Among the trends for a modern chemical

8/12/2019 Among the trends for a modern chemical

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chemical engineering research and design 8 8 ( 2 0 1 0 ) 248254

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Chemical Engineering Research and Design

j o u rn a l h om epa ge : www. e l s ev i e r . c om / lo ca t e / ch e rd

Among the trends for a modern chemical engineering, thethird paradigm: The time and length multiscale approachas an efcient tool for process intensication and product design and engineering

Jean-Claude Charpentier

Laboratoire des Sciences du Gnie Chimique CNRS/ENSIC/INPL Nancy-Universit, 1 rue Grandville B.P.451 54001 Nancy Cedex, France

a b s t r a c t

To respond to the changing needs of the chemical and related industries in order both to meet todays economydemands and to remain competitive in global trade, a modern chemical engineering is vital to satisfy both the mar-ket requirements for specic nano and microscale end-use properties of products, and the social and environmentalconstraints of industrial meso and macroscale processes. Thus an integrated system approach of complex multidis-ciplinary, non-linear, non-equilibriumprocessesand phenomenaoccurring on different length and timescales of thesupplychain is required.That is,a good understanding of how phenomenaat a smaller length-scalerelatesto proper-ties and behaviour at a longer length-scale is necessary(from the molecular-scale to the production-scales). This hasbeen dened as the triplet molecular Processes-Product-Process (3PE) integrated multiscale approach of chemicalengineering. Indeed a modern chemical engineering can be summarizedby four mainobjectives: (1) Increase produc-tivity and selectivity through intensication of intelligent operations and a multiscale approach to processes control:nano and micro-tailoring of materials with controlled structure. (2) Design novel equipment based on scientic prin-ciples and new production methods: process intensication using multifunctional reactors and micro-engineering for micro structured equipment. (3) Manufacturing end-use properties to synthesize structured products, combining several functions required by the customer with a special emphasis on complex uids and solid technology, nec-essating molecular modeling, polymorph prediction and sensor development. (4) Implement multiscale applicationof computational chemical engineering modeling and simulation to real-life situations from the molecular-scaleto the production-scale, e.g., in order to understand how phenomena at a smaller length-scale relate to propertiesand behaviour at a longer length-scale. The presentation will emphasize the 3PE multiscale approach of chemicalengineering for investigations in the previous objectives and on its success due to the todays considerable progressin the use of scientic instrumentation, in modeling, simulation and computer-aided tools, and in the systematicdesign methods.

2009 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.

Keywords: Future of chemical engineering; The third paradigm: The multiscale methodology; The triplet molecularProcesses-Product-Process Engineering approach; Product design and engineering; Process intensication; CAPE

1. Introduction: current trends in chemistryand sustainable development

The chemical and related industries including petroleum,pharmaceuticals and health, agriculture and food, environ-

Tel.: +33 3 83 17 50 77; fax: +33 3 83 32 29 75.E-mail address: [email protected] .Received2 February 2009; Accepted19March 2009

ment, textile, iron and steel, bitumous, building materials,glass, surfactants, cosmetics and perfume, electronics, etc.,are today in a phase of rapid evolution. This developmentis due to unprecedented demands and constraints, stem-ming from public concern over environmental and safety

0263-8762/$ see front matter 2009 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.doi:10.1016/j.cherd.2009.03.008
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chemical engineering research and design 8 8 ( 2 0 1 0 ) 248254 249

issues. Chemical knowledge is also growing rapidly, and therate of discovery increases every day. The development of combinatory chemical synthesis with the use of nano- andmicro technology is a current example. The new keywordsassociated with modern chemistry in the 21st century arelife sciences, information and communication sciences, andinstrumentation.

What do we expect from a modern chemical and processengineering to assure competitiveness, employment and sus-tainability in the chemical and related industries?

There are two major demands:

Knowledge of which products and processes will be com-petitive in todays global economy. Here the keywordsare globalization of business, partnership, and innovation,mainly involving an acceleration of the speed of productinnovation. Currently, as a result of the increased competi-tive pressurein themarket,1 year forthe half-lifeof productinnovation (time to market) is today often considered long.This means that it is increasingly difcult to be rst on themarket with an innovative product, and thus speeding upthe product/process development is of paramount impor-tance.

Evolvingmarket demands presenting a double challenge. Indevelopingcountries, manpower costs are lowandthere arelessconstraining localproductionregulations.In industrial-ized countries, there is rapid growth in consumer demandfor targeted end-use properties, together with constraintsstemming from public and media concerns over environ-mental and safety issues, in combination with tools likestakeholders analysis, indicators and LCA (from the cradleto the grave), e.g., the European REgistration, Evaluation,Authorization, of Chemicals (REACH) regulations for chem-ical products.

To respond to such a required development for sustainable prod-ucts and processes and to offer a contribution to ght againstthe most often non-sustainable mankind of the today worldproduction, the following challenges are faced by chemical andprocess industries, involving complex systems at the processscale, at the product scale, and at the molecular-scale.

For the production of commodity and intermediate prod-ucts where patents usually do not concern the process, theprocesses can no longer be selected on a basis of econom-ical exploitation alone. Rather, the compensation resulting from increased selectivity and savings linked to the pro-cess itself must be considered, which frequently needsfurther research on the process itself. The issue is who canproduce large quantities at the lowest possible price. Andwith high-volume bulk chemicals, the problem becomescomplex, as factors such as safety, healthy, environmen-tal aspects (including non-pollutingtechnologies, reductionof raw materials and energy losses and product/by-productrecyclability), must be considered. For such high-volumebulk chemicals that still remain a major sector of the econ-omy (40% of the market), the client will buy a process thatis not polluting and perfectly controlled and safe, whichrequires the use of process system engineering (PSE) andcomputer-aided process engineering (CAPE) methodologiesand tools. Furthermore it has to be added that the trendtowards global-scale facilities may soon require a total ormore probably a partial change of technology, with the cur-rent technologies no longer capable of being built just a bit

bigger, if one has to handle throughputs never seen beforein chemical and related industries. Indeed worldwide plantcapacity must increase by a six-fold by 2050 if a growthrate of 4% is assumed. So we are faced with a demandon process intensication with the need for a change intechnologies to scale-up the reliability of new processesfrom the current semi-work scale to a vast scale wherethere is no previous experience. And large-scale productionunits can be created by integration and interconnection of diverse, small-scale locally structured elements into large-scale macro-production units ( Jenck et al., 2004; Hasebe,2004; Bayer et al., 2005).

New specialities, active material chemistry and relatedindustries involve the chemistry/biology interface of theagriculture, food and health industries. Similarly, theyinvolve upgrading and conversion of petroleum feedstockand intermediates, conversion of coal-derived chemicals orsynthesis gas into fuels, hydrocarbons or oxygenates. Thisprogression is driven by todays market objectives, wheresales and competitiveness are dominated by the end-useproperty of a product as well as its quality features andfunctions including performance and convenience. Indeed,end consumers generally do not judge products according to technical specications, but rather according to qualityfeaturessuch as size, shape, colour, aesthetic, chemical andbiological stability, degradability, therapeutic activity, han-dling, cohesion, friability, rugosity, taste, succulence, and,more generally sensory properties, and also according totheir functions (cleansing, adhesion, etc.). This control of theend-use property, expertise in the designof the process,continual adjustments to meet the changing demands, andspeed in reacting to market conditions are the dominantelements. The key to the production of pharmaceuticals orcosmetics is not their cost, but their time to market, i.e., thespeedof their discovery andproduction.Moreover for prod-ucts where the value is added by a specic nanostructure,the customer will pay a premium for such a function, be itin a food, in a cleaner, in paint or in a coating. And thesehigh-margin products which involve customer-designed orperceived formulations require new plants, which are nolonger optimized to produce one product at good qualityand low cost. Actually, for these short-lifetime and high-margin products, the client buys the product that is themost efcient and the rst on the market, but pays highprices and expects a large benet ( Hill, 2004, 2009; Costa etal., 2006; Seider et al., 2009 ). The need is for multipurposesystems and generic equipments, which will not be opti-mized but that can be easily cleaned and easily switchedover to other recipes (exible production, small batchesmodular set-ups and so on). Also, it may happen that theseproducts are not made in dedicated equipment but ratherin whatever equipment that is available at the specic time.

The aforementioned considerations about required prod-uct design and associated process engineering must be takeninto account in the modern green chemical and processengineering of today. But how? We shall try to answer thisquestion in presenting, successively, the current comple-mentary approach for chemical engineering, which involvesthe organization of scales and complexity levels and theapplicationof multiscaleand multidisciplinarycomputationalchemical engineering modeling and simulation to real-lifesituations, from the molecular-scale to the overall complexproduction-scale for commercialization, i.e., CAPE.


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2. A todays complementary approach inchemical engineering approach: the integratedmultidisciplinary and multi-time andlength-scales process engineering approach forprocess intensication and product design andengineering

The purpose of teaching and basic research in chemical engi-neering is still the development of concepts, methods andtechniques to better understand conceive and design pro-cesses to transform raw material and energy into usefulproducts. Thisinvolves thesynthesis of nano- andmicrostruc-tures materials, design, scale-up or scale-down operation,control and optimization of industrial processes throughphysical-bio-chemical separations as well as through chem-ical, catalytic, biochemical, electrochemical, photochemicaland agrochemical reactions.

But the today emphasison end-useproperties requiresalsoa wide variety of technologies including the new role of microtechnology, i.e., the use of micro structured mixers and reac-tors for Process Intensication ( Mills et al., 2007; Hessel et al.,2008). Moreover it is important to note that today 60% of allproducts sold by chemical and related companies are crys-talline, polymeric, or amorphoussolids. These materialsmusthave a clearly dened shape in order to meet the designedand desired quality standards. This also applies to paste-like and emulsied products. Actual developments requireincreasingly specialized materials, active compound and spe-cial effects chemicals which are in fact much more complexin terms of molecular structure than traditional high-volumebulk industrial chemicals.

Thus the modern chemical engineering is also concernedwithunderstanding anddevelopingsystematic procedures forthe design and optimal operation of chemical, petrochemical,pharmaceutical, food, cosmetics, . . . process systems, ranging from the nano- and micro systems used for product analysis,tests or production to industrial-scale continuous and batchprocesses, all within theconcept of the chemical supply chain(Grossmann, 2004 ).

This chain begins with chemical or other products thatindustry must synthesize and characterize at the molecu-lar level. The molecules are then aggregated into clusters,particles, or thin lms. These single or multiphase systemsform microscopic mixtures of solid, paste-like, or emulsionproducts. The transition from chemistry and biology to engi-neering involves the design and analysis of production units,which are integrated into a process, which becomes part of a multi-process industrial site. Finally this site is part of thecommercial enterprise driven by market considerations anddemands for inclusion of the product quality.

In the supply chain, it should be emphasized that productquality is determined at the nano- and microscales and that aproduct with a desired property must be investigated for bothstructure and function. Indeed the key to success is to obtainthe desired end-use properties, and then to control productquality, by controlling the nano- and/or microstructure forma-tion. So a thorough understanding of the structure/propertyrelationship at both the molecular-scale (e.g., surface physicsand chemistry) and the microscopic-scale (e.g., coupling reaction mechanisms and uid mechanics) is of primaryimportance to be able to design production processes. Thishelps to make the leap from the nanoscale to the pro-duction process scales that ensure the customer qualityrequirements.

Moreover most of chemical processes are non-linear andnon-equilibrium, belonging to the so-called complex systemsfor which multiscale structure is the common nature.

This requires an integrated system approach for a multidis-ciplinary and multiscale modeling of complex, simultaneousand often coupled momentum, heat and mass transfer phe-nomena and kinetic processes taking place on differentscales:

Different time scales (10 15 to 108 s) from femtoseconds andpicoseconds for the motion of atoms in a molecule during a chemical reaction, nanoseconds for molecular vibrations,hours for operating industrial processes, and centuries forthe destruction of pollutants in the environment.

Different length scales (10 9 to 106 m) are encountered inindustrial practice with approaches on the nanoscale(molecular processes, active sites), on the microscale(bubbles, droplets, particle wetting, and eddies), onthe mesoscale for unit operation (reactors, exchangers,columns), on the macroscale for production units (plants,petrochemical complexes) and on the megascale (atmo-sphere, oceansand soils, e.g., up to thousands of kilometresfor dispersion of emissions into the atmosphere).

So organizing scales and complexity levels in process engi-neering is necessary to understand and describe the eventsat the nano and microscales and to better convert moleculesinto useful and required products at the process scale, i.e.,organizing levels of complexity, by translating molecular pro-cesses into phenomenological macroscopic laws to createand control the required end-use properties and functionalityof products manufactured by continuous or batch processes(transforming molecules into money).

I have dened this approach as le Gnie du tripletProcessus-Produit-Procd (G3P) or the molecular Processes-Product-Process Engineering (3PE) approach : an integratedsystem approach of complex multidisciplinary non-linear andnon-equilibrium phenomena occurring on different lengthand time scales, in order to understand how physical-bio-chemical phenomena at a smaller length-scale relate toproperties and behaviour at a longer length-scale, e.g., orga-nizing levels of complexity ( Charpentier, 2002 ). Theassociatedidea of multiscale modeling is the computation of somedesired information on a ne scale to pass a coarser scale orvice versa.

This multiscale approach is encountered in biotechnologyand bioprocess engineering to better understand and controlbiological tools such as enzymes and microorganisms and tomanufacture structured products. In such cases, it is neces-sary to organize the levels in terms of increasing complexity,from the gene with known properties and structure, up tothe productprocess couple, by through modeling of coupledmechanisms and processes that occur at different scales, asshown in Fig. 1 (Charpentier, 2004 ).

As highlighted in this gure, this approach covers thenanoscale (molecular and genomic processes, and metabolictransformations), the microscale (respectively, enzymes inintegrated enzymatic systems, biocatalyst environment,and active aggregates), the mesoscale for unit operations(bioreactors, fermenters, exchangers, separators, etc.), andmacroscales and megascales (respectively, for units andplants, and for the interaction with the biosphere).

Thus organizing levels of complexity at different length-scales, associated with an integrated approach to phenomena


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Fig. 1 A view of modern multi length-scales approach of biochemistry and biochemical approach ( Charpentier,2004 ).

and simultaneous and coupled processes, are at the heart of a new view of biochemical engineering.

To illustrate, biologys catalysts, enzymes, are proteinmolecules that substantially speed up the biochemical reac-tion in thecell, andunderstanding anenzyme at the molecularnanoscale level means that it may be tailored to produce aparticular end-product at the product and process meso- andmacroscales (see Fig. 1). This leads to considerable opportuni-ties to apply genetic-level controls to make better biocatalystsand novel products, or develop new drugs and new therapiesand biomimetic devices while responding to societal chal-lenges.

Moreover, advances in genomics mean that customizedchemical products are likely to become more relevant, andvery soon. And the ability to think across length-scales makeschemical engineers particularly well poised to elucidate themechanistic understanding of molecular and cell biology andits larger scale manifestation (i.e., decoding communicationsbetween cells in the immune systems) using principles of chemical engineering ( Chakraborty, 2003 ). Furthermore mod-eling and simulation of the human body on multiple scalesprovides the information necessary to develop highly ef-cient therapy strategies which aim at providing agent in thedesired level of concentration right at the biological targetsuch as a tumor by appropriate dosing strategies. And suc-cessful therapeutical strategies require multiscale modeling of the metabolism at the level of the cell, the organs and thecomplete human body on one hand and the drug deliveryand dosing systems on the other hand ( Klatt and Marquardt,2007). So the multiscale approach has tremendous potential for link-ing marketing, modeling and optimization tools to create the optimalchemical for every client or product .

Another illustration of this multidisciplinary and multi-scale approach is met in the design of articial membranes,functionalized and tailored membranes and more gener-ally membrane reactors, whose applications are found inwater treatment, food and beverage, pharmaceutical andbiotechnology, and biomedical, analytical and diagnosticapplications. Indeed, a deeper material analysis and charac-terization of structure and properties as well as modeling fordesign at molecular and nanoscale levels becomes essentialfor a high-level control of processperformancesandadvancedknowledge of membrane functions, i.e., for process inten-sication. In other words, how, with the limited availableinformation,dowereliablylinkthe macroscale processperfor-mance to local phenomena at the microscale (the membranepore) or the nanoscale (solutesolute or solutebarrier inter-

actions)? This has supported the creation of the EuropeanNetworkofExcellence NanoMemProwhose title, Expanding Membrane Macroscale Applications by Exploring NanoscaleMaterial Properties ( www.nanomempro.com ) is quite com-prehensive ( Rios et al., 2007).

The above examples underline the importance of the inte-grated multidisciplinary and multiscale approach for productdesign andengineering ( Charpentier, 2009 ). And it is clear thatthe rise in interest in multiscale modeling approachesandtheintegration and solution of composite models built from sev-eralpartialmodels isdriven primarily byproductdesignwherethe nano and microscales characteristics are seen as vital todesigner products. Combinedwiththemesoandmacroscale(which are typical issues at the equipment and plant levels),the emphasis on multiscale representation will continue togrow.

So,in additionto thebasicand irreplaceable notions of unitoperations, coupled heat, massand momentumtransfers, thetraditional tools of chemical engineering, as well as the fun-damentals of chemical and process engineering (separationengineering, catalysis, thermodynamics, process control, eco-nomic considerations, etc.), this integrated multidisciplinaryand multiscale approach is benecial and has considerableadvantages for the development and success of this engineer-ing science in terms of concept and paradigms for productdesign and engineering, especially in case of market-drivenapproach ( Ng et al., 2005).

And it should be underlined that the 3PE integratedapproach is now receiving more and more attention thanksto the considerable developments in the analytical sci-entic instrumentation and non-invasive instrumentationtechniques coupled with image processing, and in the devel-opment and application of descriptive models of steady stateand dynamic behaviour of the objects at the scale of inter-est: molecules, structure of the catalyst, sites and local uiddynamics, catalyst particle, process unit, process plant, andsupply chain ( Charpentier, 2007a ).

Let us now consider the multiscale computational chemi-cal engineering modeling and simulation.

3. CAPE: application of multiscale andmultidisciplinary computational chemicalengineering modeling and simulation toreal-life situations: from the molecular-scale tothe overall complex production-scale into theentire production site, including optimalprocess control, safety analysis andenvironmental impact

Computers have opened the way for chemical and processengineering in the modeling of molecular and physical prop-erties at the nano- and microscopic scales .

There is no doubt that molecular modeling now has anincreasingly important role in future productdesign and engi-neering research and practices ( Gani, 2004a, 2004b; Ungerer etal., 2007; Gerbaud and Joulia, 2006; Eckl et al., 2008 , to list afew).

To illustrate, if we take the case of chemical productdesign where the molecular design problem is transformedinto a computer-aided molecular design (CAMD) problem, thesolution of the molecular and mixture/blend design involvesvarious approaches. For solvent design involving relativelysmall molecules, target properties relate to the macroscopic-
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scale while for drug design involving relatively large andvery large molecules, target properties relate to microscopicand/or mesoscopic scales. And in this last case, as well asin the case of very complex molecules where a high levelof molecular structural information need to be considered,the CAMD methods employ problem specic models basedon propertymolecular structural relationships. The molec-ular structure plays an important role in the estimationof end-use properties related to the design of these largeand/or complex molecules, and when microscopic and/ormesoscopic scales have been employed for their molec-ular structural representation, it is necessary to estimateproperties through parameters obtained from, for example,molecular simulation ( Gani, 2004b). However, there are stillmany challenges to be met, stemming from the very largenumbers of degrees of freedom that needs to be satised forthe molecular-level description of real-life systems (that is,from the interatomic interactions). As a result, the computa-tional requirementsmaybecome excessive. Anyway, in regardto connecting design with reality and its complexity, the con-sensus seems to be that computer-aided methods and toolsfor chemical product design are useful with regard to ini-tial screening, but that experimental data are still essentialfor nal design. The current methods are able to contributeby solving some of the problems during the early stages of chemical product design and thereby contribute to chemi-cal product design by reducing the time and effort to solvethem.

And less expensive and more rapid than new measure-ments, molecular simulation nonetheless allows often animproved determination of the parameters of routine mod-els.Andthroughthe interplay of molecular theory, simulation,and experimental measurements a better quantitative under-standing of structureproperty relations then evolves, which,when coupled with macroscopic chemical engineering sci-ence, canform thebasis formaterialsand process design. Theprinciple challenge, however, is still often to be able to com-bine computer models of these different scales, in order tounderstand how phenomena at a smaller length scale relateto properties and/or behaviour at a larger length scale. In thisrespect, a long-term challenge is often to combine the ther-modynamics and physics of local structure-formingprocesseslike network formation, phase separation, agglomeration,nucleation, crystallization, sintering, etc., with multiphasecomputer uid dynamics (CFD).

Turning to the macroscopic scale , dynamic process modeling and process syntheses are increasingly being developed. Tobe competitive in the production of targeted products, just intime for delivery to the consumer whose needs are constantlyevolving, requires analysis and optimization of the supplychainsandthetimestaken byindividual processstages.Thesealso have to be simulated and evaluated in terms of costs.Indeed in the production site of the chemical and related pro-cess industries, the location of a particular component in thesupply chain at a given time is not always well dened, i.e., abatch can be found in a stirred tank, a lter, a dryer, a pump,a mill and a storage container simultaneously. Event-drivensimulation tools help solve these problems by simulating both material ows and states within the individual piecesof equipment, and by showing which alternative plant andstorage strategies provide the greatest cost benet. In certainoccasionsit hasbeen shownthatthis dynamicsimulationmayenable to see in a matter of seconds whether bottle-necksmay occur in the plant over the course of days, months or

years. These can be eliminated by using additional pieces of equipment or by making additional resources available suchas energy or manpower.

In general, the integration and opening of modeling andevent-driven simulation environments, in response to thecurrent demand for diverse and more complex models inprocess engineering, is currently occupying a more impor-tantplace.TheComputerAided ProcessEngineering Europeanprogram CAPE-OPEN Next generation computer aided pro-cess engineering open simulation environment, should bementioned at this point. CAPE-OPEN is a set of standardsthat denes interfaces to allow the integration of processmodeling software components from diverse pre-processor,solver and post-solver environments simulator sellers, Euro-pean clients and academic researchers in computing andsimulation. It aims to promote the adoption of a standardof communication between simulation systems at any timeand length-scale level (property models, unit operations,numerical utilities for dynamic, static, batch simulations)to simulate processes and allow the customers to inte-grate the information from any simulation package intoanother (CAPE-OPEN Laboratories Network-CO-LaN Consor-tium, www.colan.org ).

And in the future, it is clear that more effective CAPE isrequired to be competitive in the process industry, especiallyin expanding anddeveloping interfacespecicationstandardsto ensure interoperabilityof CAPE OPENsoftware componentsthat will sustain growth and competitiveness. And in orderto insure that the CAPE-OPEN idea is applicable to recenttechnical changes, an overview of the CAPE-OPEN-specicinteroperability guidelines has been prepared by CO-LaNthat provides developers of process simulation environments(PMEs), with insight into how to implement various CAPE-OPEN functionality using .NET development tools ( Barrett etal., 2007).

Anyway challenges and opportunities still exist for theProcess System Engineering PSE/CAPE community concern-ing several classes of chemical products, their design andtheir corresponding processes (with respect to the importantenergy, environmental constraints and sustainable issues),together with the need for appropriate tools ( Gani andGrossmann, 2007 ). Indeed in all cases, integration of theproduct and process design problem is achieved by solving simultaneously some aspects of the individual product andprocess design. Andthere still exist a need fora framework forthis integrated multiscale productprocess design by employ-ing computer-aid methods and tools. Several authors haveeven emphasized the perspective, challenges, issues, needs,andhaveproposedfuturedirectionswithrespects to CAPE/PSErelatedresearch in thisarea in terms of environmental impact,LCA and/or sustainability ( Grossmann, 2004; Gani, 2006; Ganiand Grossmann, 2007 ). It is shown that many opportuni-ties exist for the CAPE/PSE community to develop systematicmodel-based solution approaches that can be applied to awide range of products and their corresponding processes,and that can help to nd a solution, especially in terms of getting theproduct fasterandcheaper to the market. It canbeaddedthat thewideningspan of thescales of thesupply chainand the increasing diversity of processing methods call for a joint effort with the process intensication (PI) methodology,which aims at better utilization of physical resources and anassociated reduction in numbers and sizes of process equip-ment( Becht et al., 2007; Charpentier, 2007b;Hessel et al., 2008;Moulijn et al., 2008 ).
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4. One remark concerning modeling andsimulation for the integrated multiscale 3PEapproach

One of the most important issues and needs related to thedevelopment of systematic computer-aided solution for prod-uct design andengineering methodologies are the models. Forthis integrated productprocess design approach, in additionto thetraditional processandequipment model, productmod-els and productprocess performance models, which simulatethe function of the product during a specic application, arealso needed. Constitutive (phenomena) models usually have acentral role in all models types ( Gani, 2006). Complementarilymodeling should not be confused with numerical simulation.In contrast modeling must be an activity that requires knowl-edge and comprehension of scientic facts, experience, skillsand judgment. More precisely the bottleneck for good modelsin the case of multiphase and complex systems is the under-standing of the physics, chemistry and biology of the interac-tions rather than the renement of numerical codes, whosesophistication is not at all concerned with real-life problemsin laboratories, on pilot plants and production plants. Oneshould not forget that in chemical engineering work relatedto product design and engineering, what is needed in mod-els at the different levels of the supply chain is less anatomyand more physiology. This means that the models need tobe developed through a systematic data collection and analy-sis effort, before any model-based integrated productprocesstool of wide application range can be developed.

After this, attention should be also focused on thedevelop-ment of systemic analytical models, based on the multiscaleintegrated approach previously referred that considers theglobal behaviour of complex systems as a whole, instead of looking at more and more mathematical details. Novel prin-ciples of the analytical models for integrated productprocessdesign should be sought at the highest level of integration.This approach is also required for a good understanding of the behaviour of the interactions in the process to be con-trolled, for control-oriented design, or for system diagnosisand management of the supply chain. Indeed remember thatautomation in world-scale plants provides high work forceproductivity, whereas in high-margin multi-purpose plants,it provides the capability to reach quality specications andrequired throughputs quickly when restarting the process.

5. Conclusions: the application of themultiscale methodology for a green chemicalproduct design and engineering, and forprocess intensication, the third paradigm of chemical engineering?

The increased ability to monitor phenomena on the molecu-lar and nanoscale has brought a fascination with molecularand nanoscale research, especially applied for chemical productdesign . While undoubtedly many important discoveries awaitusat thesescales, the previouslymentionedpressingchallenges forproduct type and market segments relative to different typesof industries require further development and implementa-tion of rational methodologies for the transfer of molecularand nanoscale research and discoveries to production scaleand commercial practice.

This is done by focusing simultaneously on process devel-opment and scale-up, and on developing techniques, and

simulation and modeling tools for multiscale analysis thatwill reduce scale-up risks. And a process designed and engineeredbased on green chemistry principles for the customized productdesign, will commercially be green only if scaledup correctly, whichwill led to the development of cleaner new green processes , includ-ing process intensication (Charpentier, 2007b ). Clearly, a greenchemical engineering involves sustainable products and pro-cesses.

So to satisfy the customer needs and market trendsto obtain the desired products with innovative green pro-cesses, it has been shown that it is necessary to organizethe levels of complexity that occur at the different levelsof the supply chain, i.e., organizing levels of complexity,in order to understand how physical-bio-chemical phe-nomena at a smaller length-scale relate to properties andbehaviour at a longer length-scale. This requires this greenproductprocess design to follow a scientic approach the3PEapproach that includes a multidisciplinaryand time andlengthmultiscale integratedapproachto thecomplexsimulta-neous andoften coupled transport phenomena andmolecularprocesses taking place on the different scales of the chemicalsupply chain. The associated idea of multiscale modeling isthe computation of some desired information on a ne scaleto pass a coarser scale or vice versa.

Andin multiscale modeling,simulation,optimization,con-trol andsafety, it should be strongly mentioned that modeling andsimulation should be oriented towards the understanding of the physics, chemistry and biology of interactions ratherthan the renement of numerical codes whose sophisticationis not at all relevant with real-life problems met in labora-tory, in plants and in industrial practice (make models assimple as possible, but not simpler, Einstein). Moreover it isrecommended that the models should be developed througha systematic data collection and analysis effort, before anymodel-based integrated productprocess tool of wide applica-tion range can be developed.

Finally in an era of globalization where the keywords con-cerning the paths for the future of chemical and processengineering are process intensication and chemical prod-uct design and engineering, why not consider the integratedmultiscale approach as the third paradigm of chemical engineer-ing, if there is one? Indeed this integrated approach is currentlypossible, thanks to considerable progress in the use of scien-tic instrumentation and powerful computational tools andcapabilities, needed for modeling and simulation at differentscales, and for systematic data collection and experimentalverications.

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