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ASIA-PACIFIC JOURNAL OF CHEMICAL ENGINEERING Asia-Pac. J. Chem. Eng.

2011; 6: 696712 Published online 2 September 2010 in Wiley Online Library (wileyonlinelibrary.com) DOI:10.1002/apj.469

Special theme review

Software tools overview: process integration, modelling and optimisation for energy saving and pollution reduction
Hon Loong Lam,1,2 Ji r Jarom r Kleme s,1 * Zdravko Kravanja2 and Petar Sabev Varbanov1
EC MC Chair (EXC) INEMAGLOW, Centre for Process Integration and Intensication CPI2 , Research Institute of Chemical and Process Engineering, Faculty of Information Technology, University of Pannonia, Egyetem u. 10, 8200 Veszprem, Hungary 2 Laboratory for Process Systems Engineering and Sustainable Development, Faculty of Chemistry and Chemical Engineering, University of Maribor, Smetanova 17, 2000 Maribor, Slovenia
1

Received 8 February 2010; Revised 7 May 2010; Accepted 10 May 2010

ABSTRACT: This paper provides an overview of software tools based on long experience and applications in the area of process integration, modelling and optimisation. The rst part reviews the current design practice and the development of supporting software tools. Those are categorised as: (1) process integration and retrot analysis tools, (2) general mathematical modelling suites with optimisation libraries, (3) owsheeting simulation and (4) graph-based process optimisation tools. The second part covers an assessment of tools which enable the generation of new sustainable alternatives to adapt to the future needs. They deal with waste, environment, energy consumption, resources depletion and production cost constrains. The emphasis of the sustainable process design tools is largely on the evaluation of process viability under sustainable economic conditions, synthesis of sustainable process and supply chain process maintenance and life cycle analysis. Major software tools development and the potential of the research-based tools for sustainable process design task are overviewed in the concluding part. 2010 Curtin University of Technology and John Wiley & Sons, Ltd. KEYWORDS: software tools; process integration; process modelling; process optimisation; energy saving

INTRODUCTION
Process integration, modelling and optimisation problems in chemical engineering are generally complex tasks of a considerable scale and comprehensive interactions. The application of information technology (IT) and computer software tools is essential for providing fast and, as much as possible, accurate solutions with a user-friendly interface. General purpose optimisation and modelling tools overviews have been available through the years of the development from dedicated conferences and publications.[1 9] A number of computer-based systems have been developed to support process engineers in the energy and mass balance calculations. However, due to the substantial ongoing funding needed for the continuous development, only a limited number have remained on the market. They have only been secured by a substantial number of continuous sales.
*Correspondence to : Ji r Jarom r Kleme s, EC MC Chair (EXC) INEMAGLOW, Centre for Process Integration and Intensication CPI2 , Research Institute of Chemical and Process Engineering, Faculty of Information Technology, University of Pannonia, Egyetem u. 10, 8200 Veszpr em, Hungary. E-mail: klemes@cpi.unipannon.hu
2010 Curtin University of Technology and John Wiley & Sons, Ltd. Curtin University is a trademark of Curtin University of Technology

Kleme s et al .[9] presented a comprehensive list of software tools that are available for the simulation of material and energy balances of chemical processing plants, which includes: (1) Aspen HYSYS[10] ; (2) CHEMCAD[11] ; (3) GAMS[12] ; (4) gPROMS[13] ; (5) HEXTRAN[14] ; (6) OpenModelica[15] ; (7) PNS Solutions[16] and S-Graph Studio[17] ; (8) PRO/II[18] ; (9) SPRINT,[19] STAR,[20] WORK[21] and WATER[22] ; (10) SuperTarget[23] and (11) UniSim Design.[24] Software tools have been widely used for process simulation, integration and optimisation, which help process industry companies achieve their operational excellence goals. The main functions of process software[6] are to: model process plants, which is especially important in modelling systems that do not yet exist; design or retrot complex process facilities; determine the overall effects of potential process changes in one area; predict capital cost expenditures; track/predict emissions; evaluate optimisation and integration options. They have been a variety of efcient tools available. Each provider mainly stresses their advantages. The

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target of this paper is to provide an overview based on a comprehensive experience and applications of process integration, modelling and optimisation software tools. The rst part of the paper gives an overview of commonly used chemical process software tools that are categorised by the nature of their application. It focuses on their special features, advantages and applications. The second part covers an assessment of tools which enable the generation of new sustainable alternatives to adapt to the future needs. Most of the highlighted software tools in this part are newly developed and not being commercialised. They mainly deal with: evaluation of process viability under sustainable economic conditions; synthesis of sustainable processes and supply chains; process maintenance and life cycle analysis. This is followed by a discussion on the future trends of the process software tools.

AVAILABLE SOFTWARE TOOLS


Tools for process integration
Process integration technology (or heat and water integration/pinch technology) has been extensively used in the processing and power generating industry over the last 30 years and was pioneered in the late 1980s and 1990s by the Department of Process Integration, UMIST (now the Centre for Process Integration, CEAS, The University of Manchester). Several process integration related software tools have been developed by this team, namely: SPRINT,[19] STAR,[20] WORK[21] and WATER.[22] SPRINT[19] is a software package used for the design of the energy recovery systems for individual processes on a site. It provides energy targets and optimises the

choice of utilities for an individual process and also can perform heat exchanger network design for the choice of utilities made. Both new design and retrot can be carried out automatically, but the designer keeps control over the network complexity. Retrot modication option can be generated automatically. These are presented to the designer one at a time such that the minimum number of modications is made and the nal decision is left to the designer. SPRINT is used in academic and industrial applications for: (1) optimisation of choice and load of utilities for individual processes, (2) automatic design of new heat exchanger networks, (3) automatic retrot design of heat exchanger networks with minimum number of modications, (4) automatic design for multiple utilities (new design and retrot), (5) interactive network design, (6) simulation of networks using simple models, (7) targeting minimum energy consumption, (8) optimisation of networks and (9) network operability. STAR[20] is a software package used for the design of site utility and cogeneration systems. The interactions between the processes on the site and the steam system, steam turbines, gas turbines (with auxiliary ring options), boiler house, local red heaters and cooling systems are all analysed using STAR. Composite Curves (CC), Balanced Grand Composite Curves (BGCC) and total site prole given by STAR are shown in Fig. 1. It is used for reducing energy costs or planning infrastructure investment in situations where changes to operations on the site are anticipated or energy equipment needs to be replaced. It can also be used to investigate the reduction of ue gas emissions to meet tighter environmental regulations. SPRINT and STAR are linked by common data structures such that each can use the same les and there is no manual data transfer between the packages. Several tools of STAR are: (1) utility system optimisation, (2) top level analysis, (3) process energy targets,

Figure 1. STAR graphics: (a) composite curves (CC), (b) balanced grand composite curves (BGCC) and (c) total site

prole.[20] . This gure is available in colour online at www.apjChemEng.com.


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(4) total sites and (5) emissions reduction. Their successful application has been published elsewhere.[25] Recently, HEAT-int[26] and SITE-int[27] have been developed by the Process Integration Ltd. It is the next generation development of the SPRINT and STAR software by a similar team of developers to a commercial standard. WORK[21] is a software package used for the design of low temperature (sub-ambient) processes. These processes require heat rejection through refrigeration systems. The result is that the operating costs for such processes are usually dominated by the cost of power to run the refrigeration system. Complex refrigeration systems can be analysed using WORK. Cascade and mixed refrigerant systems can be analysed. For mixed refrigerants, WORK can be used to optimise refrigerant composition. It provides: (1) understanding of complex refrigeration systems, (2) targeting minimum shaft work for a low temperature cooling duties, (3) optimising the number and temperatures of refrigeration levels, (4) targeting minimum shaft work for cascade refrigeration systems, (5) targeting minimum shaft work for mixed refrigerant systems, (6) determining the optimum composition for mixed refrigeration systems (Fig. 2). WATER is a software package for the design of water systems in the process industries. Water is used for a wide variety of operations in mass transfer and washing operations, steam systems, cooling systems, etc.[22] WATER targets and designs for minimum water consumption through identication of reuse, regeneration and recycle opportunities. Efuent treatment systems are designed for minimum cost through design methods that lead to distributed efuent treatment systems. Water-use, regeneration and efuent treatment networks are designed automatically, keeping the designer under full control of network complexity. An example of a successful application has been Thevendiraraj et al .[28] .

Multiple contaminants are handled. Issues addressed by WATER include: (1) water minimisation, (2) multiple sources of freshwater, (3) automatic design of water reuse networks, (4) regeneration of water, (5) automatic design of efuent networks and (6) pipework and sewer costs in network design. SuperTarget is widely used to improve heat integration in new design and retrot projects reducing operating costs and optimally targeting capital investment.[23] It has been designed to be a handy tool for users with different levels of Pinch expertise. An intuitive user interface makes the technology accessible. Advanced tools are available to experts and many of the most timeconsuming tasks traditionally associated with Pinch Analysis have been fully or partially automated. SuperTarget can import data directly from most process simulation programmes through interfaces to Aspen Plus, HYSYS and PRO/II (which are discussed in the following sections). It attempts an automatic data extraction system that converts the raw process data into pinch data. A user may override the extraction defaults, if necessary. SuperTarget has been successfully applied to industrial cases and also some academic research, they included a study of process integration of steam turbine[29] and energy analysis of a thermal desalination plant in Saudi Arabia.[30] HEXTRAN is a steady-state simulator providing a view of heat transfer systems.[14] It can be used to design new systems, monitor running systems, optimise operations and prevent or solve heat transfer problems. It simulates integrated processes and allows the engineer to monitor the performance of individual exchangers or heat transfer network. It offers post-processing displays and plots results from network targeting, grand composite curves and zone analysis exercises. HEXTRAN provides support in most types of design and operational analysis work, such as individual exchanger

Figure 2. Refrigeration composition options and the ideal composition proles.[21] . This gure is available in colour

online at www.apjChemEng.com.
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and network designs, pinch analysis, exchanger zone analysis, split ow, area payout and cleaning cycle optimisations. The difference between prot and loss can be analysed by HEXTRAN[14] accounting for: (1) improved process heat transfer, product yield and quality, (2) increased energy efciency and signicantly reduced operating costs, (3) increased plant exibility and throughput, (4) optimised cleaning schedule for exchangers, (5) optimal antifouling selection and usage and (6) improved process designs and revamps. The HEXTRAN process heat transfer simulator offers features that enable the user to evaluate complex design, operational and retrot situations[14] : (1) enables the design of both simple and complex heat transfer systems, resulting in cost-effective, exible processes; (2) allows the user to retrot existing equipment and revamp heat exchanger networks to yield optimum performance and (3) enables the identication of cleaning incentives and the prediction of future performance, e.g. improving energy efciency and reducing CO2 emission.[31] The pinch analysis provided a comprehensive and systematic approach to maximise plant energy efciency as well as other utilities. It is amenable for use with commercial spreadsheets. Kemp[32] used a Microsoft Excel spreadsheet for pinch analysis, targeting calculations and plots. The main features in this spreadsheet are: (1) input of stream data; (2) calculation of CC, problem table, energy targets and pinch temperature; (3) plotting of CC and GCC; (4) plotting stream population over temperature range and basic grid diagram and (5) tables and graphical plots of variation of energy and pinch temperature over a range of Tmin . Neither area targeting nor cost targeting is included in spreadsheet because doing so would add considerable complexity; suitable data on heat exchanger coefcients is often lacking and most plots of cost against Tmin are fairly at.

Tools for balancing and owsheeting simulation


Balancing reconciliation and owsheeting simulation tools are frequently used for sustainability design and energy saving analysis. They help to develop complete mass and energy models based on measurements and/or design values and mathematical models. These simulation tools play an important role in the technical and economic decision-making activities related to the planning and/or design stage of processes under development and to the operation of an actual existing equipment. An early overview of owsheeting simulation has been presented by Kleme s et al .[2] The balancing data validation and reconciliation technology comprises a set of procedures incorporated into a software tool. Process data reconciliation
2010 Curtin University of Technology and John Wiley & Sons, Ltd.

has become the main method for monitoring and optimising industrial processes as well as for component diagnosis, condition-based maintenance and online calibration of instrumentation. According to Heyen and Kalitventzeff,[33] its main goal is to: (1) detect and correct deviations and errors of measurement data so that these satisfy all balance constraints; (2) exploit the structure and knowledge of the process system together with the measurement data to compute unmeasured data wherever possible, in particular the key performance indicators (KPI) and (3) determine the post-processing accuracy of measured and unmeasured data including KPIs. AspenONE is an application suite that enables process manufacturers to implement best practices for optimising engineering, manufacturing and supply chain operations.[34] It addresses inefciencies end to end throughout the plant, which may result in important cost savings. Aspen Plus is one of the core elements of AspenONE process engineering application. It is a process modelling tool for conceptual design, optimisation and performance monitoring for the chemical, polymer, specialty chemical, metals and minerals, and coal power industries.[35] The Aspen Plus system is based on modules corresponding to unit operations (e.g. chemical reactors) including a library of the most frequently used industrial operations.[36] By interconnecting the modules using material, work and heat streams, a solution of process owsheets can be constructed. It includes large database of pure component and phase equilibrium data for conventional chemicals, electrolytes, solids and polymers. Regularly updated data from the US National Institute of Standards and Technology provide the access to the best available experimental property data. Aspen Plus has been tightly integrated with AspenTech cost analysis software [37] and heat exchanger design software.[38] Key equipment as heat exchangers and distillation columns can be rigorously sized or rated from within the simulation environment. ASPEN Plus has been widely applied in industrial and academic process simulation and design. For example, simulation of cogeneration plants,[36] simulation of biomass gasication system[39] and simulation of a waste incineration process next term with ue gas cleaning and heat recovery sections.[40] HYSYS is a software for steady-state and dynamic process simulation created by Hyprotech. It includes tools for: (1) the estimation of physical properties and liquidvapour phase equilibrium; (2) heat and material balances, design, optimisation of oil and gas processes and (3) process equipment. HYSYS has been acquired and modied by Aspen[10] and later by Honeywell, where it is known as UniSim Design.[24] Aspen HYSYS and UniSim are very similar in terms of application and working interface. Each of them comprises: (1) a library of the physical properties of a large number of chemical species; (2) a set of subroutines to estimate
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the behaviour of many types of plant equipment (heat exchangers, reactors, etc.) and (3) a graphical user interface to accept specications for the case and display results. The user can describe the process in terms of unit operations interconnected by process streams, and the programme solves all the mass/energy/equilibrium equations, taking into consideration the specied design parameters. The programmes are built upon proven technologies, with more than two decades experience of supplying of process simulation tools to the oil and gas industry. The other advantages of Aspen HYSYS and UniSim are interactive and exible process modelling software that allows the engineers to design, monitor, troubleshoot; perform process operational improvement and asset management. This provided an enhanced productivity, reliability, decision-making and protability of the plant life cycle.[40] All necessary information pertaining to pure components ash and physical properties calculations is contained in the uid package. Proper selection of thermodynamic models during process simulation is necessary as a starting point for accurate process modelling. A process that is otherwise fully optimised in terms of equipment selection, conguration and operation can be rendered worthless if the process simulation is based on inaccurate uid package and thermodynamics models. HYSYS requires minimal input data from the user. The most important input parameters needed for streams are the temperature, pressure and ow rate of the stream.[40] HYSYS offers a variety of utilities that can be attached to process stream and unit operations. The tools interact with the process and provide additional information. The owsheet within the HYSYS simulation environment can be manipulated by the user to estimate desired output. Various HYSYS and UniSim Design applications have been reported, e.g. design and simulation of a reactor for the chlorination of acetone in gaseous phase,[41] a study of thermal coupling between crude distillation and delayed coking units,[42] simulation and optimisation of extractive distillation with water as solvent[43] and assessment of different biodiesel production processes.[44] gPROMS is an advanced process modelling suite for the process industries.[13] It provides advanced custom modelling capabilities within a owsheeting environment. gPROMSs process modelling, process simulation and optimisation capabilities are used to generate accurate predictive information for decision support in product and process innovation, design and operation. This tool was used for modelling and optimisation of: (1) an industrial batch plant,[45] (2) tubular polymerisation reactors,[46] (3) a cogeneration system integrated with a salt re-crystallisation process next term[47] and (4) a high-pressure ethylene polymerisation reactor.[48] In gPROMS the user can optimise complex units within the context of the entire process. The software maintains synchronised graphical and text views, making it
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easy to develop, maintain, quality assure and archive models. It is capable of assessing all phases of the process life cycle, from laboratory experimentation to process and detailed engineering to online operations. gPROMS ModelBuilder is the modelling and solution environment of the gPROMS product family. ModelBuilder is a exible environment in which engineering experts can perform custom modeling, process engineers can generate graphical owsheets, and process operators can run execution-only routines (Fig. 3). gPROMS is based on an equation-oriented modelling system used for building, validating and executing rst principles models within a owsheeting framework. CHEMCAD is a chemical process simulation software that includes libraries of chemical components, thermodynamic methods and unit operations to allow steady-state simulation of continuous chemical processes from laboratory scale to full scale.[11] It has been improved to the high level of delity to allow dynamic analysis of owsheets. It offers operability checkout, proportional integral derivative (PID) loop tuning, operator training, even online process control and soft sensor functionality. Models for non-standard unit operations simulate the behaviour of a process under varying feed rates, product rates, temperatures, pressures and compositions. CHEMCAD has been efciently applied as a pollution prevention simulator[49] and also used to study the implementation of the concepts for hydrogen production processes.[50] The owsheet representing the plant layout is implemented by a graphical interface. Data describing each feed stream and unit operation are entered via pulldown menu options. Automatic error checking should prevent overspecication or missing data entries. The interactive interface permits individual unit operations to be run separately to the complete owsheet for quick what-if studies.[51] CHEMCAD includes additional modules; some of them are (1) CHEMCADTHERM for the design and rating of shell-and-tube heat exchangers (including air coolers), (2) CHEMCADBATCH for simulation of batch distillation processes, and (3) CHEMCAD-REACS for the dynamic simulation of stirred tank reactors. The software package also includes a subroutine, called CONVERT, which translates the process ow diagram generated by the program into a series of drawing exchange format (DXF) les for incorporation into AutoCAD software routines. This can be seen from the work of Jecha et al .[52] PRO/II is another computer simulation system for process engineers in the chemical, petroleum, natural gas, solids processing and polymer industries.[18] It includes a large chemical component library, multiple thermodynamic property prediction methods and advanced and exible unit operation simulation techniques. It can perform mass and energy balance calculations for modelling steady-state processes. Expert systems, extensive input processing and error checking
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Figure 3. Flowsheeting environment (ModelBuilder) with dual graphical and text views.[13] .

This gure is available in colour online at www.apjChemEng.com.

are included to help inexperienced users. PRO/II simulation can be applied in the following elds: (1) process design; (2) alternate plant congurations evaluation; (3) modernise and revamp existing plants; (4) assess, document and comply with environmental regulations; (5) troubleshoot and debottleneck plant processes and (6) monitor, optimise and improve plant yields and protability. A high-pressure distillation simulation[53] serves as an example where the practical operation conditions veried the validity of the simulation by PRO/II.

Tools for general purpose optimisation and process synthesis


A process synthesis problem is usually solved by a mathematical programming (MP) method. Review of recent publications has revealed various failures in modelling process synthesis.[7] An inappropriate mathematical model may result in a non-optimal or even infeasible solution, or may be unsolvable due to its complexity. A mathematical model should be a valid representation of the process taking into account all its signicant features and yet be solvable. The major steps of algorithmic process synthesis are illustrated in Fig. 4. In the classical approach, process optimisation problems are usually formulated as mathematical models, where variables correspond to decisions, e.g. a
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owrate of a stream, the amount of heat provided by high-pressure steam and constraints correspond to the conceptual model of the physical system, e.g. a mass balance. MP aims to nd appropriate values for the variables in such a way that the constraints, involving these variables, are satised, while a specic objective function, also involving these variables, is minimised or maximised. The constraints dene a search space and the objective function is used to determine the most favourable point in this space. The mathematical models are classied according to the variables (continuous or integer) and constraints (linear or non-linear) they use. The major model types are LP, MILP, NLP and MINLP.[5,54,55] GAMS (General Algebraic Modelling System) is a widely used high-level modelling system for MP and optimisation. GAMS is designed for modelling linear, non-linear and mixed-integer optimisation problems. The system is tailored for complex, largescale modelling applications and allows the user to build large maintainable models that can be adapted to new situations.[12] GAMS is especially useful for handling large, complex, one-of-a-kind problems that may require many revisions to establish an accurate model. The user can change the formulation quickly and easily, can specify different models and can convert from linear to non-linear models. GAMS was the rst algebraic modelling language (AML) and is
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Figure 4. Major steps of the conventional algorithmic process synthesis.

formally similar to some programming languages. Models are described in algebraic statements, which are easy to read, both for humans and machines. GAMS is able to formulate models in many different types of problem classes. The same data, variables and equations in different types of models can be used at the same time. GAMS provides a range of different types of solvers for different types of models[12] such as: (1) BARON (Branch-And-Reduce Optimization Navigator) for solving non-convex optimisation problems to global optimality, (2) CPLEX for linear programming (LP), mixed-integer programming (MIP), quadratically constraint programming (QCP) and second-order cone programmes and mixed-integer quadratically constraint programming (MIQCP) based on the CPLEX Callable Library, (3) DICOPT for solving MINLP models and (4) OQNLP for global optimisation of smooth constrained problems with either all continuous variables or a mixture of discrete and continuous variables. Various processes have been modelled using GAMS, e.g. synthesis of: (1) mass exchange networks,[56,57] (2) water networks,[58,59] (3) biogas production[60] and biomass supply network.[61]
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LINDO is another tool for solving linear, integer and quadratic programming problems.[62] It provides an interactive modelling environment to easily build and solve optimisation problems. User can also plug the powerful LINDO optimisation engine into an application that has been created. LINDO has the speed and capacity to solve large-scale linear and integer models. A dynamic-link library (DLL) version of LINDO allows users to seamlessly integrate the LINDO solver into Windows applications written in Visual Basic, C/C++ or any language that supports DLL calls. The latest LINDO version offers a number of enhancements including[63] : (1) signicantly expanded non-linear capabilities, (2) global optimisation tools, (3) improved performance on linear and integer problems and (4) enhanced interfaces to other systems such as MATLAB and Java. The LINDO API is the rst full-featured solver callable library to offer general nonlinear and non-linear/integer capabilities. This unique feature allows developers to incorporate a single general purpose solver into their custom applications. With its linear and integer capabilities, it provides the user with a comprehensive set of routines for formulating, solving and modifying non-linear models. The non-linear license option is required to utilise the non-linear capabilities. The global solver combines a series of range bounding (e.g. interval analysis and convex analysis) and range reduction techniques (e.g. LP and constraint propagation) within a branch-and-bound framework to nd proven global solutions to non-convex non-linear programmes or mixed-integer non-linear programmes. LINGO is yet another optimisation programming tool developed by Lindo System[62] for building and solving LP, NLP, MILP and MINLP optimisation models. Several comprehensive examples of process model solving with LINGO are presented by El-Halwagi.[64] LINDO and LINGO have been actively used in mathematic programming formulation and process synthesis, e.g. synthesis of waste interception and material reuse networks,[65] automated targeting technique for singlecomponent resource conservation networks [66,67] and water integration and network synthesis.[68,69] MATLAB (MATrix LABoratory) is an interpreted language for numerical computation.[70] It allows one to perform numerical calculations and visualise the results without the need for complicated and timeconsuming programming. MATLAB allows (1) users to accurately solve problems, produce graphics easily and produce code efciently and (2) matrix manipulation, plotting of functions and data, implementation of algorithms, creation of user interfaces and interfacing with programmes in other languages. MATLAB has many advantages compared to conventional computer languages for technical problem solving. Among them are:[71] (1) ease of use: programme may be easily written and modied with the built-in integrated development environment and debugged with the MATLAB
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debugger, (2) platform independence: MATLAB is supported on many different computer systems, providing a large measure of platform independence, (3) predened functions: MATLAB comes with an extensive library of predened functions that provide tested and prepackaged solutions to many basic technical tasks. For example, the arithmetic mean, standard deviation, median, etc. and hundreds of other functions are built right into the MATLAB language, (4) device-independent plotting, MATLAB has many integral plotting and imaging commands. The plots and images can be displayed on any graphical output device supported by the computer on which MATLAB is running, (5) graphical user interface that allows to interactively construct a graphical user interface for his or her programme. With this capability, the programmer can design sophisticated data analysis programmes that can be operated by relatively inexperienced users. The built-in routines in MATLAB allow basic function minimisation and maximisation to be performed. When a proper optimisation formulation needs to be compiled and executed, however, it is necessary to apply add-on packages. One very popular add-on is TOMLAB.[72] Its optimisation environment is a powerful platform and modelling language for solving applied optimisation problems in MATLAB. TOMLAB provides a wide range of features, tools and services for performing optimisation analyses. MATLAB has been successfully applied to solve PSE problem, especially in the modelling and simulation parts, e.g. multivariate statistical process control for process fault detection and diagnosis,[73 75] develop an object-oriented framework for modular chemical process simulation with semiconductor processing applications.[76] The major free alternative software to MATLAB are SCILAB[77] and OCTAVE.[78] Both of them provide number-crunching power similar to MATLAB, and they are available for free. SCILAB and OCTAVE are interpreted matrix-based programming languages. They have some similarities with MATLAB: (1) the use of matrices as a fundamental data type; (2) builtin support for complex numbers; (3) powerful builtin math functions and extensive function libraries and (4) extensibility in the form of user-dened functions and modelling languages.

NOVEL TOOLS FOR ENERGY SAVING AND POLLUTION REDUCTION


Graph-based process synthesis
PNS Solution is a software package solving process network synthesis (PNS) based on P-graph approach. The P-graph framework has been introduced by Friedler et al .[79] and consequently further developed for systematic optimal synthesis of industrial processes.[8,80,81]
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This approach has proved to be highly effective in solving industrial-scale problems. Further extensions have been developed, including the simultaneous solution of formerly sequentially solved problems, e.g. simultaneous synthesis of a process and its heat exchanger network[82] and simultaneous synthesis of separation and heat exchanger networks.[83] The aim of the PNS framework was to examine the feasible structures and select the optimum among them. The optimal structure can be assessed in terms of cost, prot, etc. To dene the optimal structure, both structural information (which functional units are connected and how) and sizing information (how much is produced from a given material) are needed. The issues addressed by PNS solutions are: (1) how to represent the building blocks of a process network, (2) what are the solution structures of the problem, (3) what is the maximal structure (which includes all solution structure) and (4) what is the optimal structure. The maximal structure comprises all the combinatorially feasible structures capable of yielding the specied products from the specied raw materials. Certainly, the optimal network or structure is among these feasible structures (Fig. 5). In the composition phase, the nodes are linked, again step-wise and layer by layer, starting from the shallowest end, i.e. nal-product end, of the remaining input structure by assessing if any of the linked nodes violates one or more of the axioms as described in Friedler et al .[79] MSG is performed transparently, as the maximum structure is the input for the solution structure generation (SSG) algorithm. SSG gives all the combinatorially feasible solution structures of a given problem. Often, the number of feasible structures is still too large to use explicit enumeration. Advanced branch-and-bound (ABB) algorithm determines the optimal structure without generating all the solutions. It needs the structural relationships between materials, operating units and some additional information such as the costs of each raw material, xed and proportional cost of operating units and constraints on quantity of materials or capacity of operating units. This method has been implemented in several different process synthesis case studies, e.g. (1) azeotropic distillation system,[84] (2) heat exchanger network,[82] (3) reduction of carbon emission involving fuel cell combined cycles[85] and (4) renewable energy supply chain.[86] S-Graph Studio is a software package used for optimal scheduling for batch processes application.[17] It supports the denition of a scheduling problem with graphical tools. It has a modular architecture that allows different solvers to be used. S-Graph Studio uses the industry standard le format BatchML dened by the ISA-88 standard of the World Batch Forum. BatchML is the industry standard in information exchange between industry sites and plants; for other purposes, Excel input and output le format is also available. Software
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Figure 5. PNS solution: starting state of algorithm maximal structure generation (MSG).

This gure is available in colour online at www.apjChemEng.com.

includes a solver utilising the S-Graph methodology developed at the University of Pannonia.[17] One of the main problems in batch process optimisation is makespan minimisation, identication of shortest time in which the process of a number of batches can be completed using the available resources. S-Graph Studio can dene batch processes: tasks, available equipment units and task completion times (dependent on equipment unit used). With this information, process can be optimised to minimise the makespan. Several industrial case studies have been reported, such as incorporating heat integration in batch scheduling [87] and maximisation of throughput in a multipurpose batch plant.[88] Those results are represented graphically by Gantt chart or by schedule graph and also Excel le for further use. S-Graph Studio addresses (1) representation of a scheduling problem, (2) generating the optimal structure based on unlimited intermediate storage policy and (3) generating the optimal structure based on no intermediate storage policy.

Mixed-integer process synthesis


LogMIP (Logical Mixed-Integer Programming) is a solver for generalised disjunctive programmes (GDP). The problem formulation corresponds to the one proposed by Raman and Grossmann.[89] LogMIP has two main components: (1) a language compiler for the definition of disjunctions and (2) disjunctive programme solvers. Those components are linked to GAMS. Both parts are supersets of GAMS language. LogMIP is not independent of GAMS; it uses the declarations and denitions made into GAMS language
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format for the specications and solution of a disjunctive problem.[90] The problem input for LogMIP can be written in three different forms: hybrid, disjunctive or algebraic form.[91] For the hybrid model, an extension of the logic-based OA algorithm has been presented. The possibility to dene different starting points has been added. All these capabilities make LogMIP an important tool for the solution of non-linear discrete continuous optimisations problems. An important feature is the capability to handle disjunctions.[91] MIPSYN (Mixed-Integer Process SYNthesizer) is a modular computer package for an integrated synthesis of new and innovative reconstruction of existing plants at various levels of complexity ranging from a simple non-linear programming (NLP) plant optimisation to the simultaneous mixed-integer non-linear programming (MINLP) optimisation of heat-integrated and exible plants. It is the successor of the MINLP synthesizer PROSYN.[92,93] As such, it is based on the most advanced modelling and optimisation techniques rooted in disjunctive MINLP.[94] It enables both discrete (selection of process units, their connectivity, ranges of operation) and continuous optimisation (temperatures, ows, pressure, etc.) simultaneously. The package integrates the following methods and related components: (1) GAMS with a variety of different NLP and MILP solvers; (2) different versions of the OA algorithms, including the modied OA/ER algorithm and a new logic-based OA/ER algorithm, which are supervised by MIPSYN command les; (3) a simple simulator is used to provide NLP sub-problems feasible or nearfeasible starting points; (4) a library of process unit and interconnected nodes models, different simultaneous models for heat integration, mass integration and a
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physical property database and (5) a hybrid modelling environment with a link to external FORTRAN routines through procedures for solving the implicit part of synthesis models. The execution of the NLP and MILP steps in OA algorithms is performed through the use of GAMS saving/restart capabilities, which enables the user to execute MIPSYN in automated or interactive modes of operations. Important capabilities like initialisation of NLP sub-problems, calling different NLP and MILP solvers in a sequence with different option les, efcient modelling formulations, different strategies, e.g. multi-level MINLP, a possibility of solving feasibility problems with augmented penalty objective functions, multi-objective optimisation, integer-infeasible path optimisation, multi-period optimisation and exible synthesis in cases of uncertain parameters have been implemented in the synthesizer. Some of them are discussed by Kravanja.[95] MIPSYN can be comprehended and used at different levels of problem abstraction as: (1) an MINLP solver for solving more general problems, (2) process synthesizer for the synthesis of process owsheets and (3) a synthesizer shell for applications in different engineering domains. Several different case studies were performed by MIPSYN. The synthesis was applied to all basic process (sub)-systems, e.g.: (1) heat-integrated reactor networks in overall process schemes, (2) heat-integrated and exible separator networks, (3) heat exchanger networks including comprising different exchanger types (also retrot), (4) mass exchanger networks, (5) heatintegrated overall process schemes using a sustainable multi-objective approach and (6) exible and heatintegrated owsheets together with their HENs with moderate numbers of uncertain parameters (up to 30). It should be noted that using the MIPSYN shell, various case studies and applications were carried out in the area of mechanics[96 98] , ranging from simple NLP optimisations to complex multi-level MINLP syntheses of mechanical structures where topology, material, standard and rounded dimensions were optimised simultaneously. Some of the selected applications of MIPSYN are: (1) study of retrot of heat exchanger networks,[99,100] (2) approximate stochastic synthesis of exible chemical processes,[101] (3) synthesis of reactor networks in overall process schemes based on a concept of time-dependent economic regions[102] and (4) translation of variables and implementation of efcient logic-based techniques.[94] Grossmann Research Group[103] introduced some interactive models for MILP applications, for example, (1) SYNHEAT, a programme for optimising heat exchanger networks; (2) WATER, a programme for optimal design of distributed wastewater treatment networks and (3) BATCHMPC, an MILP model for multiproduct batch plants mixed product campaigns.
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Integrated design of chemical processes


ICAS[104,105] is an integrated computer-aided system consisting of a number of toolboxes. It combines computer-aided tools for modelling, simulation (including property prediction), synthesis/design, control and analysis into a single integrated system. The following toolboxes are available in ICAS 12.0: CAPEC Database ProPred (pure component property estimation), TML (mixture property estimation and model library), ProCAMD (computer-aided molecular design), PDS (process design studio for distillation process synthesis/design), BRIC (batch operation modelling and simulation), MoT (modelling toolbox) MoralesRodr guez et al .,[106] ModDev (tool for model generation), ICAS-Dynsim (dynamic simulation engine), ICAS-SIM (steady-state simulation engine), ICASUtility (various types of phase diagrams) and SoluCalc (solubility calculations of organic solids). A number of EXCEL-based software using ICAS tools have also been developed: ICAS-PAT,[107] SustainPro, VPPDLab, PC-SAFT and CAPEC-DB-Manager. During problem solving, the user may move from one toolbox to another to solve problems requiring more than one tool. ICAS has been applied to several integrated design chemical processes: copolymerisation process,[108] vegetable oil processes[109] and sustainable design and analysis of bioethanol production.[110]

Ecological evaluation
SPIonExcel introduced by Sandholzer et al .[111,112] is a software tool that can be used to easily and quickly calculate the ecological footprint and the sustainable process index (SPI)[113] caused by a process. To ensure easy implementation, it is programmed as a Microsoft Excel Macro and for wide distribution, it is made available on the Internet. The SPI developed by Narodoslawsky and Krotscheck[113] is based on the assumption that a sustainable economy builds only on solar exergy. Surface area is needed for the conversion of exergy into products and services. Surface area is a limited resource in a sustainable economy because the Earth has a nite surface. Area is the underlying dimension of the SPI. The more area a process needs to deliver a service, the more it costs from the sustainable point of view.[114] SPIonExcel calculates the ecological footprint and the SPI of a product or service through the input that characterises the process given by an eco-inventory.[112] The eco-inventories used for the calculation of the overall footprint contain engineering mass and energy ows of processes in terms of input and output ows. Two different classes of inputs, impacts and intermediates can be dened. Impacts are basic mass or energy ows that cannot be broken down any further into different speciable ows. An intermediate is a ow derived from
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and/or going to another process. This includes processes like electricity generation, transportation or waste ows to treatment plants and also products going to nal consumption. Intermediates are produced via processes using themselves mass and energy ows. Their ecological pressure can be traced back to these ows, which in themselves can be either impacts or other intermediates. The SPI approached has been used to evaluate environmental performance in (1) integrated bioenergy systems,[115] , (2) energy production systems[116] and (3) water integration systems.[95]

Reliability, availability and maintenance optimisation


The signicance of waste management systems in recent years increased due to the growing problems of waste management chains affecting the daily lives of millions of people and the impact on the environment. Several promising approaches appeared in the past few years. One of them is the waste management system modelling using reliability, availability, maintenance and safety (RAMS) software. From the early days of ICI plc-based studies,[117] this approach has been considerably developed using the programmes made in the other elds such as aeronautics and astronautics. It was recently analysed and evaluated thoroughly by the author and his colleagues.[118 120] RAMS can be assessed by implementing effective software tools generating adequate models. They also provide results visualisation via a tabular and/or graphical representation. Various software tools have been selected and tested and a brief overview drawn. It has been a wide selection; however, most of the information available has been driven by marketing and sales features. This work focuses on the main features of several promising complex reliability packages and its target is a balanced assessment of their main features. Although there is a wide variety of software on the market, for optimisation problems dealing with large amounts of data, it is recommended to use a complex reliability software package. One of the most important reliability software packages is the Relex Reliability Studio.[121] The modules of the package become clear by starting the programme when it offers its modules to select in a modal window. These modules are event tree, fault tree, FMEA, failure reporting analysis and corrective action system (FRACAS), human factors, life cycle cost, maintainability, markov, phase diagrams, reliability prediction, RBDOpSim and Weibull. Each of them can be used separately or simultaneously (a common feature of the similar tools). The programme supports various static gate types (AND, OR, voting, XOR, NAND, NOR, NOT, Inhibit, Transfer, Remarks, Pass-through) as well as dynamic ones (Priority AND, Functional dependency,
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Sequence enforcing, Spare). Basic, Spare, House, Undeveloped and Conditional event types can be used. Reliability Studio offers various calculation methods for unreliability, unavailability, frequency of failures, number of failures, cut sets and importance measures. Fault trees can be represented in either tabular or graphical view. There are many opportunities for the output, including graphical diagram, event importance, minimal cut sets, unreliability/reliability vs time, unavailability/availability vs time, gate/event results and failure frequency vs time. A very useful feature is the data linkage between event trees, fault trees, FMEA and reliability prediction. ITEM Toolkit[122] is an integrated reliability analysis and safety software tool. It consists of predictive and analytical modules including (1) reliability prediction; (2) failure mode, effects and criticality analysis (FMECA); (3) reliability block diagram (RBD); (4) fault tree analysis (FTA); (5) event tree analysis (ETA); (6) Markov analysis; (7) maintainability and (8) spares scaling and ranging. ITEM Toolkit is especially suitable for comprehensive RAMS analysis of electrical as well as mechanical components of systems. It is an integrated package for scalable analysis.

Decision-making tools for waste to energy


W2E (Waste-to-Energy) software is a supporting tool for technological process simulation.[123] It has been developed in Java and provides user-friendly environment and intuitive operating. Principle of modelling and simulation is the same as in other similar systems. It creates a owsheet, setting data and running simulation. W2E uses sequential-modular approach for computations. The main features are: (1) setting input data is very comfortable because almost everything may be set in side panel in the main window; no extra windows are needed, (2) checking computed values (temperature, enthalpy and composition) is very easy due to the watching tables. They are displayed on the right in the owsheet. The user may choose which parameter, stream or block is to be displayed and (3) easy extension of new blocks and streams is possible. Source code is designed so that their addition consists of few steps and no advanced programming skills are needed. W2E also provides simulation of processes with cycle loops and supports export of data to Excel worksheet. Developing of W2E is still in progress, so new functions will be added from time to time.

Integration of renewable energy into various energy systems


The lead time for the development of a new energy technology, from the initial idea to the commercial
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Figure 6. Methodology used in EMINENT tool.[125] .

application, can take many years. The reduction of this lead time has been the main objective of the EC DGTREN, who have funded two related projects, EMINENT and EMINENT2 Early Market Introduction of New Energy Technologies.[124 126] The projects included the production of a software tool and an integrated database of new technologies and sectoral energy supplies and demands. It has the capability to analyse the potential impact of new and underdeveloped energy technologies in different sectors emerging from different countries. It has been used to perform case studies that have been used to illustrate the new technologies. EMINENT tool evaluates the market potential of energy-related ESTs in various energy supply chains, and their performance in terms of (1) CO2 emissions, (2) costs of energy supply, (3) use of primary fossil energy and (4) different subsectors of society. The EMINENT tool uses two databases: (1) national energy infrastructures, which contains information regarding the number of consumers per sector, type of demand, typical quality of the energy required and the consumption and installed capacity per end-user and (2) ESTs and other already commercial technologies, which include key information on new energy technologies currently under development, and proven energy technologies available and in use. As the availability, price and geographical conditions of primary energy resources differ signicantly worldwide, there is a requirement to evaluate
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the impact of ESTs within a national energy supply system[125] (Fig. 6). The software tool consists of integrated resource manager, demand manager, EST manager and databases on resources, demand and the analysis tool. There are other computer tools available to be used to analyse the integration of renewable energy. Connolly et al .[127] presented a comprehensive review of 37 software tools. Table 1, adapted from their overview, shows the main features of each software tool. The links for those tools are given in the list of references.

FUTURE TRENDS FOR PROCESS SOFTWARE TOOLS


They have been many future trends that are difcult to be closely forecasted. Previous review papers in this eld serve as a proof for this statement. Some features that have been considered very strong players some time ago as, for example, expert systems or neural networks, failed to deliver in the forecasted scale. On the other hand, the inuence of the stormy entrance of the internet and networking has been undervalued. They are several directions that can be considered as potentially promising for the future: Further acceleration of the development of computer hardware will make approachable more sophisticated
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Table 1. Software tools for analysing the integration of renewable energy into various energy systems.

Tools AEOLIUS BALMOREL[129] BCHP Screening Tool[130] COMPOSE[131] E4 cast[132] EMCAS[133] EMINENT[126] EMPS[134] EnergyPLAN[135] energyPRO[136] ENPEP-BALANCE[137] GTMax[138] H2 RES[139] HOMER[140] HYDROGEMS[141] IKARUS[142] INFORSE[143] 9Invert [144] LEAP[145] MARKAL/TIMES[146] MESAP PlaNet[147] MESSAGE[148] MiniCAM[149] NEMS[150] ORCED[151] PERSEUS[128] PRIMES[152] ProdRisk[153] RAMSES[154] RETScreen[155] SimREN[156] SIVAEL[157] STREAM[158] TRNSYS16[159] UniSyD3.0[160] WASP[161] WILMAR Planning Tool[162]
Adapted after Connolly et al .[127] .
[128]

Typical application/main task Power-plant dispatch simulation tool Open source electricity and district heating tool Assesses CHP in buildings Techno-economic single-project assessments Tool for energy projection, production, and trade Creates techno-economic models of the electricity sector Early stage technologies assessment Electricity systems with thermal/hydro generators User-friendly analysis of national energy systems Techno-economic single-project assessments Market-based energy-system tool Simulates electricity generation and ows Energy balancing models for island energy systems Techno-economic optimisation for stand-alone systems Renewable and H2 stand-alone systems Bottom-up cost-optimisation tool for national systems Energy balancing models for national energy systems Simulates promotion schemes for renewable energy User-friendly analysis for national energy systems Energy economic tools for national energy systems Linear network models of national energy systems National or global energy systems in medium/long term Simulates long-term, large-scale global changes Simulates the US energy market Simulates regional electricity dispatch Family of energy and material ow tools A market equilibrium tool for energy supply and demand Optimises operation of hydro power Simulates the electricity and district heating sector Renewable analysis for electricity/heat in any size system Bottom-up supply and demand for national energy systems Electricity and district heating sector tool Overview of national energy systems to create scenarios Modular structured models for community energy systems National energy-systems scenario tool Identies the least-cost expansion of power plants Increasing wind in national energy systems

Availability Commercial Free to download Free to download Free to download Commercial Commercial After registration Commercial Free to download Commercial Free to download Commercial Internal use only Free to download Free for TRNSYS users Earlier versions are free Free to non-governmental organisations Free to download Free for developing countries and students Commercial Commercial Free/simulators be purchased Free to download Free/simulators be purchased Free to download Sold to large European utilities Projects completed for a fee Commercial Projects completed for a fee Free to download Projects completed for a fee Free to download Free to download TRNSYS16, commercial Contact jleaver@unitec.ac.nz Free to IAEA member states Commercial

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techniques, similar to the present computational uid dynamics (CFD). The development of integrated systems for bridging different elds, applications and stages of design and implementation, which will link various software tools and supporting databases, installed on a single or multiple computer platforms or even over the internet. Real-time collaboration of software providers and users using internet networking. Further development of dynamic and control simulators and further development of online optimisation systems and applications. Further extension of tools to different applications, e.g. more steps in the direction of simulation tools for solid materials. Further development of existing and introduction of new faster and more efcient solution methods, e.g. further advances towards global optimisation, LCAintegrated multi-objective optimisation and synthesis, etc.

is to use the widely offered demonstration and testing versions to form a balanced personal opinion. However, this consumes time and money as well. For these reasons, the overviews and the papers presenting applications of different case studies are valuable sources of information. The presented paper has been an attempt in this direction capitalising on the long-term experience gained by university and further professional development teaching and especially consulting and solving case studies under the support of various software tools.

Acknowledgements
The nancial supports from the EC project Marie Curie Chair (EXC) MEXC-CT-2003-042618 Integrated Waste to Energy Management to Prevent Global Warming INEMAGLOW is gratefully acknowledged. The work has been done as a part of Collaborative PhD study at University of Maribor and University of Pannonia supported by Bilateral SI-HU Project TET SI-11/2008 Process systems engineering and sustainable development.

Those have been just several potential directions and just the near future will show to which extent this has been correct or not.

CONCLUSIONS
The reviewed eld has been developing very fast together with the continuously accelerating development of the IT. They have been generally several major groups of software tool developers: 1. Universities and academic institutions, which always have been at the forefront of the development. However, in many cases, their attempts have not been sustained and nished only with the completion of a PhD or a cluster on PhD thesis. 2. Small high-tech companies catching promising directions of the development and delivering fast advanced software tools, however, mostly related to a specic project or a cluster of projects. 3. Major market players software companies such as GAMS Corporation, ASPENTECH and similar. They accumulated sufcient market and size of sales to support an infrastructure for the continuous development and marketing. In most directions, they merged or took over small players and are dominating the market. However, even their position is not easy as they need to carry on at minimum the similar and preferably growing rate. On the other side, a position of a user is not easy as she or he is bombarded by publicity materials and approached by sales persons who are demonstrating just advantages of their products. The only advisable policy
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