Chemical Engineering Process Simulation

Chemical Engineering Process Simulation

Dominic Chwan Yee Foo

Nishanth Chemmangattuvalappil

Denny K.S. Ng

Rafil Elyas

Cheng-Liang Chen

René D. Elms

Hao-Yeh Lee

I-Lung Chien

Siewhui Chong

Chien Hwa Chong

Table of Contents

Cover image

Title page

Copyright

List of Contributors

How to Use This Book

Part 1. Basics of Process Simulation

Chapter 1. Introduction to Process Simulation

1.1. Process Design and Simulation

1.2. Historical Perspective for Process Simulation

1.3. Basic Architectures for Commercial Software

1.4. Basic Algorithms for Process Simulation

1.5. Incorporation of Process Synthesis Model and Sequential Modular Approach

1.6. Ten Good Habits for Process Simulation

Chapter 2. Registration of New Components

2.1. Registration of Hypothetical Components

2.2. Registration of Crude Oil

Chapter 3. Physical Property Estimation for Process Simulation

3.1. Chemical Engineering Processes

3.2. Thermodynamic Processes

3.3. Equations of State

3.4. Liquid Volumes

3.5. Viscosity and Other Properties

3.6. Phase Equilibria

3.7. Flash Calculations

3.8. Phase Diagrams

3.9. Conclusions

Exercises

Chapter 4. Simulation of Recycle Streams

4.1. Types of Recycle Streams

4.2. Tips in Handling Recycle Streams

4.3. Recycle Convergence and Acceleration Techniques

Exercises

Part 2. UniSim Design

Chapter 5. Basics of Process Simulation With UniSim Design

5.1. Example on n-Octane Production

5.2. Stage 1: Basic Simulation Setup

5.3. Stage 2: Modeling of Reactor

5.4. Stage 3: Modeling of Separation Unit

5.5. Stage 4: Modeling of Recycle System

5.6. Conclusions

Exercises

Chapter 6. Modeling of a Dew Point Control Unit With UniSim Design

6.1. Introduction

6.2. Preliminary Analysis

6.3. Conceptual Design for Dew Point Control Unit

6.4. Conceptual Design of Propane Refrigeration System

6.5. Conclusions

Exercises

Part 3. PRO/II

Chapter 7. Basics of Process Simulation With SimSci PRO/II

7.1. Example on n-Octane Production

7.2. Stage 1: Basic Simulation Setup

7.3. Stage 2: Modeling of Reactor

7.4. Stage 3: Modeling of Separation Units

7.5. Stage 4: Modeling of Recycle Systems

7.6. Conclusion

Exercises

Chapter 8. Modeling for Biomaterial Drying, Extraction, and Purification Technologies

8.1. Introduction

8.2. Basic Simulation Setup

8.3. Modeling of Drying Technology

8.4. Modeling of a Conventional Solvent Extractor

8.5. Conclusions

Acknowledgment

Exercise

Part 4. ProMax

Chapter 9. Basics of Process Simulation With ProMax

9.1. Introduction

9.2. Setting the Environment

9.3. Creating and Adding the Reaction Set

9.4. Flowsheeting and Specification of Blocks and Streams

9.5. Determination of a Recycle Block Guess and Closing of the Recycle Loop

9.6. Viewing Results

9.7. Conclusion

Exercises

Chapter 10. Modeling of Sour Gas Sweetening With MDEA

10.1. Introduction

10.2. Process Simulation

10.3. Setting the Environment

10.4. Adding Blocks to the Flowsheet

10.5. Addition and Connection of Process and Energy Streams

10.6. Specification of Blocks and Streams

10.7. Viewing Results

Part 5. aspenONE Engineering

Chapter 11. Basics of Process Simulation With Aspen HYSYS

11.1. Example on n-Octane Production

Chapter 12. Process Simulation for VCM Production

12.1. Introduction

12.2. Process Simulation

12.3. Conclusion

Exercises

Chapter 13. Process Simulation and Design of Acrylic Acid Production

13.1. Introduction

13.2. Process Overview

13.3. Effect of Important Design Variables and Examples of Optimization Works

13.4. Further Comments on Aspen Plus Simulation

13.5. Conclusions

Exercises

Appendix A: Cost Equations of Two Exercises

Chapter 14. Design and Simulation of Reactive Distillation Processes

14.1. Introduction

14.2. Methyl Acetate Reactive Distillation Process

14.3. Butyl Acetate Reactive Distillation Process

14.4. Isopropyl Acetate Reactive Distillation With Thermally Coupled Configuration

14.5. Conclusion

Exercises

Appendix: Fortran File Setting for Reactive Distillation

Chapter 15. Design of Azeotropic Distillation Systems

15.1. Introduction

15.2. Azeotropic Separation Without Entrainer

15.3. Azeotropic Separation Method by Adding Entrainer

15.4. Aspen Plus Simulations of Two Industrial Examples

15.5. Further Energy Savings via Heat-Integration

15.6. Conclusions

Exercises

Chapter 16. Simulation and Analysis of Heat Exchanger Networks With Aspen Energy Analyzer

16.1. Introduction

16.2. Synthesis of Heat Exchanger Networks

16.3. Aspen Energy Analyzer for Analysis and Design of Heat Recovery Systems

Exercise

Chapter 17. Simulation and Analysis of Steam Power Plants With Aspen Utility Planner

17.1. Introduction

17.2. Introduction of Aspen Utility Planner

17.3. Example—Simulation of a Simple Steam Power Plant

Exercise

Index

Copyright

Elsevier

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List of Contributors

Zi Jie Ai,     National Taiwan University, Taipei, Taiwan

Joanne W.R. Chan,     Taylor's University, Subang Jaya, Malaysia

Nishanth Chemmangattuvalappil,     University of Nottingham Malaysia Campus, Semenyih, Malaysia

Cheng-Liang Chen,     National Taiwan University, Taipei, Taiwan, ROC

I-Lung Chien,     National Taiwan University, Taipei, Taiwan

Chien Hwa Chong,     Taylor's University, Subang Jaya, Malaysia

Siewhui Chong,     University of Nottingham Malaysia Campus, Semenyih, Malaysia

René D. Elms,     Texas A&M University, College Station, TX, United States

Rafil Elyas,     East One-Zero-One Sdn Bhd, Shah Alam, Malaysia

Dominic C.Y. Foo,     University of Nottingham Malaysia Campus, Semenyih, Malaysia

Tyng-Lih Hsiao,     National Taiwan University of Science and Technology, Taipei, Taiwan

Denny K.S. Ng,     University of Nottingham Malaysia Campus, Semenyih, Malaysia

Hao-Yeh Lee,     National Taiwan University of Science and Technology, Taipei, Taiwan

Zhi Hong Li,     East One-Zero-One Sdn Bhd, Shah Alam, Malaysia

Wei-Jyun Wang,     National Taiwan University, Taipei, Taiwan, ROC

Bor-Yih Yu,     National Taiwan University, Taipei, Taiwan

How to Use This Book

This book presents some of the most popular commercial steady-state process simulation software packages in the market. We believe that this will be a good self-learning guide for students and working professionals in learning process simulation software, as well as for university instructors who are conducting lectures on process simulation. Even though the chapters are interconnected, they are mostly written independently; this allows readers to read each chapter without having to read the preceding chapters. Note, however, that the four chapters in Part 1 of the book serve as an important guide on the various basic principles behind all commercial simulation software packages, e.g., physical properties estimation (thermodynamic models), new component registration, recycle stream simulation. Readers are encouraged to read these chapters before proceeding to other parts of the book (see Fig. 1). This is particularly important for a novice in process simulation.

Parts 2–5 of the book cover four different families of commercial software in the market, i.e., UniSim Design, PRO/II, ProMax, and aspenONE Engineering. Each of these software packages has an introductory chapter (with step-by-step guide) to allow new users in mastering the usage of the software, before going into advanced topics. Table 1 shows the level of difficulties for all chapters in the book, in which the readers may refer to in selecting the topic for reading.

Apart from basic simulation knowledge and the use of simulation tools in designing various processes (gas sweetening, acrylic acid production, etc.), several advanced topics on process synthesis and design are also included in this book. These advanced topics on reactive and azeotropic distillation systems, heat exchanger network, and utility planning are found in Part 5 of the book.

Figure 1  Suggested flow in reading this book.

To assist readers in better understanding the chapters, process simulation files are made available on author support website, which is found in the following URL: https://www.elsevier.com/books-and-journals/book-companion/9780128037829. For university instructors, the solution for various exercises in each chapter is also made available in the password-protected author support website, in which permission to access will be granted to university instructors who adopt the book for their lecture.

It is hope that this book will serve as a useful guide for a good learning experience in process simulation knowledge. Have fun in your simulation exercises!

Table 1

Level of Difficulty for Each Chapters

Dominic C.Y. Foo

April 2017

Part 1

Basics of Process Simulation

Outline

Chapter 1. Introduction to Process Simulation

Chapter 2. Registration of New Components

Chapter 3. Physical Property Estimation for Process Simulation

Chapter 4. Simulation of Recycle Streams

Chapter 1

Introduction to Process Simulation

Dominic C.Y. Foo¹, and Rafil Elyas²     ¹University of Nottingham Malaysia Campus, Semenyih, Malaysia     ²East One-Zero-One Sdn Bhd, Shah Alam, Malaysia

Abstract

Process simulation is the representation of a chemical process by a mathematical model, which is then solved to obtain information about the performance of the chemical process (Motard et al., 1975). It is also known as process flowsheeting. Westerberg (1979) also defined flowsheeting as the use of computer aids to perform steady-state heat and mass balancing, sizing, and costing calculations for a chemical process. In this chapter, some basic information about simulation will be presented. This includes the historical developments, basic architectures, and solving algorithms. Besides, 10 good habits of process simulation are also provided at the end of the chapter, so to guide readers in nurturing some good practices in using process simulation software.

Keywords

Onion model; Process design; Process flowsheeting; Process synthesis; Simulation software; Simulation steps

Process simulation is the representation of a chemical process by a mathematical model, which is then solved to obtain information about the performance of the chemical process (Motard et al., 1975). It is also known as process flowsheeting. Westerberg et al. (1979) also defined flowsheeting as the use of computer aids to perform steady-state heat and mass balancing, sizing, and costing calculations for a chemical process. In this chapter, some basic information about simulation will be presented. This includes the historical developments, basic architectures, and solving algorithms. Besides, 10 good habits of process simulation are also provided at the end of the chapter, so to guide readers in nurturing some good practices in using process simulation software.

1.1. Process Design and Simulation

Many regard process simulation being equivalent to process design, which is indeed a misleading understanding. In fact, process simulation and process synthesis are two important and interrelated elements in chemical process design, which may be used to achieve optimum process design. The aim for process simulation is to predict how a defined process would actually behave under a given set of operating conditions. In other words, we aim to predict the outputs of the process when the process flowsheet and its inputs are given (Fig. 1.1). In the modern days, commercial process simulation software packages are often used for such exercises.

On the other hand, when an unknown process flowsheet is to be created for given process input and output streams, this entails the exercise on process synthesis (Fig. 1.2). Process synthesis has been an active area of research in the past five decades, with some significant achievements in specific applications, e.g., heat recovery system, material recovery system, and reaction network (El-Halwagi and Foo, 2014). Process synthesis and process simulation supplement each other well. In most cases, once a process flowsheet is synthesized, its detailed characteristics (e.g., temperature, pressure, and flowrates) may be predicted using various process simulation tools, to develop into an optimum flowsheet.

Figure 1.1  A process analysis problem ( El-Halwagi, 2006 ; Foo, 2012 ).

Figure 1.2  A process synthesis problem ( El-Halwagi, 2006 ; Foo, 2012 ).

Within process synthesis, one of the important models to guide flowsheet synthesis is the onion model first reported in Linnhoff et al. (1982). As shown in Fig. 1.3, process design exercise begins from the core of the process and moves outward. In the center of the onion, the reactor system is first designed. The reactor design influences the separation and recycle structures at the second layer of the onion. Next, the reactor and separator structures dictate the overall heating and cooling requirement of the process. Hence, the heat recovery system is designed next, in the third layer. A utility system at the fourth layer is next designed, to provide additional heating and cooling requirements, which cannot be satisfied through heat recovery system. At the final layer, the waste treatment system is designed to handle various emissions/effluents from the process, prior to final environmental discharge.

In a later section of this chapter, the onion model will be used to guide the simulation of the integrated flowsheet of chemical processes.

Figure 1.3  The onion model.

1.2. Historical Perspective for Process Simulation

The history of commercial process simulation software was dated in the 1960s. The first generic process simulation software known as PROCESS was launched by Simulation Science based at Los Angeles (US) in 1966, for the simulation of distillation columns (Dimian et al., 2014). This software evolved into PRO/II and is marketed by Schneider Electric in recent years (Schneider Electric, 2017). Another commercial software for gas and oil applications, known as DESIGN, was launched in 1969 by ChemShare Corporation based at Houston (US) (Dimian et al., 2014). This software is marketed as DESIGN II for Windows by WinSim Inc. since 1995 (WinSim, 2017).

Stepping into the 1970s, which was generally known as the golden age of scientific computing, several important historical milestones mark the active developments of process simulation tools. First, FORTRAN programming language became the de facto standard among scientists and engineers (Evans et al., 1977). Two important books on process simulation (Crowe et al., 1971; Westerberg et al., 1979) described some important developments in the 1970s. Of particularly important is the formal introduction of sequential modular (SM) approach by Westerberg et al. (1979), which is commonly utilized in most software. Next, the first oil crisis in 1973 simulated the development of simulation tools that can be used for solid handling, i.e., power generation with coal. Following this was the important ASPEN (Advanced System for Process ENgineering) project at Massachusetts Institute of Technology (MIT) between years 1976 and 1979, sponsored by the US Department of Energy (Evans et al., 1979, Gallier et al., 1980). Aspen Technology Inc. (AspenTech) was then formed in 1981 to commercialize the technology, with Aspen Plus software being released in 1982 (AspenTech, 2017). Another important achievement in 1970s is the development of software based on equation-oriented (EO) approach. Important EO-based software includes SPEEDUP developed at Imperial College, London (UK) (Hernandez and Sargent, 1979; Perkins et al., 1982), which was later succeeded by gPROMS (PSE, 2017). Note that in the 1970s, simulation was mainly executed on fast but expensive mainframe systems, where user was connected via a remote terminal.

With the arrival of personal computer (PC) in the 1980s, several other important software packages such as ChemCAD (developed by ChemStations) and HYSYS (originally by Hyprotech) were launched. These software packages no longer operate on the mainframe systems but are PC based. Late 1980s also saw the needs of developing simulation software for biochemical processes (Petrides et al., 1989). This leads to the introduction of BioPro Designer (Petrides, 1994), which later evolved into SuperPro Designer marketed by Intelligen Inc. in the 1990s (Intelligen, 2017). It is worth mentioning that up to the 1980s, most basic developments of process simulation architectural are quite established, with review papers outlining their state-of-the-art techniques (Rosen, 1980; Evans, 1981).

In the 1990s, with the dominant of Microsoft Windows, most software packages were migrated from their previous Macintosh version into the more attractive graphical user interface (GUI). Another important milestone happened in the early 21st century. In 2002, Hyprotech was acquired by AspenTech, which resulted with the ownership of HYSYS software. However, the US Federal Trade Commission judged that acquisition of Hyprotech was anticompetitive and ruled AspenTech to divest its software to the approved buyer—Honeywell (Federal Trade Commission, 2003). This later leads to the introduction of UniSim Design (Honeywell, 2017), which shares the same GUI as HYSYS (of Hyprotech), while AspenTech continues to market its Aspen HYSYS software (with different GUI in year 2016).

Some of the commonly used process simulation software packages are listed in Table 1.1.

1.3. Basic Architectures for Commercial Software

Fig. 1.4 shows the basic structure of a process simulation software and sequential steps in performing the simulation task (Turton et al., 2013). As shown at the upper side of the figure, a typical commercial simulation software includes the following components, i.e., component database, thermodynamic model database, flowsheet builder, unit operation model database, and flowsheet solver. Note that some other elements, e.g., subflowsheet, financial analysis tools, and engineering units option, are software dependent and hence are excluded in this figure.

Table 1.1

Commercial Process Simulation Software

Figure 1.4  Basic structure of a commercial simulation software and sequence in solving a simulation model adapted from Turton et al., 2013.

The bottom side of Fig. 1.4 presents a list of sequential steps in solving a simulation problem. In step 1, the basic information for a simulation problem is first provided. This includes chemical components and thermodynamic model selection, which can be done easily through their associated databases of the software. Note that it is advisable to select all components needed for the flowsheet, even though some components will only be used at the later part of the flowsheet. The selection of thermodynamic model is a crucial step, as different thermodynamic models will lead to very different mass and energy balances for some processes. Next in step 2, the process flowsheet is constructed using the flowsheet builder. This involves the selection of appropriate unit operation models (from the unit model database) and the connections among them with the process streams (some software may need to have energy streams connected too). In step 3, specifications are to be provided for the unit models as well as important inlet streams (e.g., flowrate, temperature, pressure) to execute the simulation. Note that in all modern simulation software, users may choose to display the simulation results in various forms. Finally, it is important to cross-check the simulation results, either through some empirical model, mass, and energy balances or through reported plant/experimental data. Doing so will increase the confident level of the simulation model.

1.4. Basic Algorithms for Process Simulation

Two main classical techniques used in solving process simulation models are SM and EO approaches. Most commercial simulation software packages in the market, e.g., Aspen Plus, ChemCAD, and PRO/II, are using SM approach and hence will be discussed more in-depth in the following sections.

1.4.1. Sequential Modular Approach

The term sequential modular was formally introduced in late 1970s (although commercial software packages were found in the market prior to that) by Westerberg et al. (1979). The concept of SM may be explained using Fig. 1.5. Each of the unit modules contains some algorithms that are utilized to solve a set of process models, provided that the inlet stream information and unit specifications are given. Once a module is solved to convergence, it will generate the results for the outlet stream(s). The latter is then connected as a feed stream for the following unit module, which is then solved for convergence (Turton et al., 2013). The same process is repeated until all process units in the flowsheet are solved and converged. Note that certain unit modules may require iterative solution algorithm to achieve convergence; the overall process is, however, sequential in nature, i.e., no iteration is required (Turton et al., 2013).

For process flowsheet that contains recycle stream(s), tear stream strategy is commonly used with SM approach to converge the recycle stream. As shown in Fig. 1.6A, the flowsheet consists of six operations, i.e., units A–F and a recycle stream that connects units C and F. If SM approach in Fig. 1.5 is adopted for the simulation exercise, one will start to simulate and converge unit A. This is followed by unit B and then unit C. However, because of the existence of the recycle stream, unit C can only be simulated once the recycle stream contains the necessary properties (e.g., pressure, temperature, and flowrates) after unit F is converged. However, unit F cannot be simulated without first converging unit C. In other words, the convergence of units C and F involves iterative steps.

Figure 1.5  Concept of sequential modular approach ( Turton et al., 2013 ).

Figure 1.6  (A) A process consists of a recycle stream; (B) concept of tear stream ( Turton et al., 2013 ).

To cater the iterative procedure, a tear-stream strategy is used. As shown in Fig. 1.6A, the recycle stream is virtually torn into two parts—r1 (inlet for unit C) and r2 (outlet from unit F). Some estimated data (e.g., temperature, pressure, and flowrate) are provided for r1 to simulate unit C. Once unit C is converged, simulation then proceeds to unit D, E, and finally unit F. Once unit F is converged, the simulated results from outlet stream r2 are then compared to those estimated data given to r1 earlier on. If their values agree to the specified convergence tolerance (typically given in terms of percentage difference), the simulation is converged, or else the simulated results from r2 will substitute the estimated data in r1 and the iterative procedure is carried on¹.

The main advantage of SM is that it is intuitive and easy to understand. It allows the interactions of users as the model develops. However, large problems (with many recycle streams) may be difficult to converge.

1.4.2. Equation-Oriented Approach

In EO approach, a set of equations are solved simultaneously for a simulation problem. For instance, for a problem with n design variables, p equality constraints, and q inequality constraints, the problem is formulated as follows (Smith, 2016):

Solve hi (x1, x2, x3, …, xn)  =  0 (i  =  1, …, p) (1.1)

subject to gj (x1, x2, x3, …, xn)  ≤  0 (i  =  1, …, q) (1.2)

The main advantage of EO approach is its ability to be formulated as an optimization problem. However, complex EO problems are difficult to solve and diagnose. It is also not as robust as SM approach (Smith, 2016). Hence, it has not been favored among commercial simulation software in the past few decades, until recent years where it is embedded in solving complex models in SM-based software.

1.5. Incorporation of Process Synthesis Model and Sequential Modular Approach

In simulating an integrated flowsheet, when many units are involved, it is always good to break down the complex flowsheet into small systems that are manageable. A useful way of doing so is to make use of the onion model to guide the simulation tasks (Foo et al., 2005). As discussed in Section 1.1, a chemical process is designed from the core of the onion and moves outward. Typically, at each of the layer, decision is made by the designer after detailed analysis. Hence, SM approach can be incorporated with the onion model in guiding the design process. This is particularly useful in evaluating new process pathways or generating alternatives for new process development (Foo et al., 2005).

Figure 1.7  Process flow diagram for n -octane production (Foo et al., 2005).

An example on the production of n-octane is next demonstrated to illustrate this concept.

Example 1.1: n-Octane Production Example

Fig. 1.7 shows the process flow diagram for the production of n-octane (C8H18) (Foo et al., 2005). The fresh feed stream, containing ethylene (C2H6), i-butane (i-C4H10), and some trace amounts of impurities [i.e., nitrogen and n-butane (n-C4H10)], is preheated before being fed to the reactor, along with the recycle stream. The reactor operates isothermally with a high conversion rate (98%) following the reaction stoichiometry in Eq. (1.3).

2C2H4  +  C4H10  →  C8H18 (1. 3 )

A big portion of n-octane product exits from the reactor bottom stream. The vapor effluent of reactor is then fed into a distillation column, where more n-octane product is recovered as bottom stream; while the unconverted reactant from the distillation top stream is being recycled to the reactor. The recycle stream passes through a compressor where its pressure is adjusted to match with that of the reactor and then exchanges its heat to preheat the fresh feed stream.

Following the concept of the onion model, one shall first simulate the reactor, which is the core of the process (see Fig. 1.3). Once the reactor model is converged, simulation is moved on to the distillation column and next the recycle systems; both of these are located at the second layer of the onion model. This is