of stages in the rectifying section subject to the installation of a condenser and inter-condensers, STR is the set of stages in the stripping section subject to the installation of a reboiler and inter-reboilers, CU is the set of cooling utilities, and HU is the set of heating utilities. Ccool is the cost of cooling utilities while Cheat is the cost of heating utilities. ex

, jiQ is the amount of heat exchanged between heat sources HSO (i.e., HURECHSO ) and heat sinks HSI (i.e., CUSTRHSI ). Finally, OH are the annual operation hours. Changes in the condenser and reboiler duties due to heat integration at stages in a column are predicted through the use of compensation terms (Alcántara-Avila et al., 2013). Other constraints for the problem are the energy balances, equations for the calculation of the log mean temperature difference ( TLM), which is used to determine the temperature driving force for heat transfer in exchangers; and additional constraints to enforce a determined number of heat exchangers in the rectifying and stripping sections and to allocate heat exchangers in feasible heat exchange networks. The log mean temperature difference is used as feasibility criterion for heat integration. The feasibility criterion based on the “Big-M” formulation is as follows:

HSIjHSOiTMQ jiji ,0,LMex, (5)

where M is a large number. Since distillation is inherently characterized by a set of nonlinear and nonconvex equations, a simulation software was used to handle them to find optimal values of continuous variables. However, to find optimal values of integer variables (i.e., locations of inter- condensers and/or inter-reboilers) an optimization software was used. Figure 3 shows a flowchart for the proposed iterative procedure, which combines the simulation and optimization software, to find the best reactive distillation column with inter-condensers and/or inter-reboilers. The procedure in Figure 3 was adopted to avoid the solution of complex mixed integer nonlinear and nonconvex mathematical problems.

Figure 2. Superstructure representation of the reactive distillation column

Silane Production through Reactive Distillation with Intermediate Condensers 1041

Figure 3. Flowchart of the iterative optimization procedure: Simulation software (solid

black lines), optimization software (dasshed lines), interface (solid grey lines).

4. Results

A typical reactive distillation column was investigated first which composed of three sections: the rectifying, catalytic reaction and stripping sections, located at the upper, middle, and lower part, respectively, with the solid catalyst packed in the middle of the column. Trichlorosilane is fed into the column at the middle of the reaction section. Then disproportionation takes place in the reaction section and vaporous product mixture containing light components ascend to the rectifying section while the heavy components descend to the stripping section. Unreacted intermediate products, which rise in the rectifying section towards the condenser, return to the reaction section with the help of the top re ux ow, and unreacted intermediate products, which fall in the stripping section towards the reboiler, return to the reaction section with the help of the boilup stream.

Figure 4. (a) Conventional RD, (b) RD with one inter-condenser, (c) RD with two inter-

condensers

1042 J.R. Alcántara-Avila et al.

To generate the optimal design, the number of stages in the column, the number of reactive stages, the position of the reactive stage, the position of the feed stage, the reflux ratio and the operating pressure were manipulated. The optimum RD column without any intermediate heat exchangers is shown in Figure 4a. The RD with one inter-condenser is shown in Figure 4b, and the RD with two inter-condensers is shown in Figure 4c. The OC remarkably drops due to the installation of inter-condensers while the EC (Equipment Cost) slightly increases for Figure 4c. In all cases, the liquid residence time of 2.5 s on each stage which is defined as hold-up/liquid-flow-rate. The column is operated at a top pressure of 506.6 kPa with a pressure drop through each stage of 0.5 kPa. The purity of silane in distillate in mole fraction is 0.99. 10 kmol/h of trichlorosilane were fed at 50 °C and 557.3 kPa. The installation of inter-condensers above the feed stage in the catalytic reaction section (Figure 4c) lowers the temperature profile resulting in higher concentrations of SiH2Cl2 and SiH3Cl in the liquid phase, thus SIH4 generation is boosted. In addition, although all cases in Figure 4 had the same trichlorosilane conversion (99.25%), the total liquid amount of intermediate species (SiHCl3, SiH2Cl2, SiH3Cl) entering at the top of the catalytic reaction section is 82 kmol/h for Figures 4a and 4b, and 22.7 kmol/h for Figure 4c, respectively. The previous results show how the installation of inter-condensers can effectively reduce the flow rate of intermediate species.

5. Conclusions It has been proved that it is feasible to obtain a high purity of silane over 99% and a conversion above 99% of trichlorosilane to silane and silicon tetrachloride by the presented reactive distillation columns. The heat removal and addition at stages result in changes of the temperature profile, vapor-liquid equilibrium and reaction rate inside the reactive column. In this work, an optimization procedure was proposed to deal with these changes by iteratively updating the temperature profile and locations of side heat exchangers. In the optimization, the combinatorial problem between stages and utilities was solved while in the simulation, the synthesis problem for the obtained optimal heat integration network was solved. The location of side heat exchangers depend on the estimation of changes in the condenser and reboiler energy requirements due to heat integration, for these purposes, the concept of compensation terms was effectively adopted.

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