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The European Symposium on Computer Aided Process Engineering (ESCAPE) series presents the latest innovations and achievements of leading professionals from the industrial and academic communities. The ESCAPE series serves as a forum for engineers, scientists, researchers, managers and students to present and discuss progress being made in the area of computer aided process engineering (CAPE). European industries large and small are bringing innovations into our lives, whether in the form of new technologies to address environmental problems, new products to make our homes more comfortable and energy efficient or new therapies to improve the health and well being of European citizens. Moreover, the European Industry needs to undertake research and technological initiatives in response to humanity's "Grand Challenges," described in the declaration of Lund, namely, Global Warming, Tightening Supplies of Energy, Water and Food, Ageing Societies, Public Health, Pandemics and Security. Thus, the Technical Theme of ESCAPE 21 will be "Process Systems Approaches for Addressing Grand Challenges in Energy, Environment, Health, Bioprocessing & Nanotechnologies."

Publisher: Elsevier ScienceReleased: Jun 10, 2011ISBN: 9780444538963Format: book

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Page 1 of 1

**E.N. Pistikopoulos **

*Imperial College London, UK *

**M.C. Georgiadis **

*Aristotle University of Thessaloniki, Greece *

**A.C. Kokossis **

*National Technical University of Athens, Greece *

**ISSN 1570-7946 **

**Volume 29 • Suppl. (C) • 2011 **

**Cover **

**Copyright **

**Preface **

**Members of the International Scientific Committee **

**Copyright **

**Detailed Mathematical Modelling of Liquid-Liquid Extraction Columns **

**Multi-Scale modelling of a membrane reforming power cycle with CO2 capture **

**Modeling the liquid back mixing characteristics for a kinetically controlled reactive distillation process **

**Application of computer-aided multi-scale modelling framework - Aerosol case study **

**Sensitivity of shrinkage and collapse functions involved in pore formation during drying **

**A Reduced-Order Approach of Distributed Parameter Models Using Proper Orthogonal Decomposition **

**A Process Unit Modeling Framework within a Heterogeneous Simulation Environment **

**Mathematical description of mass transfer in supercritical-carbon-dioxide-drying processes **

**Three-moments conserving sectional techniques for the solution of coagulation and breakage population balances **

**Modelling and Simulation of Forced Convection Drying of Electric Insulators **

**Comprehensive Mathematical Modeling of Controlled Radical Copolymerization in Tubular Reactors **

**An Efficient High Resolution FEM for PDE Systems **

**Simulation of Reactive Absorption: Model Validation for CO2-MEA system **

**A CFD-Population Balance Model for the Simulation of Kühni Extraction Column **

**CFD Study on the Application of Rotary Kiln in Pyrolysis **

**Towards a Generic Simulation Environment for Multiscale Modelling based on Tool Integration **

**Integral Formulation of the Population Balance Equation using the Cumulative QMOM **

**Integration of Generic Multi-dimensional Model and Operational Policies for Batch Cooling Crystallization **

**A Multi-scale Systems Approach to Granulation Process Design **

**Multi-scale modeling of activated sludge floc structure formation in wastewater bioreactors **

**A Multi-layered Ontology for Physical-Chemical-Biological Processes **

**Modeling and simulation of a gas cleaning section in a Cu/Ni metallurgical plant **

**A novel approach to the biomass pyrolysis step and product lumping **

**Towards a rigorous model of electrodialysis processes **

**Stochastic Monte Carlo Simulations as an Efficient Multi-Scale Modeling Tool for the Prediction of Multi-Variate Distributions **

**Modeling of a batch emulsion copolymerization reactor in the presence of a chain transfer agent **

**Multiscale modeling of chemical vapor deposition of silicon **

**3D Cellular automata for modeling of spray freeze drying process **

**Spatially 3D simulation of a catalytic monolith by coupling of 1D channel model with CFD **

**A generic framework for stochastic dynamic simulation of chemical engineering systems using free/open source software **

**Modelling of micro- and nano-patterned electrodes for the study and control of spillover processes in catalysis **

**Multiscale Modeling of a Silicon Solar Wafer Manufacturing Process **

**Process modelling and model reduction for chemical engineering applications **

**General-purpose graphics processing units application for diffusion simulation using cellular automata **

**Mercury Transformation Modelling with Bromine Addition in Coal Derived Flue Gases **

**Optimal design of multiple dividing wall columns based on genetic programming **

**Retrofit design of a pharmaceutical batch process considering green chemistry and engineering principles **

**Design and control of an energy integrated biodiesel process **

**A systematic approach towards applicability of reactive distillation **

**Strategies for the Robust Simulation of Thermally Coupled Distillation Sequences **

**Spatiotemporal pattern formation in an electrochemical membrane reactor during deep CO removal from reformate gas **

**Optimization of Design and Operation of Reverse Osmosis Based Desalination Process Using MINLP Approach Incorporating Fouling Effect **

**Logic-Sequential Approach to the Synthesis of Complex Thermally Coupled Distillation Systems. **

**Computer Aided Design and Analysis of Continuous Pharmaceutical Manufacturing Processes **

**Phenomena-based Process Synthesis and Design to achieve Process Intensification **

**A Novel Process Design for the Hydroformylation of Higher Alkenes. **

**Flowsheet Optimization by Memetic Algorithms **

**Biomass to chemicals **

**A strategy to extend reactive distillation column performance under catalyst deactivation **

**Separation Circuits Analysis and Design, Using Sensitivity Analysis **

**Feasibility of reactive pressure swing batch distillation in a double column configuration **

**Lipid Processing Technology: Building a Multilevel Modeling Network **

**Enhancement of Productivity of Distillate Fractions by Crude Oil Hydrotreatment: Development of Kinetic Model for the Hydrotreating Process **

**Modeling and design of reacting systems with phase transfer catalysis **

**A systematic methodology for the design of continuous active pharmaceutical ingredient production processes **

**Synthesis tool for separation processes in the pharmaceutical industry **

**New algorithm for the determination of product sequences in azeotropic batch distillation **

**Designing multi-product biopharmaceutical facilities using evolutionary algorithms **

**A retrofit strategy to achieve Fast, Flexible, Future (F³) pharmaceutical production processes **

**Modified Case Based Reasoning cycle for Expert Knowledge Acquisition during Process design. **

**Integrating process simulation and MINLP methods for the optimal design of absorption cooling systems **

**A method for the design and planning operations of heap leaching circuits **

**A data mining approach for efficient systems optimization under uncertainty using stochastic search methods **

**Integrated Design of a Reactor and a Gas-Expanded Solvent **

**Computer Aided Flowsheet Design using Group Contribution Methods **

**A Business Process Model for Process Design that Incorporates Independent Protection Layer Considerations **

**Conceptual design of glycerol etherification processes **

**Dynamic Conceptual Design under Market Uncertainty and Price Volatility **

**Analysis of separation possibilities of multicomponent mixtures **

**A computer tool for the development of poly(lactic acid) synthesis process from renewable feedstock for biomanufacturing **

**Robust optimisation methodology for the process synthesis of continuous technologies **

**A Shortcut Design for Kaibel Columns Based on Minimum Energy Diagrams **

**A superstructure optimization approach for optimal refinery water network systems synthesis with membrane-based regenerators **

**New generalised double-column system for batch heteroazeotropic distillation **

**Design of an Optimal Biorefinery **

**A Novel Design Concept for the Oxidative Coupling of Methane Using Hybrid Reactors **

**Comparison of Extractive and Pressure-Swing Batch Distillation for Acetone-Methanol Separation **

**Constructive nonlinear dynamics for reactor network synthesis with guaranteed robust stability **

**Systems Analysis of Benign Hydrogen Peroxide Synthesis in Supercritical CO2 **

**Design of pervaporation modules based on computational process modelling **

**Surrogate-based VSA Process Optimization for Post-Combustion CO2 Capture **

**Design of flexible process flow sheets with a large number of uncertain parameters **

**A Design methodology for Internally HeatIntegrated Distillation Columns (IHIDiC) with side condensers and side reboilers (SCSR) **

**Development of a synthesis tool for Gas-To-Liquid complexes. **

**Pareto-Navigation in Chemical Engineering **

**Integration of ontology and knowledge-based optimization in process synthesis applications **

**Feasibility analysis of black-box processes using an adaptive sampling kriging based method **

**Multiobjective Optimization for Plastic Sheet Production **

**Systematic identification and robust control design for uncertain time delay processes **

**Control and dynamic optimization of a BTX dividing-wall column **

**Process Dynamic Optimization Using ROMeo **

**Model based optimisation of a cyclic reactor for the production of hydrogen **

**Multi-objective optimisation approach to optimal experiment design in dynamic bioprocesses using ACADO toolkit **

**A disturbance estimation approach for online model-based redesign of experiments in the presence of systematic errors **

**A Semidefinite Programming Approach to Portfolio Optimization **

**Increase the catalytic cracking process efficiency by implementation an optimal control structure. Case study **

**Experimental Evaluation of a Robust NMPC Strategy for an Unstable Nonlinear Process **

**Economic Plantwide Control of C4 Isomerization Process **

**Application of Graphic Processing Unit in Model Predictive Control **

**Statistical Process Control of Multivariate Systems with Autocorrelation **

**Implementation of model predictive controller in a pharmaceutical development plant **

**A Hybrid Branch-and-Cut Approach for the Capacitated Vehicle Routing Problem **

**Design of robust PID controller for processes with stochastic uncertainties **

**MPC vs. PID. The advanced control solution for an industrial heat integrated fluid catalytic cracking plant **

**Plantwide Control of a Cumene Manufacture Process **

**A robust optimization based approach to the general solution of mp-MILP problems **

**A deterministic optimization approach for the unit commitment problem **

**Tight Convex and Concave Relaxations via Taylor Models for Global Dynamic Optimization **

**Simulation-based dynamic optimization of discretely controlled continuous processes **

**Evaluation of Steady State Multiplicity for the Anaerobic Degradation of Solid Organic Waste **

**Towards global optimization of combined distillation-crystallization processes for the separation of closely boiling mixtures **

**Time Optimal Control of Particle Size Distribution in Emulsion Polymerization **

**Multi-objective optimization of three-phase batch extractive distillation **

**Integrating Graph-based Representation and Genetic Algorithm for Large-Scale Optimization: Refinery Crude Oil Scheduling **

**Self-adaptive Differential Evolution with Taboo List for Constrained Optimization Problems and Its Application to Pooling Problems **

**Disturbance Estimation via Moving Horizon Estimation for In-flight Model-based Wind Estimation **

**Deterministic global optimization of kinetic models of metabolic networks: outer approximation vs. spatial branch and bound **

**Optimal Grade Transitions in an Industrial Slurry Phase Catalytic Olefin Polymerization Loop Reactor Series **

**Nonlinear State Estimation with Delayed Measurements. Application to Polymer Processes **

**Optimal controlled variable selection using a nonlinear simulation-optimization framework **

**Branch-and-Sandwich **

**Comparison of Gradient Estimation Methods for Real-time Optimization **

**Multiobjective optimization of the pulp/water storage towers in design of paper production systems **

**Combined nonlinear model reduction and multiparametric nonlinear programming for nonlinear model predictive control **

**Multi-Model MPC for Nonlinear Systems **

**Integrated Design and Control of Pressure Swing Adsorption Systems **

**A robust MILP-based approach to vehicle routing problems with uncertain demands **

**An Improved Formulation for the Process Control Structure Selection based on Economics Problem **

**Software application for intelligent control of a bioprocess. Case study **

**Integration of a multilevel control system in an ontological information environment **

**Control Structure Selection with Regard to Stationary and Dynamic Performance with Application to A Ternary Distillation Column **

**The Coulomb Glass - Modeling and Computational Experience with a Large Scale 0–1 QP Problem **

**Reliable optimal control of a fed-batch fermentation process using ant colony optimisation and bootstrap aggregated neural network models **

**Integrated process and control design by the normal vector approach **

**Calibration of a polyethylene plant model for grade change optimisations **

**Membrane process optimization for hydrogen peroxide ultrapurification **

**Dynamic optimization of porous media combustor using a greybox neural model and NMPC technique **

**Monte Carlo Assessment of the Arrival Cost Evaluation Method in Moving Horizon Estimation for Chemical Processes **

**Adaptive Advanced Control of a Copolymerization System **

**Control of processes with multiple steady states using MPC and RBF neural networks **

**Simulation Optimization of Cost, Safety and Displacements in a Construction Design **

**Methodologies for input-output data exchange between LabVIEW® and MATLAB®/Simulink®software for Real Time Control of a Pilot Scale Distillation Process **

**Plant-wide optimisation and control of a multi-scale pharmaceutical process **

**Optimization of Hybrid Reactive Distillation-Pervaporation System **

**Dynamic Modeling and Optimization of Flash Separators for Highly-Viscous Polymerization Processes **

**Role of MPC in Building Climate Control **

**Efficient Computation of First- and Second-Order Sensitivities Using an Internal Forward Differentiation Scheme **

**A novel approximation technique for online and multi-parametric model predictive control **

**Multi-Parametric Model Predictive Control of an Automated Integrated Fuel Cell Testing Unit **

**Use of commercial structured databases as innovative solution for FEED projects **

**Controlled Variables from Optimal Operation Data **

**Optimization of IMC-PID Tuning Parameters for Adaptive Control: Part 1 **

**System identification using wavelet analysis **

**Robust Reallocation and Upgrade of Sensor Networks for Fault Diagnosis **

**Explicit/Multi-Parametric Model Predictive Control of a Solid Oxide Fuel Cell **

**A Reformulation Scheme for Parameter Estimation of Hybrid Systems **

**Dynamic optimization of bioreactors using probabilistic tendency models and Bayesian active learning **

**Plantwide Control Design of a Postcombustion CO2 Capture Process **

**A theoretically rigorous approach to soft sensor development using Principal Components Analysis **

**Approximate Multi-Parametric Programming based B&B Algorithm for MINLPs **

**Experimental Comparison of Type-1 and Type-2 Fuzzy Logic Controllers for the Control of Level and Temperature in a Vessel **

**Simulation-based Dynamic Optimization under Uncertainty of an Industrial Biological Process **

**Parallel Solution of Large-Scale Dynamic Optimization Problems **

**Optimization of simulated moving bed chromatography with fractionation and feedback incorporating an enrichment step **

**Tuning a Distillation Column Simulator **

**A Comparative Study of MPC-Based Control Configurations of an Industrial Bioreactor to Produce Ethanol **

**Control of an azeotropic distillation process to acetonitrile production **

**Optimal Temperature Tracking of a Solid State Fermentation Reactor **

**Receding Nonlinear Kalman (RNK) Filter for Nonlinear Constrained State Estimation **

**Free Radicals Copolymerization Optimization, System **

**Convex optimization for shape manipulation of multidimensional crystal particles **

**A Worst-Case Observer for Impurities in Enantioseparation by Preferential Crystallization **

**A Simulated Annealing Approach for the BiObjective Design and Scheduling of Multipurpose Batch Plants **

**Robust Logistics Network Modeling and Design against Uncertainties **

**Operating Procedure Synthesis Subject to Restricted State Transition Using Differential Evolution **

**MILP Formulation for Resource-Constrained Project Scheduling Problems **

**Self-learning of fault diagnosis identification **

**Complex Network Optimization in FMCG **

**Freshwater Production by MSF Desalination Process: Coping with Variable Demand by Flexible Design and Operation **

**Optimal run length in Factory operations to reduce overall costs **

**Batch sizing in multi-stage, multi-product batch production systems **

**Decision Support System for Multiproduct Pipeline and Inventory Management Systems **

**Ice Cream Scheduling **

**Production Optimization and Scheduling across a Steel Plant **

**Simultaneous Optimization of Planning and Scheduling in an Oil Refinery **

**Efficient Scheduling of Batch Plants Using Reachability Tree Search for Timed Automata with Lower Bound Computations **

**Robust Market Launch Planning for a Multi-Echelon Pharmaceutical Supply Chain **

**A new Coordination Heuristic for Plant-wide Planning and Scheduling **

**Optimization of Closed-Loop Supply Chains under Uncertain Quality of Returns **

**Integrated Refinery Planning under Product Demand Uncertainty **

**Modelling and dynamic optimisation for optimal operation of industrial tubular reactor for propane cracking **

**An Efficient Mathematical Framework for Detailed Production Scheduling in Food Industries **

**Corporate Production Planning for Industrial Gas Supply Chains under Low-Demand Conditions **

**Standards for Continual Scheduling of Batch Operations **

**New Scheduling Approach for Shared Resources and Mixed Storage Policies **

**Optimal Scheduling of Multi-Level Tree-Structure Pipeline Networks **

**New Tools for the Detailed Scheduling of Refined Products Pipelines **

**A rigorous mathematical formulation to Automated Wet-Etch Station scheduling with multiple material-handling robots in Semiconductor Manufacturing Systems **

**A MILP Planning Model for a Real-world Multiproduct Pipeline Network **

**Improving supply chain management in a competitive environment **

**Optimal Scheduling of Biodiesel Plants through Property-based Integration with Oil Refineries **

**Integration of financial statement analysis in the optimal design and operation of supply chain networks **

**Integrated production planning and scheduling optimization of multi-site, multi-product process industry **

**Simulation-based reactive scheduling in tomato processing plant with raw material uncertainty **

**Scenario-Based Strategic Supply Chain Design and Analysis for the Forest Biorefinery **

**The Role of Supply Chain Analysis in Market-Driven Product Portfolio Selection for the Forest Biorefinery **

**Real-time Process Management in Particulate and Pharmaceutical Systems **

**Modeling Next Generation Feedstock Development for Chemical Process Industry **

**Prediction of the Permeability and Filtration Performance of Packed Beds **

**Study of Closed Operation Modes of Batch Distillation Columns **

**Dynamic failure assessment of incidents reported in the Greek Petrochemical Industry **

**A continuous-time MILP to compute schedules with minimum changeover times for a make-and-pack production **

**An Evaluation Method for Plant Alarm System Based on a Two-Layer Cause-Effect Model **

**Generating cause-implication graphs for process systems via blended hazard identification methods **

**Integrated Supply Chain Planning for Multinational Pharmaceutical Enterprises **

**Data Mining and Decision Making Tool Development for an Industrial Dual Sequential Batch Reactor **

**A Novel CP Approach for Scheduling an Automated Wet-Etch Station **

**Agent-based coordination framework for disruption management in a chemical supply chain **

**Recipe-driven dynamic hybrid simulation of batch processes **

**Recipe-based Batch Process Engineering Tool for Development Workflow **

**Superstructure Approach to Batch Process Scheduling by S-graph Representation **

**The TriLab and ilough-Lab portal - Systematic evaluation of the use of remote and virtual laboratories in engineering education **

**Long Distance Operator Training **

**Modularization within the framework of the course Computer-Aided Plant Design **

**Academic performance and success rate **

**Is it possible to improve creativity? If yes, how do we do it? **

**Use of Advanced Educational Technologies in a Process Simulation Course **

**MOSAIC, an environment for web-based modeling in the documentation level **

**Addressing interdisciplinary process engineering design, construction and operations through 4D virtual environments **

**Integrating Alternate Reality Games and Social Media in Engineering Education **

**Supply Chain Design and Planning with Environmental Impacts **

**Modelling the Natural Gas Pipeline Internal Corrosion Rate Resulting from Hydrate Formation **

**Multilevel strategies for the retrofit of a large industrial water system **

**Synthesis of water integration networks in ecoindustrial parks **

**Eco Industrial Parks for Water and Heat Management **

**Effect of Demister Separation Efficiency on the Freshwater Purity in MSF Desalination Process **

**Evaluation of CO2 absorption-desorption cycle by dynamic modeling and simulation **

**CO2 Sustainable Recovery Network Cluster for Carbon Capture and Sequestration **

**Minimization of the life cycle impact of chemical supply chain networks under demand uncertainty **

**Design of an electric and electronic equipment recovery network in Portugal - Costs vs. Sustainability **

**Multiscale whole-systems design and analysis of CO2 capture and transport networks **

**On the model based optimization of secreting mammalian cell cultures via minimal glucose provision **

**A systematic methodology for the synthesis of unit process chains using Life Cycle Assessment and Industrial Ecology Principles **

**Integrating Economic, Environmental and Social Indicators for Sustainable Supply Chains **

**Evaluating the reactivity of limestone utilized in Flue Gas Desulfurization. An application of the Danckwerts theory for particles reacting in acidic environments and agitated vessels with Archimedes number less than 40 **

**Sustainability in Chemical Processes **

**Design and Simulation of Eco-Efficient Biodiesel Manufacture **

**New Environmentally-Conscious Design Approach and Evaluation Tool for Chemical Processes **

**Optimal Reactor Design for the Hydroformylation of Long Chain Alkenes in Biphasic Liquid Systems **

**Optimal design of real world industrial wastewater treatment networks **

**A Mixed-Integer Programming Model for Pollution Trading **

**Modelling and process integration of carbon dioxide capture using membrane contactors **

**Increasing the Understanding of the BP Texas City Refinery Accident **

**Integrating process simulation, multi-objective optimization and LCA for the development of sustainable processes **

**Multi-objective optimization of integrated bioethanol-sugar supply chains considering different LCA metrics simultaneously **

**Determination of biorestoration strategies in eutrophic water bodies through the formulation of an optimal control problem based on a 3D ecological model **

**Integration of Carbon Footprint Minimization into the Process Design of SWRO Desalination Pretreatment **

**Optimization of a Sequencing Batch Reactor process for waste water treatment using a two step nitrification model **

**Optimization of solar assisted reverse osmosis plants considering economic and environmental concerns **

**Dynamic modelling of the margarine production process **

**Microbial Strain Design for Biochemical Production Using Mixed-integer Programming Techniques **

**A Comprehensive Multi-Scale Modeling of Heterogeneities in Mammalian Cell Culture Processes **

**Population balance modelling of homogeneous and heterogeneous cellulose hydrolysis **

**Predicting microbial growth kinetics with the use of genetic circuit models **

**A combined growth kinetics, metabolism and gene expression model for 3D ESC bioprocesses **

**Toward Online Control of Glycosylation in MAbs **

**Population balance modelling of influenza virus replication during vaccine production – Influence of apoptosis **

**Assessment of Jatropha Curcas bioprocess for fuel production using LCA and CAPE **

**Methodological Approach for Modeling of Multienzyme in-pot Processes **

**Systematic Data and Knowledge Utilization to Speed up Bioprocess Design **

**Integration of stochastic simulation with advanced multivariate and visualisation analyses for rapid prediction of facility fit issues in biopharmaceutical processes **

**Standards for Continual Scheduling of Batch Operations **

**Optimizing cyanobacteria metabolic network for ethanol production **

**Dynamic process monitoring and fault detection in a batch fermentation process **

**Techno-Economic Assessment and Risk Analysis of Biorefinery Processes **

**BIOCORE- A systems integration paradigm in the real-life development of a lignocellulosic biorefinery **

**Prediction of activation of metabolic pathways via dynamic optimization **

**Non linear identification of Spirulina maxima growth and characteristics **

**Real-time optimization for lactic acid production from sucrose fermentation by Lactobacillus plantarum **

**Model-based Dynamic Optimisation of Microbial Processes for the High-Yield Production of Biopolymers with Tailor-made Molecular Properties **

**Systematic Procedure for Integrated Process Operation **

**Bioprocessing of exopolysaccharides (EPS) **

**Simultaneous design and scheduling of a plant for producing ethanol and derivatives **

**Glycerol metabolic conversion to succinic acid using Actinobacillus succinogenes **

**Design and Operation of a Continuous Reactor for Acid Pretreatment of Lignocellulosic Biomass **

**Viscosity Prediction of Compounds Derived from Castor Oil **

**Global sensitivity analysis in bioreactor networks **

**Graph Theory Augmented Recursive MILP Approach for Identifying Multiple Minimal Reaction Sets in Metabolic Networks **

**Model-driven design based on sensitivity analysis for a synthetic biology application **

**Simulations of hydrodynamic stress in stirred-tank bioreactors using CFD technology **

**A framework for model-based optimization of bioprocesses under uncertainty **

**Robust optimal control of a biochemical reactor with multiple objectives **

**System inversion of multidimensional population balance systems **

**Implementation and initial evaluation of a decision support platform for selecting production routes of biomass-derived chemicals **

**Multi-Scale Modeling of PLGA Microparticle Drug Delivery Systems **

**Computational Molecular Design of Drug Delivery Vehicles for Anti-HIV Microbicides **

**Towards in silico models of decomplexification in human endotoxemia **

**Physiologically Based Pharmacokinetic Modeling and Predictive Control **

**A Novel Physiologically Based Compartmental Model for Volatile Anaesthesia **

**Modelling of the Insulin Delivery System for patients with Type 1 Diabetes Mellitus **

**Towards a high-fidelity model for model based optimisation of drug delivery systems in acute myeloid leukemia **

**From Chemical Process Diagnosis to Cancer Prognosis **

**Computational Investigation of Vascular Surgical Interventions on Popliteal Artery Aneurysms **

**A Minimal Exercise Extension for Models of the Glucoregulatory System **

**Three Dimensional Simulation and Experimental Investigation of Intrathecal Drug Delivery in the Spinal Canal and the Brain **

**A Computational Model of Cerebral Vasculature, Brain Tissue, and Cerebrospinal Fluid **

**Systems engineers’ role in biomedical research **

**Physiologically-Based Pharmacokinetic Modeling: Parameter Estimation for Cyclosporin A **

**Disease Classification through Integer Optimisation **

**Optimal design of chitosan-based scaffolds for controlled drug release using dynamic optimization **

**Insulin Administration for People with Type 1 diabetes **

**A Variational Bayesian Approach for Dosage Regimen Individualization* **

**Development of a fuzzy expert system for the control of glycemia in type 1 diabetic patients **

**Controlling Particle Size in a Novel Spinning Disc Continuous Stir Tank and Settler Reactor for the Continuous Synthesis of Titania **

**Simultaneous Design of Ionic Liquids and Azeotropic Separation Processes **

**GPU-Based Parallel Calculation Method for ¹Molecular Weight Distribution of Batch Free Radical Polymerization **

**Chemicals-Based Formulation Design **

**Simultaneous prediction of phase behaviour and second derivative properties with a group contribution approach (SAFT-γ Mie) **

**A Lattice Boltzmann Method for Non Ideal Gases Based on the Gradient Theory of Interfaces **

**Towards robust fabrication of non-periodic nanoscale systems via directed self assembly **

**Models driven conception of an Computer Aided Mixture Design tool **

**Iterative learning control of a reactive polymer composite moulding process using batch-wise updated linearised models **

**CFD Modelling of the Demister in the Multi Stage Flash Desalination plant **

**Predicting a Variety of Constant Pure Compound Properties by the Targeted QSPR Method **

**PSE in Pharmaceutical Process Development **

**Molecular Design of Biofuel Additives for Optimization of Fuel Characteristics **

**Online estimation of crystal size distribution (CSD) within industrial gibbsite precipitation plants **

**Simulation of Water Gas Shift Membrane Reactors by a Two-dimensional Model **

**Potential Impacts and Modelling of the Heat Loss Due to Copper Chelation in Natural Gas Processing and Transport **

**Optimal biorefinery planning considering simultaneously economic and environmental objectives **

**Reduce Costs and Energy Consumption of Deethanizing and Depropanizing Fractionation Steps in NGL Recovery Process **

**Ethanol from corn **

**A Mixed-Integer Programming Approach to Infrastructure Planning for Chemical Centres **

**A Multi-Objective Optimization Method to integrate Heat Pumps in Industrial Processes **

**Techno-economical and environmental evaluations of IGCC power generation process with carbon capture and storage (CCS) **

**Reynolds Number Effects on Particle Dispersion and Deposition in Turbulent Square Duct Flows **

**Multiscale Modeling of Biorefineries **

**Towards Second Generation Bioethanol **

**Optimization of lignocellulosic based diesel **

**Using Low-Grade Heat for Solvent Extraction based Efficient Water Desalination **

**Impact of hydrogen injection in natural gas infrastructures **

**Optimal Design and Operation of Distributed Energy Systems **

**Process Synthesis with Heat and Power Integration of Thermochemical Coal, Biomass, and Natural Gas Hybrid Energy Processes **

**A Novel Catalytic Strategy for the Production of Liquid Fuels from Ligno-cellulosic Biomass **

**Optimizing the Lignocellulosic Biomass-to-Ethanol Supply Chain **

**Modeling and Simulation of the Production of Lead and Elementary Sulphur from Lead Sulphide Concentrates **

**Strategic Planning of Petroleum Supply Chains **

**Network generation and analysis of complex biomass conversion systems **

**Fractional-order transfer functions applied to the modeling of hydrogen PEM fuel cells **

**An Integrated Approach to Optimal Pipeline Routing, Design, Operation and Maintenance **

**General Methodology for Exergy Balance in a Process Simulator **

**Process Modelling of Entrained Flow Gasification **

**Modeling post-combustion CO2 capture with amine solvents **

**Modelling biomass and biofuels supply chains **

**Design and performance optimization of hybrid energy systems **

**Recurrent neural network prediction of steam production in a Kraft recovery boiler **

**Improved Wind Power Forecasting with ARIMA Models **

**Power reduction in air separation units for oxy-combustion processes based on exergy analysis **

**An MILP Model for the Strategic Design of the UK Bioethanol Supply Chain **

**Long-Term Planning of Wind Farm Siting in the Electricity Grid **

**Optimal location of gasification plants for electricity production in rural areas **

**Multi-objective optimization of the electricity production from coal burning **

**Detailed Operation Scheduling and Control for Renewable Energy Powered Microgrids **

**Optimization of mixed-refrigerant system in LNG liquefaction process **

**BOG Handling Method for Energy Saving in LNG Receiving Terminal **

**Oil Well Drilling Process - Simulation and Experimental Multi-Objective Studies **

**Economic MPC for Power Management in the SmartGrid **

**Fisher information based time-series segmentation of streaming process data for monitoring and supporting on-line parameter estimation in energy systems **

**NMPC for Oil Reservoir Production Optimization **

**Optimization of LNG plants – challenges and strategies **

**Site-wide process integration for low grade heat recovery **

**Novel optimization method for retrofitting heat exchanger networks with intensified heat transfer **

**A CFD-process model of steam generation in a power plant by a thermosyphon system **

**Techno-Economic Analysis for Ethylene and Methanol Production from the Oxidative Coupling of Methane Process **

**The Effects of Electricity Storage on Large Scale Wind Integration **

**Co-production of ethanol, hydrogen and biogas using agro-wastes. Conceptual plant design and NPV analysis for mid-size agricultural sectors **

**Energy Systems Analysis for a Renewable Transportation Sector **

**Prediction of Conversion of a Packed Bed of Fuel Particles on a Forward Acting Grate by the Discrete Particle Method (DPM) **

**Monitor and diagnosis of LNG plant fractionation process using k-mean clustering and principal component analysis **

**Design of Integrated Gasification Combined Cycle plant with Carbon Capture and Storage based on co-gasification of coal and biomass **

**Low Temperature Process Design: Challenges and Approaches for using Exergy Efficiencies **

**Optimization of sustainable energy planning with consideration of uncertainties in learning rates and external cost factors **

**Analysis of Integrated Gasification Combined Cycle (IGCC) Power Plant Based on Climate Change Scenarios with Respect to CO2 Capture Ratio **

**SynFlex **

**Modeling and Optimization of Supercritical Phase Fischer-Tropsch Synthesis **

**Optimization of pipeline unloading operations in an LPG terminal **

**Assessment for Carbon Capture and Storage Opportunities **

**Methodology for Maximising the Use of Renewables with Variable Availability **

**Exergy-based methods for computer-aided design of energy conversion systems **

**Computational support as efficient sophisticated approach in waste-to-energy systems **

**Regional Optimizer (RegiOpt) – Sustainable energy technology network solutions for regions **

**Improving Energy Efficiency of a Dyes Intermediates Synthesis Plant. A Developing Country Specific Case Study **

**Evaluation of Design Issues and Automation Infrastructure in a Solar-Hydrogen Production Unit at CERTH in Thessaloniki **

**Optimal Operation of a Concentrated Solar Thermal Cogeneration Plant **

**The role of energy consumption in batch process scheduling **

**Modeling Fluid Flow of Vipertex Enhanced Heat Transfer Tubes **

**Energy targeting in heat integrated water networks with isothermal mixing **

**Design of renewable energy systems incorporating uncertainties through pinch analysis **

**Sustainable LCA-based MIP Synthesis of Biogas Processes **

**Energy, Water and Process Technologies Integration for the Simultaneous Production of Ethanol and Food from the entire Corn Plant **

**Ontology-Driven Design of an Energy Management System¹ **

**Synthesis of Flexible Palm Oil-Based Regional Energy Supply Chain **

**Index **

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-53711-9.50223-6

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-53711-9.50224-8

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-53711-9.50225-X

**Members of the International Scientific Committee **

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-54298-4.50183-5

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-53711-9.50001-8

**Moutasem Jaradat ¹³, Menwer Attarakih²³, Hans-Jörg Bart¹³ **

*¹ Chair of Separation Science and Technology, TU Kaiserslautern, POB 3049, 67653 Kaiserslautern, Germany *

*² Faculty of Eng. Tech., Chem. Eng. Dept., Al-Balqa Applied University, POB 15008, 11134 Amman, Jordan *

*³ Centre of Mathematical and Computational Modelling, TU Kaiserslautern, Germany *

**Abstract **

A comprehensive bivariate population balance model for the dynamic and steady state simulation of extraction columns is developed. The model is programmed using visual digital FORTRAN and then integrated into the whole LLECMOD program [**23]. As a case study, the simulation tool LLECMOD is used to simulate the steady state performance of pulsed packed and sieve plate columns. Two chemical test systems recommended by the EFCE are used in the simulation. Model predictions are successfully validated against steady state and dynamic experimental data, where good agreements are achieved. **

**Keywords **

LLECMOD, Extraction Columns, Population Balance, Simulation

Liquid-liquid extraction is an important separation processes encountered in many chemical process industries [**1]. Different kinds of liquid-liquid columns are being used in industries; which can be classified into two main categories: agitated and nonagitated columns. Non-agitated (packed and sieve plate) columns are frequently used in liquid-liquid extraction operations due to their high throughput, high separation efficiency and insensitivity towards contamination of the interface, thus led to its wide applicability, particularly in the extraction of radioactive materials. These columns use difference in the density of the two phases to carry out the contact between them, thus they do not require external energy. Van Dijck [2] devised the use of external energy in the form of pulsing in sieve plate columns; which has found wide applications in nuclear fuel reprocessing. These columns have a clear advantage over other mechanical contactors when processing corrosive or radioactive solutions. The absence of moving mechanical parts in such columns obviates the need for frequent repair and servicing. **

The internals (packing/perforated plates) reduces axial mixing; increases drop coalescence and breakage rates resulting in increased mass transfer rates, and affect the mean residence time of the dispersed phase. The performance of these columns can be enhanced by mechanical pulsation of the continuous phase. This is a result of an increase in shear forces and consequent reduction in size of dispersed droplets so that the interfacial area, and hence the mass transfer rate, is increased [**3]. **

To shed more light on the extraction behaviour in the pulsed packed and sieve plate columns, the hydrodynamics as well as the mass transfer characteristics must be well understood. Our present knowledge of the design and performance of extraction columns is still far from satisfactory. The reason is mainly due to the complex behaviours of the hydrodynamics and mass transfer [**4]. It is obvious that the changes in the characteristics (holdup, Sauter diameter, etc.) of the drop population along the column have to be considered in order to describe conveniently the behaviour of the column. The dispersed phase in the case of liquid-liquid extraction undergoes changes and loses its identity continuously as the drops break and coalesce. Accordingly, detailed modelling on a discrete level is needed using the population balance equation as a mathematical framework. The multivariate non-equilibrium population balance models have emerged as an effective tool for the study of the complex coupled hydrodynamics and mass transfer in liquid-liquid extraction columns. **

The development of computational tools to model industrial processes has increased in the last decades. However; to the best of the authors’ knowledge, there are no comprehensive non-equilibrium population balance models to describe in sufficient detail the behaviour of extraction columns. The main objective of this work is to develop a model that is capable to describe the dynamic and steady state behaviour of pulsed packed and sieve tray extraction columns. The models of both columns are integrated into the existing program: LLECMOD [Reference], which can also simulate agitated extraction columns (RDC and Kühni). LLECMOD can simulate the steady state and dynamic behaviour of extraction columns taking into account the effect of dispersed phase inlet (light or heavy phase is dispersed) and the direction of mass transfer (from continuous to dispersed phase and vice versa) [**5]. Therefore, scale-up and simulation of agitated and non-agitated extraction columns based on population balance modelling can now be carried out successfully. **

Mathematical modelling of pulsed extraction columns is considered by many researchers [**6-13]. An empirical model for predicting the hydrodynamics in pulsed sieve plate columns was proposed by Kumar and Hartland [7]. A stagewise model for the transient behaviour of a sieve-plate extraction column taking into account the back flow and assuming constant hold-up was developed by Blass and Zimmerman [8]. Hufnagl et al. [9] evaluated a differential model of a Kühni column. Steiner et al. [10] modelled a packed column using differential contact model without axial mixing. Weinstein et al. [11] evaluated the differential model of a Kühni column. An improved dynamic model considering the influence of drop size distribution was developed by Xiaojin, et al. [12]. Several population balance models have been proposed by various authors: Garg and Pratt [13] developed a population balance model for a pulsed sieveplate extraction taking into account experimentally determined values for drop breakage and coalescence. Casamatta et al., [14] proposed a population balance model as described by Gourdon et al. [15]. Al Khani et al. [16] and Milot et al. [17] applied this model for dynamic and steady state simulations of a pulsed sieve-plate extraction column. Recently extensive work has been done on the population balance modelling of extraction columns many researchers [15, 18-23]. **

**2.1 The population balance model **

The general spatially distributed population balance model describing the coupled hydrodynamics and mass transfer can be written as [**21]: **

(1)

In this equation the components of the vector ψ = [*d cyz t*] are those for the droplet internal coordinates (diameter and solute concentration), the external coordinate is *z *and *t *. The source term γ∂ζ represents the net number of droplets produced by breakage and coalescence per unit volume and unit time in the coordinates range [ζ,ζ+∂ζ]. The droplets axial dispersion is characterized by the dispersion coefficient, *Dy*. The second term on the right hand side is the rate at which the droplets entering the LLEC with volumetric flow rate, *Qy,in*, that is perpendicular to the column cross-sectional area, *Ac*, at a location *Zy *. The dispersed phase velocity, *uy*, is relative to the walls of the column [**23]. **

**2.2 Model parameters **

**Equation (1) is general for any type of extraction column. However, what makes the equation specific is the internal geometry of the column as reflected by the required correlations for hydrodynamics and mass transfer. Experimental correlations are used for the estimation of the turbulent energy dissipation and the slip velocities of the moving droplets along with interaction frequencies of breakage and coalescence. In this work, correlations for packed and sieve plate columns concerning droplet velocity, coalescence and mass transfer are taken from the work of Henschke [24]. The slowing factor and the droplet breakage frequency are taken from the work of Garthe [25]. **

**2.3 Numerical solution **

The resulting model is composed of a system of integro-partial differential and algebraic equations that are dominated by convection and hence it calls for a specialized discretization approach. The model solved using an optimized and efficient numerical algorithms developed by Attarakih et al. [**19, 21, 22]. **

These aforementioned mathematical models, and in particular for pulsed extraction columns, are programmed in LLECMOD using Visual Digital FORTRAN. Recent correlations for fluid dynamics and mass transfer are now available and are extensively validated against experimental data collected from pilot and industrial columns. The graphical interface of the *LLECMOD *program contains the main input window and subwindows for parameter and correlation inputs. The main window contains all correlations and operating conditions that can be selected using drop down menus. The basic feature of this program is to provide an easy tool for the simulation of coupled hydrodynamics and mass transfer in liquid-liquid extraction columns based on the population balance approach for both transient and steady states conditions. Details about LLECMOD can be found in [**23]. **

To completely specify the model, the following geometry is used for a pilot plant scale LLEC (packed pulsed column): column height (*H*) *=4.4 m*, inlet of the dispersed phase (*zy*) *= 0.85 m*, inlet of the continuous phase (*zx*) *= 3.8 m*, column diameter (*d*) *= 0.08 m*, the inlet feed is normally distributed with mean equals to *3.2 mm *and standard deviation of *0.5 mm*. The two EFCE test systems (toluene-acetone-water and butyl acetateacetone-water) are used. The direction of mass transfer is from the continuous to the dispersed phase. The inlet solute concentrations in the continuous and dispersed phases are taken for the toluene-acetone-water as *5.73 *and *0 % *and for the second system (butyl acetate-acetone-water) as *5.22 *and *0 % *respectively. The pulsation intensity *(a. f) =1cm/sec*andthetotalflowrateofthecontinuousphase:*Qc =40lit/hr *anddispersed phase: *Qd = 48 lit/hr*.

**Fig.(1) shows the variation of the mean droplet diameter along the column height compared to the experimental data for both chemical systems. A fairly good agreement between the experimental and simulated profiles is achieved for both systems. A comparison between the simulated holdup profiles along the column height and the experimental data [25] is shown in Fig.(2). Again, a very good agreement is achieved for both test systems. **

**Fig.1 **Simulated mean droplet diameter along the column height compared to the experimental data [**25]. Left panel the test system is (toluene-acetone-water) and the right panel is (butyl acetate-acetone-water). **

**Fig.2 **Simulated holdup profiles along the column height compared to the experimental data [**25]. Left panel the test system is (toluene-acetone-water) and the right panel is (butyl acetate-acetone-water). **

**Fig.(3) shows the simulated and experimental solute concentration profiles as function of column height in both phases. The agreement between the simulation and experiment is excellent for both test systems. **

**Fig.3 **Simulated solute concentration profiles in both phases along the column height compared to the experimental data [**25]. Left panel the test system is (toluene-acetone-water) and the right panel is (butyl acetate-acetone-water). **

LLECMOD provides also dynamic simulations to describe the transient behaviour of the extraction columns. Using the LLECMOD program, the transient column behaviour can be investigated numerically. To analyse the dynamic behaviour of the column, stepand exponential changes can be applied to the inlet variables to get the dynamic step response of the model. In the transient module, the following step and exponential changes can be applied: Inlet solute concentration in the dispersed phase, (*Cy,in*), inlet solute concentration in the continuous phase, (*Cx,in*). The dynamic evolution of solute concentration in the extract along with the experimental data will be discussed in a separate publication. It is obvious that LLECMOD is able to catch the dynamic behaviour of the extraction column with a good accuracy.

The present nonequilibrium bivariate population balance model can be considered as an effective tool to describe the steady state and dynamic behaviour for hydrodynamics and mass transfer in extraction columns. In this work, pulsed packed and sieve plate extraction columns are considered. The transient and steady state performance of a pulsed packed extraction column is studied using the present model as an alternative to the commonly used models (backmixing and dispersion models). The simulation results from the present model are found in good agreement with the available experimental data.

[1] T.C Lo, et al, editors. Handbook of Solvent Extraction. New York: J. Wiley & Sons, 1983.

[2] W.J.D. Van Dijck. *U.S Patent 2*. 1935;011:186.

[3] H.R.C. Pratt, G.W. Stevens. J.D. Thornton, editor. *Science and Practice in Liquid-Liquid Extraction*. Oxford University Press, New York, 1992, 491-589.

[4] G. Luo, et al. *Chem. Eng. Technol.*. 1998;21(10):823-827.

[5] M. Jaradat, et al. *Chem. Eng. J.*. 2010;165(2):379-387.

[6] S. Mohanty. *Rev. Chem. Eng.*. 2000;16(3):199-248.

[7] A. Kumar, S. Hartland. *Ind. Eng. Chem. Res.*. 1995;34(11):3925-3932.

[8] E. Blass, H. Zimmerman. *Verfahrenstechnik*. 1982;16(9):682-690.

[9] H. Hufnagl, et al. *Chem. Eng. Technol.*. 1991;14:301-306.

[10] L. Steiner, et al. *Chem. Eng. Res. Des.*. 1995;73(5):542-550.

[11] O. Weinstein, et al. *Chem. Eng. Sci.*. 1998;53(2):325-339.

[12] T. Xiaojin, et al. *Chem. Eng. Sci.*. 2005;60:4409-4421.

[13] M.O. Garg, H.R.C. Pratt. *AIChE J.*. 1984;30(3):432-441.

[14] G. Casamatta, A. Vogelpohl. *Ger. Chem. Eng.*. 1985;8:96-103.

[15] C. Gourdon, et al. J.C. Godfrey, M.J. Slater, editors. *Liquid-Liquid Extraction Equipment*. Chichester, Wiley, 1994, 137-226.

[16] S.D. Al Khani, et al. *Chem. Eng. Sci.*. 1989;44(6):1295-1305.

[17] J.F. Milot, et al. *Chem. Eng. J.*. 1990;45(2):111-122.

[18] T. Kronberger, et al. *Comput. Chem. Eng.*. 1995;19:639-644.

[19] M. Attarakih, et al. *Chem. Eng. Sci.*. 2004;59:2567-2592.

[20] M. Attarakih, et al. *Chem. Eng. Sci.*. 2004;59:2547-2565.

[21] M. Attarakih, et al. *Chem. Eng. Sci.*. 2006;61:113-123.

[22] M. Attarakih, et al. *Chem. Eng. Tech.*. 2006;29:435-441.

[23] M. Attarakih, et al. *Open Chem. Eng. J.*. 2008;2:10-34.

[24] M. Henschke. Auslegung pulsierter Siebboden-Extraktionskolonnen. Shaker Verlag Aachen, 2004.

[25] G. Garthe. Dissertation. Germany: TU München, 2006.

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-53711-9.50002-X

**Øivind Wilhelmsen, Rahul Anantharaman, David Berstad, Kristin Jordal, **

*SINTEF Energy Research, Sem Sælands vei 11, 7034 Trondheim, Norway *

**Abstract **

This work presents the initial investigations of an Integrated Reforming Combined Cycle (IRCC) process with CO2 capture using a membrane reformer. A geometrically generic 1-dimensional model of a membrane reformer has been implemented in Matlab 7.9. This model includes detailed balance equations for energy, momentum and mass in all three sections of the membrane reformer. Widely accepted empirical relations have been used to take into account the mass and energy transport across the membrane as functions of the conditions inside the chemical reactor. The reactor model has been integrated into an overall steady state IRCC process simulation model developed in HYSYS and GTPro. The work shows that multi-scale modelling is necessary to capture the behaviour of the process. The overall cycle efficiency of the process was 46.83 % with 85 % CO2 capture.

**Keywords **

Carbon Capture Storage, Integrated Reforming Combined Cycle, Hydrogen Membrane Reactor, Multi-scale modelling

CO2 capture in power plants has been identified as an important technology to mitigate climate change. A key drawback of power plants with CO2 capture is the relatively large energy penalty associated with capture and subsequent efficiency drop (10-15% points for natural gas based cycles). Integrated Reforming Combined Cycles (IRCC) for precombustion capture of CO2 using aMDEA typically have an energy penalty of 13% points, of which the reformers and shift reactors contribute 6% points and the CO2 capture unit 2% points. Incorporating the reforming, shift and CO2 separation units into a single unit using a Hydrogen Membrane Reactor (HMR) can potentially improve the overall efficiency of an IRCC plant with CO2 capture since intermediate heating and cooling steps are eliminated. Due to the complexity of the membrane reformer, a sufficiently detailed unit model is necessary to provide realistic cycle studies. In this work, we will thus investigate the potential of an IRCC cycle with an integrated HMR (**Figure 1) employing a steady-state one-dimensional membrane reformer unit model. Since the reforming is endothermic, hot exhaust gas from a gas turbine is used as the heating utility flowing co-currently with the feed. Nitrogen is used as sweep gas where both hydrogen and heat is transferred across the membrane in the membrane reactor. **

**Figure 1 **Illustration of the power-cycle process.

The HMR illustrated in **Figure 2 was implemented in Matlab 7.9 and then linked to HYSYS and GTPro using Excel. This section will describe the balance equations of the HMR unit model. The model is generic, meaning that it can be applied to both the flatplate membrane reactor to the left in Figure 2, and the tubular membrane reactor displayed to the right. Heat is transferred from the hot exhaust gas (1) to the reacting feed gas mixture (2). The section containing the exhaust gas is insulated and no heat is assumed lost to the ambient. The following reactions are assumed to take place near the surface of the catalyst pellets: **

**Figure 2 **Illustration of a membrane reactor. 1: The hot exhaust gas. 2: The feed gas mixture. 3: The permeate. A flat-plate membrane reactor configuration (left) and a tubular membrane reactor configuration (right).

The overall production of hydrogen is endothermic and the reactions need energy from the hot exhaust gas to produce hydrogen. The reaction kinetics is modelled by the equations proposed by Xu and Froment [**1]. Both heat and hydrogen is assumed transferred through the membrane. **

The main assumption of the one-dimensional model is plug flow for all sections. The parameters taking into account the geometry of the reactor are displayed in **Table 1. The tubular reactor is assumed to have a length L and radii R1, R2 and R3 for the sections 1, 2 and 3 respectively (Figure 2). The flat-plate reactor is assumed to have a width W and heights H1, H2 and H3. The number of components is Nc and the number of reactions Nr. The energy balance of the exhaust gas section is: **

**Table 1 **geometrical parameters

Eq.4

Here, the subscript *i *denotes each component, subscript *j *each reaction and *1,2,3 *the different sections. *T *is the temperature, *Jq *the heat flux, *Fi *the flow rate of component *i *and *Cp *the heat capacity.

The momentum balance of the exhaust gas section was omitted due to an insignificant contribution to the simulations within the relative accuracy of 5E-6. This was validated by including the momentum balance from [**2]. The energy balance of the feed gas section is: **

Here, ρB is the density of the catalyst, η*j *the effectiveness factor of reaction *j*, *rj *the reaction rate of reaction *j *and Δ*rHj *is the enthalpy of reaction *j*. hH2 denotes the intensive enthalpy of hydrogen and *JH*2 is the flux of hydrogen through the membrane. The momentum balance is taken into account by Hicks equation which is described in [**2], and the mole balances for the feed gas section are: **

Here, δ*i,H*2denotes the Kronecker delta. Only hydrogen is assumed to permeate through the membrane. The mole balances at the permeate side are:

Eq.7

The momentum balance for the permeate is neglected of the same reasons as in the exhaust gas section. This assumption has been assessed by including the same momentum balance for the permeate as in [**3]. Ideal gas law is used as equation of state, giving an expression for the velocities, needed for the momentum balance in the feed section and also in the correlations for heat transfer across the tube walls. Finally, the energy balance of the permeate is: **

Eq.8

Representative values for the effectiveness factors are found by including the mass balances for the catalyst pellets, assumed to be spherically shaped. The detailed balance equations are more closely described in [**4]. The heat transfer coefficients and thermo physical models were modelled using semi-empirical expressions also found in [4]. The heat flux from the exhaust to the feed gas section was taken into account by a constant overall heat transfer coefficient. The hydrogen flux model used in this work is identical to [5]. **

The overall process outlined in **Figure 1 was modelled in HYSYS and GTPro. The Matlab HMR model was linked to HYSYS using Excel. This allowed the membrane reactor to be solved at the scale of the balance equations while the surrounding process was solved at a larger scale in HYSYS and GTPro. Exhaust gas from the hydrogen fired gas turbine (around 600 °C) was used as the heating medium. Nitrogen from a cryogenic ASU was used as the sweep gas. The nitrogen also acts as the necessary gas turbine fuel diluent for hydrogen rich combustion. **

**Figure 3 shows the temperatures and the methane conversion in the membrane reactor. In accordance with Falco et. al. [5], the methane conversion is far from unity at these conditions. With 30-50% methane conversion, integration of the process unit in a power generation process involves additional processing such as an auto-thermal reformer downstream of the membrane reformer or an oxy-combustion power island downstream of the membrane reformer. In the process modelled in this work, the retentate from the membrane reformer is sent to an oxygen blown auto-thermal reformer (ATR) and a two stage shift reactor to convert unconverted methane and CO to H2 and CO2. An aMDEA based capture unit is designed to capture 95% of the CO2. An advantage of integrating the HMR with the ATR in this case is the relatively higher partial pressure of CO2 in the syngas stream and hence lower efficiency penalty for CO2 capture. The H2 rich syngas is then mixed with the retentate and fed to a H2 fired gas turbine. The temperature of the exhaust gas from the turbine after heat exchange in the reformer is around 520 °C and is increased to 580 °C using duct burning. The overall performance of the process is presented in Table 2. Note that the overall CO2 capture ratio is 85% due to duct burning and a significant amount of unconverted CO after the shift reactors. **

**Figure 3 **Temperatures profiles and conversion of methane in the reactor (left and right).

**Table 2 **Overall performance of HMR integrated power plant with CO2 capture

A one-dimensional model of a HMR has been developed aiming to provide a generic model that can be adapted to different scenarios. The membrane reformer model is integrated in a power cycle with CO2 capture modelled in HYSYS to evaluate its potential. By comparing the multi-scale power cycle modelling to previous work where they used modelling only at the process scale, [**6] it is obvious that the detailed membrane reformer model is vital to reveal the limits in methane conversion and the necessary additional process steps in potential integration schemes. The process scheme designed as part of this work has an overall process efficiency of 46.8%. For comparison purposes, an IRCC with an oxygen blown reformer with similar set of assumptions has an overall plant efficiency of 46%, while a NGCC with amine-based post-combustion capture has an efficiency of 49.5%. However, it must be noted that with the multitude of parameters that could be manipulated in such integration, a sensitivity analysis needs to be performed to identify the optimal process parameters and integration. This will be the subject of future work. **

This publication has been produced with support from the BIGCCS Centre, performed under the Norwegian research program *Centres for Environment-friendly Energy Research (FME)*. The authors acknowledge the following partners for their contributions: Aker Solutions, ConocoPhilips, Det Norske Veritas AS, Gassco AS, Hydro Aluminium AS, Shell Technology Norway AS, Statkraft Development AS, Statoil Petroleum AS, TOTAL E&P Norge AS, GDF SUEZ E&P Norge AS and the Research Council of Norway (193816/S60).

[1] J. Xu, G.F. Froment. Methane Steam Reforming, Methanation and Water-Gas Shift: I. Intrinsic Kinetics. *AlChe*. 1989;35(1):97-103.

[2] M.H. Wesenberg. Gas Heated Steam Reformer Modelling, 2006. PhD-thesis, The Norwegian University of Science and Technology

[3] E. Johannessen, K. Jordal. Study of a H2 separating membrane reactor for methane steam reforming at conditions relevant for power processes with CO2 capture. *Energy Conv. and Manag.*. 2005;46:1059-1071.

[4] Ø. Wilhelmsen. The state of minimum entropy production in reactor design, 2010. MSc. Thesis at The Norwegian University of Science and Technology

[5] M. De Falco, L. Di Paola, L. Marrelli, P. Nardella. Simulation of large-scale membrane reformers by a two-dimensional model. *Chem. Eng. J.*. 2007;128:115-125.

[6] K. Jordal, R. Bredesen, H.M. Kvamsdal, O. Bolland. Integration of H2-separating membrane technology in gas turbine processes for CO2 capture. *Energy*. 2004;29:1269-1278.

*Computer Aided Chemical Engineering*, Vol. 29, Suppl. (C) • 2011

**ISSN: **1570-7946

**doi: **10.1016/B978-0-444-53711-9.50003-1

**Mayank Shah a, Edwin Zondervana, Anton A. Kissb, Andre B. de Haana **

*a Process Systems Engineering, Department of Chemical Engineering and Chemistry, Eindhoven University of Technology, 5600 MB, The Netherlands *

*b AkzoNobel - Research, Development & Innovation, Process Technology ECG, Velperweg 76, 6824 BM Arnhem, The Netherlands. *

*E-mail address: Tony.Kiss@akzonobel.com *

**Abstract **

The state of the art equilibrium model and the rate-based models for reactive distillation (RD) are well known and have been used since a couple of decades. However, these models are not sufficient to represent a slow reaction process that is kinetically controlled. This shortcoming is due to neglecting the effect of liquid back mixing on the whole process. This work starts with reviewing the modeling approach for the RD and then discusses the applicability of various models. The main focus is on the extension of the dynamic rate-based model to take into account the liquid back mixing. We also show how the axial dispersion is introduced into the RD model, without adopting the axial dispersion model. The results of the rate-based model were compared, with and without the axial dispersion. Remarkably, the extended model predicts more accurately the kinetically controlled process, as compared to the conventional rate-based model.

**Keywords **

Reactive distillation modeling, liquid back mixing, Aspen Custom Modeler

Studying multi-component multistage separation processes such as distillation, gas absorption and reactive distillation by computer aided design and simulation is an important aspect of modern chemical engineering. Such studies are currently based on either the equilibrium (EQ) modeling or the rate-based modeling. In the equilibrium modeling, the vapor and liquid are assumed to be in equilibrium. However, this does not apply to the actual operation since a column rarely operates at equilibrium. The degree of separation depends on the mass and energy transfer between the phases being contacted on a tray, or within a packed section of the column. In practice, the theoretical number of stages obtained from the equilibrium model calculations are converted to the required real stages, either through overall efficiency of a tray or by height equivalent of a theoretical plate (HETP) for packed columns. This is a useful approach to simulate binary system or existing column. However, this approach is not reliable to simulate a multi-component system or an existing column with different operating conditions.**¹ **

Compared to the equilibrium modeling, the rate-based modeling offers accuracy in design of a column as it accounts for: 1) vapor-liquid equilibrium only at the interface between the bulk liquid and vapor phases 2) a transport-based approach to predict the flux of mass and energy across the interface, and 3) the real hydrodynamic situation of either a tray or a packed column. Due to these reasons, the over-design and under-design is avoided, there is no need for efficiencies and HETPs and the column is designed more realistic as compared to EQ modeling, thereby reducing the capital and operating costs. Although the state of the art rate-based model predicts better than the EQ model, the model is limited to reliably predict the mass transfer limited processes.

The rate-based model is not sufficient to represent a slow reaction process that is kinetically controlled. This shortcoming is due to not taking into account the axial dispersion in the model which results in neglecting the effect of liquid back mixing on the whole process. The liquid back mixing is very important to predict accurately the end product composition in a slow reaction process, as the end product composition strongly influences the physical and chemical properties of the product. The kinetically controlled processes are often encountered in the specialty chemical sector, and they are often batch processes due to the small scale production requirement. The best examples of kinetically controlled processes encountered in the specialty chemicals sector are fatty acids, fatty acid nitriles and polyesters synthesis. In order to apply the reactive distillation (RD) technology in the specialty chemicals sector, the reactive distillation column must be designed in such a way that several products can be produced in same column, and while switching from one product to other the undesired product formation is avoided or minimized. The undesired product formation is minimized by reducing the back mixing in the system. These clearly suggest the necessity to incorporate the liquid back mixing in the model in order to investigate a multi-product RD process.

In this work, the dynamic rate based model is extended to account for the liquid back mixing. We also show how the axial dispersion is introduced into the RD model, without adopting the axial dispersion model. The extended model is simulated in steady state mode to predict the process characteristics, and in dynamic mode to predict the influence of back mixing on the product change over. We also compared the results of the rate-based model with and without the axial dispersion.

The dynamic rate-based model is extended to account for the liquid back mixing, by considering each stage as a stirred tank reactor. The extended model accounts for convection, mass transfer, reaction and axial dispersion. The liquid phase balance is discussed in detail in order to show explicitly how the axial dispersion is introduced into the RD model. The description of the vapor phase, the mass transfer between phases and the reactions in liquid phase remains the same as in the rate-based modeling. The model consists of *n *number of stages in series and each stage is considered as stirred tank reactor as shown in **Figure 1. Note that n number of stirred tank reactors in series represents plug flow behavior hence the liquid phase balance can be represented by a plug flow reactor (PFR) model that is composed of partial differential equation (PDE): **

**Figure 1 **Schematic view of a RD column and the corresponding stage balance

*Modeling the liquid back mixing characteristics for a kinetically controlled reactive distillation process *

(1)

where, *Ci *is the concentration of component *i *(mol/kg), *t *is the time (s), *v *is the linear flow velocity (m/s), *z *is the position coordinate down the length of the column (m), *Dax *is the axial dispersion coefficient(m²/s), *Ri *is the reaction rate of component *i *(mol/kg/s) and*Mi*is the mass transfer flux (mol/kg/s). By discretization of spatial derivatives of eq. (**1), the liquid phase balance is represented as ordinary differential equation (ODE): **

(2)

where, *Ci,j-1*, *Ci,j*, *Ci,j+1*is the concentration of component *i *at a stage *j-1, j, j+1, *respectively and Δ*z *is the height of stage. In order to compare eq. (**2) to the traditional liquid phase balance of the rate-based model, eq. (2) is formulated by replacing Ci = ni/M and Δz = h on the left and right sides, respectively: **

(3)

where, *nLi,j *is the number of moles of component *i *on a stage *j*, *Lj-1, Lj *is the liquid flow rate (kg/s) on a stage *j-1 *and *j*, respectively. *Mj *is the hold up on a stage *j *is the mass transfer rate (mol/s), *FL *is the liquid feed low rate (kg/hr) and *Cfi,j *is the liquid feed concentration (mol/kg). The Dirichlet and Neumann boundary conditions**² are applied to solve eq. (3) for the top stage ( j=1) and for the bottom stage (j=J), respectively. Taylor et al.³ have introduced a side draw from each stage in the rate-based model for coupled RD and side reactor process. We used this concept to introduce the concentration of component i, Ci, j+1 from stage j+1 to a stage j by using the side draw (Sj+1) from a bottom stage (j+1) to a subsequent top stage (j). Since eq. (3) accounts for convection, dispersion, reaction and mass transfer, eq. (3) represents the complete liquid phase component material balance for the kinetically controlled processes. The total material balance for liquid phase is given by: **

(4)

The component and total material balances for vapor phase are described by eq. (**5) and (6), respectively: **

(5)

(6)

The vapor-liquid equilibrium at the interface is represented by:

(7)

where, *Pj *is the total pressure (bar), γ*i,j *is the activity coefficient of component *i *as function of *xi,j *and *Tj *is the vapor pressure of pure component *i*. The mass transfer rates at the interface are represented by eq. (**8), (9) and (10): **

(8)

(9)

(10)

where, *kl*, *kg *are respectively liquid and vapor side mass transfer coefficients (kg/s/m²), *a *are the liquid and vapor side equilibrium concentration of component *i*, respectively.

A reactive distillation model is developed to describe a kinetically controlled reactive distillation process. This model can be also used to simulate a multi-product reactive distillation column. In this work, Aspen Custom Modeler is used as a powerful

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