European Symposium on Computer-Aided Process Engineering-15 [recurso electrónico] 38th European Symposium of the Working Party on Computer Aided Process Engineering : ESCAPE-15, 29 May - 1 June 2005, Barcelona, Spain

This proceedings book contains papers presented at the 15th European Symposium on Computer Aided Process Engineering (ESCAPE-15), held in Barcelona, Spain, from May 29June 1, 2004. These proceedings consist of two volumes, which include the contributed papers organised in five classes paralleling the five themes of the Symposium. A complementary CD-ROM contains all the papers presented at the symposium. The ESCAPE (European Symposium on Computer Aided Process Engineering) series brings the latest innovations and achievements by leading professionals. The series acts as a forum for engineers, scientists, researchers, managers, and students from academia and industry to present and discuss progress being made in research and application of CAPE. ESCAPE-15 has focused on recent developments of New Systems Methodologies and Computer Aided Applications in Process Engineering in general and in the following areas of chemical engineering in particular: Computing methods for CAPE Modelling and simulation Process and product design Process operation and control Integrated approaches in CAPE * Provides this year's comprehensive overview of the current state of affairs in the CAPE community * Includes a complementary CD-ROM containing all the papers presented at the symposium * Contains reports from the frontiers of science by the field's most respected scientists Content: Preface Page v Luis Puigjaner, Antonio Espuña International Scientific Committee Page vi Enterprise-wide decision support systems: PSE contributions & promise Page 1 G.V. Rex Reklaitis Modelling across the process life cycle: A risk management perspective Original Research Article Pages 3-19 Ian T Cameron Integrated chemical product-process design: CAPE perspectives Original Research Article Pages 21-30 Rafiqul Gani The statistical simplex method for experimental optimization with process data Original Research Article Pages 31-36 Ernesto C. Martínez Robust parameter estimation in nonlinear dynamic process models Original Research Article Pages 37-42 María Rodríguez-Fernández, Antonio A. Alonso, Julio R. Banga State space analysis, a tool for progress Original Research Article Pages 43-48 Javier Villa Briongos, Jesús Guardiola Soler About the relevance of mathematical programming and stochastic optimisation methods: Application to optimal batch plant design problems Original Research Article Pages 49-54 Ponsich Antonin, Azzaro-Pantel Catherine, Domenech Serge, Pibouleau Luc A lagrangean duality based branch and bound for solving linear stochastic programs with decision dependent uncertainty Original Research Article Pages 55-60 Vikas Goel, Ignacio E. Grossmann Stochastic MINLP optimisation using simplicial approximation Original Research Article Pages 61-66 Vishal Goyal, M.G. Ierapetritou A robust and efficient mixed-integer non-linear dynamic optimization approach for simultaneous design and control Original Research Article Pages 67-72 Antonio Flores-Tlacuahuac, Lorenz T. Biegler Towards an efficient mathematical procedure for calculating dynamic adsorption process Original Research Article Pages 73-78 Agnes P. Scheer, Eduardo C.V. Toledo, Rubens M. Filho, Maria R. Wolf-Maciel The numerical solution of moving boundary problems using the moving finite element method Original Research Article Pages 79-84 Rui Robalo, Carlos Sereno, Maria do Carmo Coimbra, Alírio Rodrigues A novel feasibility analysis approach based on dimensionality reduction and shape reconstruction Original Research Article Pages 85-90 Ipsita Banerjee, Marianthi G. Ierapetritou Identification of vertex and nonvertex critical points for large-scale approximate stochastic optimization Original Research Article Pages 91-96 Zorka Novak Pintarič, Zdravko Kravanja Infinite/infinite analysis as a tool for an early oriented synthesis of a reactive pressure swing process Original Research Article Pages 97-102 Jordi Bonet, Raphaële Thery, Xuan-Mi Meyer, Michel Meyer, Jean-Michel Reneaume, Maria-Isabel Galan, José Costa CFD modelling of mass transfer and interfacial phenomena on single droplets Original Research Article Pages 103-108 Sylvia Burghoff, Eugeny Y. Kenig Construction of a web–based library for testing the performance of numerical software for ODEs Original Research Article Pages 109-114 Tova Alva, Mordechai Shacham, Neima Brauner, Michael B. Cutlip Global optimization of ordinary differential equations models Original Research Article Pages 115-120 Angelo Lucia, Meghan L. Bellows, Leah M. Octavio A software toolbox for the dynamic optimization of nonlinear processes Original Research Article Pages 121-126 María-Sonia G. García, Eva Balsa-Canto, Antonio A. Alonso, Julio R. Banga Long-range process planning under uncertainty via parametric programming Original Research Article Pages 127-132 André Hugo, Stratos Pistikopoulos Global solution of mixed-integer dynamic optimization problems Original Research Article Pages 133-138 Benoît Chachuat, Adam B. Singer, Paul I. Barton Computational fluid dynamic modelling of atomisation processes in turbulent flows Original Research Article Pages 139-144 N. Beheshti, A.A. Burluka, M. Fairweather Multi-objective design space exploration under uncertainty Original Research Article Pages 145-150 Soorathep Kheawhom, Paisan Kittisupakorn Strategies for numerical integration of discontinuous DAE models Original Research Article Pages 151-156 Domingos Fabiano de S. Souza, Roberta C. Vieira, Evaristo C. Biscaia Jr. Direct initialisation and solution of high-index DAE systems Original Research Article Pages 157-162 Rafael de P. Soares, Argimiro R. Secchi The bivariate spatially distributed population balance equation: An accurate reduction technique Original Research Article Pages 163-168 Menwer M. Attarakih, Hans-Jörg Bart, Naim M. Faqir Opportunities and challenges of using sequential quadratic programming (SQP) for optimization of petroleum production networks Original Research Article Pages 169-174 Marta Dueñas Díez, Kari Brusdal, Geir Evensen, Tor Barkve, Are Mjaavatten On the development and implementation of knowledge-driven optimisation schemes: an application in non-isothermal reactor network synthesis Original Research Article Pages 175-180 Victoria M. Ashley, Patrick Linke Optimization under fuzzy if-then rules using stochastic algorithms Original Research Article Pages 181-186 Jorge R. Rodríguez, María R. Méndez, Eugenio F. Carrasco A hybrid algorithm for solving two-stage stochastic integer problems by combining evolutionary algorithms and mathematical programming methods Original Research Article Pages 187-192 Jochen Till, Guido Sand, Sebastian Engell, Michael Emmerich, Lutz Schönemann Adaptive optimization of noisy black-box functions inherent in microscopic models Original Research Article Pages 193-198 Eddie Davis, Aditya Bindal, Marianthi Ierapetritou On-line optimization applied to large scale plants Original Research Article Pages 199-204 Claudia J.G. Vasconcelos, Rubens Maciel Filho, Renato Spandri, Maria R. Wolf-Maciel Optimisation of integrated gasification combined cycles in refineries Original Research Article Pages 205-210 C. Navarro, Zhigang Shang, H. Wei Multi-objective optimization of an industrial isoprene production unit by using genetic algorithm approach Original Research Article Pages 211-216 Rita M.B. Alves, Claudio A.O. Nascimento, Luiz V. Loureiro, Pascal Floquet, Xavier Joulia Prediction of solubilities of complex medium-sized chemicals. Solutes in pure solvents, mixed solvents and cosolvent mixtures Original Research Article Pages 217-222 J. Abildskov, J.P. O'Connell Numerical analysis of higher-order singularities in complex chemical process models in ProMoT Original Research Article Pages 223-228 Michael Krasnyk, Martin Ginkel, M. Mangold, Achim Kienle A dynamic approach to the dimension reduction of chemical kinetic schemes Original Research Article Pages 229-234 H. Huang, M. Fairweather, A.S. Tomlin, J.F. Griffiths, R.B. Brad New approaches for representing, analyzing and visualizing complex kinetic mechanisms Original Research Article Pages 235-240 Ioannis P. Androulakis A kinetic generator of hydrocarbon pyrolysis mechanisms Original Research Article Pages 241-246 Sauro Pierucci, Eliseo Ranzi, Mario Dente, Simon Barendregt An adaptive reduction scheme to develop flexible reduced chemistry models for reactive flow simulations Original Research Article Pages 247-252 Ipsita Banerjee, Marianthi G. Ierapetritou Simulation of o -xylene oxidation into phthalic anhydride: Rigorous multitubular catalytic reactor modelling and exportation into the process flowsheet Original Research Article Pages 253-258 J.A. Jara, A. Garea, J.A. Irabien CFD modelling and divergence criterion for safety of chemical reactors Original Research Article Pages 259-264 Aleksandra Milewska, Leszek Rudniak, Eugeniusz Molga Process modelling goals: concepts, structure and development Original Research Article Pages 265-270 Ian T. Cameron, Eric S. Fraga, I.D.L. Bogle Computer-aided modelling: A study on the dynamic flash Original Research Article Pages 271-276 Heinz A Preisig Identifying equations that represent properties in homologous series using structure-structure relations Original Research Article Pages 277-282 Georgi St. Cholakov, Roumiana P. Stateva, Mordechai Shacham, Neima Brauner CAPE-OPEN consultancy scheme Original Research Article Pages 283-288 Michel E. Pons An environment for the development of operator training systems (OTS) from chemical engineering models Original Research Article Pages 289-293 Volker C. Hass, Florian Kuhnen, K.-M. Schoop Techno-economic modelling and cost functions of CO 2 capture processes Original Research Article Pages 295-300 Jiri Klemes, Igor Bulatov, Tim Cockerill Dynamic simulator for dosing of water treatment chemicals Original Research Article Pages 301-306 Iiris Joensuu, Marjatta Piironen, Esko Juuso Dynamic model of MAb production and glycosylation for the purpose of product quality control Original Research Article Pages 307-312 Cleo Kontoravdi, Steven P. Asprey, Stratos Pistikopoulos, Athanasios Mantalaris Modelling and validated simulation of solvent-gradient simulated moving bed (SG-SMB) processes for protein separation Original Research Article Pages 313-318 Wekenborg Klaus, Susanto Arthur, Schmidt-Traub Henner Modelling of vinylidene fluoride emulsion polymerization Original Research Article Pages 319-324 P. Pladis, A.H. Alexopoulos, J. Bousquet, C. Kiparissides Modelling and simulation of porous, reactive particles in liquids: delignification of wood Original Research Article Pages 325-330 Tapio Salmi, Johan Wärn, J.-P. Mikkola, Mats Rönnholm Fluid separation modelling in the columns equipped with structured packings using the hydrodynamic analogy Original Research Article Pages 331-336 A. Shilkin, E.Y. Kenig Development and validation of a dynamic complex model for ammonia removal by gas-phase biofiltration Original Research Article Pages 337-342 Guillermo Baquerizo, Xavier Gamisans, David Gabriel, Javier Lafuente Optimization by stage-wise model for complex industrial heat exchanger network Original Research Article Pages 343-348 Anita Kovaĉ Kralj, Peter Glaviĉ A numerical experiment design study on a biodiesel production process Original Research Article Pages 349-354 Gaia Franceschini, Sandro Macchietto To enable a better CAPE: the EU SAFEKINEX project Original Research Article Pages 355-360 Hans J. Pasman, Andrzej A. Pekalski, Martin Braithwaite Simulation of acement plant using thermochemical and flow simulation tools Original Research Article Pages 361-366 Tobias Ginsberg, Dorothea Liebig, Michael Modigell, Klaus Hack, Safwan Yousif A numerical case study of packed columns Original Research Article Pages 367-372 R. Caulkin, M. Fairweather, X. Jia, R.A. Williams A polynomial repro-model applied to propane cracking Original Research Article Pages 373-378 R.B. Brad, M. Fairweather, A.S. Tomlin, J.F. Griffiths Validation of a model of dilute two-phase, gas-solid turbulent flows Original Research Article Pages 379-384 M. Fairweather, J.-P. Hurn Study of an influence of the parameters on multiplicity of steady states in the recycle system: Reactor-separating unit Original Research Article Pages 385-390 Anatolij Boyarinov, Stanislav Duev Fuzzy uncertainty analysis in system modelling Original Research Article Pages 391-396 Vikas Kumar, Marta Schuhmacher Observability matrix condition number in design of measurement strategies Original Research Article Pages 397-402 JA Wilson, SY Guhe An ASCEND library for the modeling, simulation and optimization of solvent extraction for metal recovery Original Research Article Pages 403-408 Edelmira D. Gálvez, Ross E. Swaney, Cándice M. Malatesta, Luis A. Cisternas Dynamic behaviour and control of an industrial fluidised-bed polymerisation reactor Original Research Article Pages 409-414 Nina P.G. Salau, Argimiro R. Secchi, Jorge O. Trierweiler, Gustavo A. Neumann Three-phase distillation in packed towers: Short-cut modelling and parameter tuning Original Research Article Pages 415-420 Olivier Villain, Richard Faber, Pu Li, Jens-Uwe Repke, Günter Wozny The escape time of small heavy particles from a 3D vortex Original Research Article Pages 421-426 U. Sánchez, M.J. Moreno-López Dynamic evolution of the particle size distribution in multistage olefin polymerization reactors Original Research Article Pages 427-432 Georgios Dompazis, Abraham Roussos, Vassileios Kanellopoulos, Costas Kiparissides Solution of the Bi-variate dynamic population balance equation in batch particulate systems Original Research Article Pages 433-438 A.H. Alexopoulos, C. Kiparissides Design and operation of copolymerisation reactors through modelling and nonlinear analysis Original Research Article Pages 439-444 Teresa Lopez-Arenas, Mauricio Sales-Cruz, Rafiqul Gani Development of a software to simulate free radical polymerization of linear and branched polymer using mono- and Bi- functional initiators Original Research Article Pages 445-450 Paula F. de M.P.B. Machado, Liliane M.F. Lona Modelling the two-stage pyrolysis gasoline hydrogenation Original Research Article Pages 451-456 Navid Mostoufi, Mohammad Ahmadpour, Rahmat Sotudeh-Gharebagh Evaluation of nanofiltration processes for brackish water treatment using the DSPM model Original Research Article Pages 457-462 José M. Gozálvez-Zafrilla, Beatriz Gómez-Martínez, Asunción Santafé-Moros Model discrimination and selection in evolutionary optimization of batch processes with tendency models Original Research Article Pages 463-468 Ernesto C. Martínez Simulation of heavy-oil thermal cracking process on the basis of carbon number-based component approach Original Research Article Pages 469-474 Xiangping Zhang, Long Yan, Guangren Yu, Suojiang Zhang, Wenbin Dai Simulation of a novel strategy for improving a biological phosphorus removal system start-up Original Research Article Pages 475-480 Albert Guisasola, Maite Pijuan, Juan A. Baeza, Julián Carrera, Carles Casas, Javier Lafuente Formulation and comparison of alternative multiscale models for drum granulation Original Research Article Pages 481-486 Gordon D. Ingram, Ian T. Cameron Dynamic simulator for evaluation of safety objects in batch process Original Research Article Pages 487-492 D. Rizal, S. Tani, K. Nishiyama, K. Suzuki Dynamic modelling and simulation of lactose cooling crystallisation: from batch and semi-batch to continuous operations Original Research Article Pages 493-498 Linh T.T. Vu, Rosalie J. Durham, James A. Hourigan, Robert W. Sleigh Rigorous dynamic simulation and optimization for FCCU absorption-stabilization system Original Research Article Pages 499-504 Qi Pan, Enxi Lu, Juanjuan Li A molecular-based equation of state for process engineering Original Research Article Pages 505-510 Lourdes F. Vaga, Josep C. P`mies, Fèlix Llovell, Carmelo Herdes, Daniel Duque, Rosa M. Marcos Diabatic distillation—Comments on the influence of side streams Original Research Article Pages 511-516 Ingela Niklasson Björn, Urban Grén, Alfie P. Soermardji Modeling and prediction of cell population dynamics Original Research Article Pages 517-522 Youngil Lim Prediction of folding type of proteins using mixed-integer linear programming Original Research Article Pages 523-528 Metin Türkay, Fadime Üney, Özlem Yilmaz A mechanistic approach to delayed coking modelling Original Research Article Pages 529-534 Giulia Bozzano, Mario Dente Prediction-based diagnosis and loss prevention using qualitative multi-scale models Original Research Article Pages 535-540 E. Németh, R. Lakner, K.M. Hangos, I.T. Cameron A dynamic spherical agglomerate model for proton exchange membrane fuel cells (PEMFC) Original Research Article Pages 541-546 R. Madhusudana Rao, R. Rengaswamy Modelling and simulation of crystallization processes in a FC-crystallizer Original Research Article Pages 547-552 Maria I. Karpunina, A. Lieb, M. Kind, Eleonora M. Koltsova A three-phase fluidized bed anaerobic biofilm reactor model for treating complex substrates Original Research Article Pages 553-558 Mauren Fuentes, Miguel C. Mussati, Pío A. Aguirre, Nicolás J. Scenna Concurrent engineering reactor design Original Research Article Pages 559-564 Antonio Carlos Papes Filho, Rubens Maciel Filho Dynamic models towards operator and engineer training: Virtual environment Original Research Article Pages 565-570 Claudia J.G. Vasconcelos, Rubens Maciel Filho, Renato Spandri, Maria R. Wolf-Maciel A multi-level programming optimization approach to enterprise-wide supply chain planning Original Research Article Pages 571-576 Junhyung Ryu Exploring classifiability metrics for selecting informative genes Original Research Article Pages 577-582 James Wu, Ioannis P. Androulakis Reactive distillation modelling and sensitivity analysis based on NEQ model Original Research Article Pages 583-588 D. Rouzineau, M. Meyer, M. Prevost, X. Meyer, J.M. Reneaume Mechanistic dynamic modelling of an industrial FCC Unit Original Research Article Pages 589-594 Joana Fernandes, Jan J. Verstraete, Carla C. Pinheiro, Nuno Oliveira, F. Ramôa Ribeiro Semi-empirical process modelling with integration of commercial modelling tools Original Research Article Pages 595-600 G. Schopfer, O. Kahrs, W. Marquardt, M. Warncke, T. Mrziglod, A. Schuppert