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Most Common Pitfalls in Process Simulation

Abstract ID# 302023
Authors: Richard Pelletier and Mike Donahue, Invensys Operations Management
Process simulation is a tricky skill to master. Even with years of experience, a typical user is constantly facing new
problems that they need to address. There are many issues that can lead to unexpected and unnecessary errors
with the use of process simulation tools. Despite what simulation program you are using, many of these issues are
common from one program to another. In this presentation, we will discuss the “Most Common Pitfalls in Process
Simulation“. For each topic, we will discuss various techniques and methods to fix these troublesome problems
and prevent their occurrence.
Topics to be discussed include:

Bad data entry
Simulation defaults
Bad plant data
Thermodynamic method selection
Simulation tolerances and convergence
Recycle identification and handling
Model complexity
Difficult or impossible specifications
Assay pseudo-component development
Assay property blending

These topics are based on decades of experience and feedback from end users to technical support
representatives for process simulators. They often represent the most commonly asked questions or areas that
most users find to be problematic. While the specific examples highlighted in each topic come from SimSci-Esscor
software, the intent of this presentation is to be broad based and should be applicable for both new and
experienced users of process simulation programs. Also, no topic is more or less significant than another. The
numbering of each topic is meant solely for organizational purposes, not for priority or importance.

such as defines in Pro II. Anything you can do to keep focused will help. or family to a minimum or eliminate them all together. http://mars. 5. 3. Make sure that it matches what you intended to enter. Sometimes these incorrect units of measurement are minor mistakes that play no impact on our modeling. and surface changes on Mars. it was found that the use of English units of measurement instead of Metric units of measurement caused the MCO to have an underestimated spacecraft trajectory. Edward Weiler. 2. For example. like radios.jpl. TVs. specifications. and the result was a permanent loss of communication and $328 million. and the checks and balances in our processes to detect the error. communication with the MCO was lost after the MCO passed behind Mars. Use data links. 4. Most often. atmosphere. The problem here was not the error. Be sure to always review any messages. Turn off . As NASA’s associate administrator for space science at the time of the MCO. others (especially error messages) often tell you of a major problem in your simulation. in the units of measurement that you need for data entry. That’s why we lost the spacecraft. 1 – Mars Climate Orbiter Official Website. To ensure that errors like this do not occur. More often than not however. Try to keep side conversations with co-workers. etc. “People sometimes make errors.#1: Bad Data Entry Bad data entry is the easiest mistake to make when doing process simulation. Minimize distractions: Try not to perform tasks like data entry without staying focused. Close out of other windows. and/or errors the program gives you. Don’t ignore warning messages: While most warning messages are often there just to keep you informed in case it is something that you should be worried about. Import data from a data historian. Keep everything in an organized manner so you can go through everything easily and double check as you go. in the specification below. a mistake in units of measure can be a major problem. friends. we are incorrectly dividing a mass flowrate by a molar flowrate. When investigated. Organize your work: Have all of your information ready for entry. it was the failure of NASA’s systems engineering. etc to ensure that the proper data is being entered into the data entry field at all times. like web browsers or other pieces of work you were working on.” Here are some ways that you can help ensure proper data entry in your process simulation files – 1. paying close attention to the units of measurement. once put it. Use “alternate forms” of data input: Copy/paste information from one source to another. Checks and balances: Check the data that you entered after you entered it. warnings. units of measurement are the largest source of errors that occur. we must use many different ways to help us ensure that our data entry is correct. A perfect example of this is the 1 Mars Climate Orbiter (MCO) .nasa. Launched in 1998 by NASA to study the climate.

The problem with defaults is when you didn’t realize a default has had an unwanted affect on your model. Most defaults within simulation programs fall under these categories – 1.#2: Defaults Defaults are methods. Units of measurement: Most programs already have the units of measurement selected for you when you start a new model. . you are usually selected a grouping of defaults on how to calculate all of the various properties in the program. Take the time when you begin working with a new simulation program to learn the defaults for the program and how those defaults will affect the results you will eventually obtain from the program. Convergence Criteria: How the program will converge (tolerances. etc) 2. Because of this. values. recycle handling conditions. Thermodynamic Method Selections: When you select a thermo method. calculation methods for various properties like pressures or flowrates. Characterization Methods: Information like assay processing methods or pipe segmentation data Defaults within simulation programs are designed to make modeling quicker and easier. 3. These defaults will affect the results calculated by your model and every simulation program has them. and conditions that are automatically chosen for you by the program when you begin a new simulation model. There is usually no reason for a user to have to specify every unit of measure for the model or all of the convergence criteria that the program will use for trying to solve the model every single time you begin a new model. If you do not agree with the defaults selected by the program. 4. simulation programs come with defaults already selected to make your life easier. most simulation programs will allow you to change the default to something else.

A simple mass balance around the plant below would show that something does not add up properly! There are programs out there that can help with this data validation and reconciliation. you get a flowrate of 28. After running data reconciliation. but knowing that this is a possibility and checking for this is how you help ensure good plant data instead of bad. you can use your engineering judgment to determine if the data is valid. you get a flowrate of 29. and S3 provide enough information to determine S7 = 59 and S8 = 37.6.3 for S4. In this situation. S1. If you look at just the measurement value. If you perform a mass balance around node C using the measured values for streams S3 and S5. Your unit operation’s process conditions may also be different now than they were when you built the model.1). If you do not have a data reconciliation program to determine the quality of the plant data that you are given. it is up to you to decide. you can connect your model to your data historian to constantly pull up data measurements into your model and then reconcile those measurements to determine when problems arise within your plant and where those problems are most likely occurring. For the most complete evaluation. Four different mass balances providing different flowrate results for S4. we have 3 different flowrates for stream S4. same as the balance around node C. S2. which then allow you to measure S6 = 21. Your feed information may be different. leaks in lines. you obtain a flowrate of 29. . like PRO/II and PIPEPHASE. and S6. What you enter into a simulation program when you initially build a model will not be the same information that is valid in the future. you can manually transfer and use your reconciled plant data as feed information to our other software. if you do reconciliation around all nodes (all streams with MS# shown. For example. especially in the case of assay data which always changes over time. With it. most likely 29. and other issues.3 is correct and this would indicate that the plant data obtained from measurements MS6 and MS4 are incorrect. Because of these changes and inaccuracies over time. in the process below. ROMeo is SimSci-Esscor’s online optimization program. Not only does plant data change over time. you will get 30.9. S5. but measurement information is often very inaccurate. depending on the mass balanced performed. This could be due to faulty or poorly calibrated measurement equipment. Which is correct? As an engineer. sensor failures.3. you always have to validate the information that is entered in your model to ensure that you are obtaining the proper results.#3: Bad Plant Data Plant data changes over time. If you perform an overall mass balance for the process using the measured values given for S1.

Training: Many companies offer training on thermodynamic selection throughout the year in specific courses related to thermo and physical property calculations. When making a decision. Most thermo methods do not contain all of the binary interaction parameters for all components in a process simulator. it treats those components as behaving ideally. Here are some ways to find help when selecting a thermo method – 1. How much of each component do you have? Composition plays a large factor on selecting a thermo method. Any time a thermo method does not have the interaction parameters available for a specific pair of components. Hotline Support: If you are still unsure of which thermo method to select. Normally. even if you have selected a thermo system that most closely matches the type of process you are modeling. Most examples are named after the process that they model. 2. any number of thermodynamic methods are suitable for a given application. which is probably not accurate. using Peng-Robinson instead of Grayson-Streed for your column would result in a higher duty for your column’s condenser and an increased reflux ratio. PRO/II provides a thermo-reset unit operation through the SimSci Addons Unit Operation on the PFD palette. We have a thermo expert on staff with over 30 years of thermodynamic experience who can assist you. Also. More or less of some components could make the difference between one thermo method and another. Manuals: Most software comes with manuals that are installed on your computer when the software is installed. there are several factors that you will want to consider – 1. . For SimSci technical support. 4. What components are present in the simulation? Take particular consideration for components that are permanent gases. Application Library Examples and Other Examples: Most software programs come with already built sample files that you can use as a reference for thermo selection. if you have internal models available to you within your company. usually they will be the best way to determine an applicable thermo method for a new model.#4: Thermodynamic Method Selection Proper selection of thermodynamic methods for your simulation is the most important decision that you make when modeling a process. In SimSci training courses. technical assistance is usually available for most companies. In instances where you have multiple thermo methods selected and used in your model. It is up to the user to determine the best method to use based on knowledge. PRO/II for example has a Thermodynamic Keyword Manual and a Reference Manual (Volume 1) which both provide descriptions of different thermo and property methods. making it easy to find one that is similar to your hydrocarbons. 3. The method you end up choosing could have a drastic change on your results. Oftentimes. and best judgment. personal experience. you could end up designing and purchasing a column much larger than you needed. you are going to want to make sure that you use similar methods or use a thermo-reset unit operation to make sure that none of your mass or energy balances turn out unbalanced. 3. please call 1-800-SIMSCI-1 (1-800-746-7241) or email support. water. What are you operating conditions (temperature/pressure)? Only use methods that apply to the temperature and pressure range you are operating at. 2.simsci@invensys. If you did not know that this was wrong. These manuals usually have guidelines on how to select the proper thermo method and a detailed description of technical equations and information used for each thermo method in the program. we also briefly discuss thermo selection in most of our basic Intro courses for our software. and other chemical moieties present. You will want to provide any missing interaction parameters to the software rather than letting the program treat these as ideal. the thermo method you have selected will probably still need some additional input from you as a user for it to most accurately model your system. In the example below.

This way of comparing results is the basic formula for tolerance values. You could then set an even tighter tolerance on recycle temperature calculations equal to 0. A common suggestion is that when you have reached a converged solution with your model. Note: When tightening the tolerance values for calculations within your model. Temperatures. – 1 would mean that the current and previous iteration must be within a value of 1 from one another. you could have an overall temperature tolerance for your flowsheet equal to 0. – 0. Here is a mathematical representation of these.e. N-1 = the value of the previous iteration number.01 would be 1% difference between current and previous iteration values). A relative tolerance is a percentage comparison (i. . and Ep is the tolerance value. where N = the value of the current iteration number. As an engineer using process simulation. pressures. If you notice that your answers have changed significantly. There are tolerances for many different properties in simulation programs.001 F tolerance for calculations within a given unit operation. you need to keep tightening the tolerance values until your results do not change much from one iteration to another. but different aspects of a model can be dictated by different tolerance values on the same calculation type. you will most likely also need to increase the number of iterations for the model to accommodate for the more iterative calculations that the program will need to perform in order to solve the model to the tighter tolerance. tighten the tolerances within the model and solve it again. A tighter tolerance may be more accurate. you need to investigate when you have reached the correct level of tolerance. but also reduces the accuracy of the model. and simulation programs use tolerances to determine the stopping point. This example is for a pressure calculation. duty. A looser tolerance may make the file easier and quicker to solve. Tolerance values can come in two forms – relative or absolute. like 101 and 100). again using pressure as our property – One of the major mistakes when modeling a process is not understanding or using the correct tolerance values. Not only do you have different properties. When these calculations iterate. For example. Then you will know that you have reached an accurate solution for your model.#5: Tolerances Many of the calculations in process simulation are iterative. and mass balances are just a few examples of the type of calculations that are dictated by tolerance values. The diagram below shows how a typical tolerance calculation is performed. You could even go a step further and specify a 0. An absolute tolerance means that the difference between the current and previous iteration values must be equal within an exact range (i.e.01 F. the program needs to compare the results calculated from one iteration to the results calculated in the next iteration in order to determine whether it is converged to a solution and can stop calculating or if it needs to keep going. but might be impossible for the model to solve or increase the convergence time exponentially.1 F.

Here are some suggestions on troubleshooting recycle convergence – 1. If obtaining a converged solution takes a long time. flowrate) are known for the streams within the recycle. This non-flow recycle occurs when a unit operation. Avoid using complex unit operations within recycles. Remember to increase the number of recycle iterations if you tighten the tolerance values. A thermal recycle is almost always avoidable if process conditions (temperature. like a controller or calculator. Define your own calculation sequence and recycle loops. but there is no mixing of flow or changing of composition. The chart below is a good example of this. Examples of all 3 types of recycles can be seen below – Compositional Recycle (Blue) and Thermal Recycle (Orange) Controlled Recycle Once you have identified and understand your recycles and how they affect your model. it is transferring heat to the other stream. Another kind of flow recycle is a thermal recycle. Provide initial estimates to recycle streams. Perform mass balances and use purge or makeup streams where necessary. use acceleration options (Wegstein and Broyden instead of direct substitution). recycles in process simulation are any time when you are returning to a previously calculated unit operation or operations to iteratively recalculate the unit due to a change made elsewhere in the model. While these recycles do not involve flow in their calculations. Recycles can come in many forms within process simulation. The key identifier for a compositional recycle is the fact that the flow is mixing together with a previous flow and the compositions are changing due to this remixing. flow returns to a previously calculated unit operation only to transfer heat and does not actually mix with a previously calculated flow. A compositional recycle is a recycle that returns flow from one unit operation to a previously calculated one. 8. you can begin troubleshooting their convergence. 3. 2. They are very common and can often be difficult parts of a model to converge. In this case. Use tighter tolerance values on unit operations within recycles than the total recycle tolerances themselves. 7. and then manually implement the changes necessary to get the model to where you want it to be with the recycle. These will help to achieve a solution faster. Move these calculations outside of the loop if possible and use reference streams to obtain their feed data. A good example of this would be a hot stream recycling back to feed the other side of a heat exchanger. it is important to identify and fully understand the recycles that are in your process.#6: Recycles By definition. 5. they can oftentimes be the most difficult and time consuming recycles to converge. When working with a model. Eliminate any recycles whenever possible. The most common form is the compositional recycle. Ensure all components have a way in and out of the recycle. In this case. makes a change to a process condition elsewhere in the model and causes the simulation to recalculate to achieve a specific purpose. The last type of recycle that you can have in a simulation is a controlled recycle. Try solving your model without the recycles to see how it behaves. pressure. Wegstein achieves convergence in 9 iterations and Broyden in 25. 4. . 6.

The general rule of thumb when modeling is to start simple and add complexity a little bit at a time as you go.#7: Model Complexity There are 2 ways to designing a process simulation model – 1. Each time you add something. Finally. For example. but the only thing that’s really necessary is that the temperature. think about whether you can use sub-flowsheets or multiple simulation files. consider using a flash drum to accomplish all three functions instead of using a separate unit operation for each. the pressure and perform your separation all at once. if your real-life process shows a heat exchanger. The flash drum can set the temperature. These 2 methods are polar opposites and could mean the difference between obtaining a converged model and saving significant amounts of time or not getting convergence and spending all of your time troubleshooting why it didn’t converge. pressure and separation are achieved properly. Make the judgment call on what is most important and what the purpose of every unit you add is to your simulation. converge and save the model before moving on. You can most likely model what you are trying to accomplish without adding every single unit from your PFD into the simulation. don’t start off doing this - Build up to this a little bit at a time! . if you can reduce or simplify recycles. Make it so complex that there are no obvious deficiencies anywhere in the model. Make it so simple that there are obviously no deficiencies anywhere in the model. Make sure you justify any additions that you make to the model. When modeling. a pump and a splitter. In summary. These will all help reduce the level of complexity of your model. and if you can eliminate controllers. 2. you should be thinking about what the goal of your simulation is and not about literally translating every real-world piece of equipment into your simulation model. The preferred method is number 1.

the column must solve the overhead methane flowrate to be equal to 1000 lb/hr in order for the flowsheet to converge. Azeotropes in columns: Be careful not to specify a composition specification in a column which is above an azeotrope that you can not break. pressures. In the simplest form. . Often better to provide impurity specifications instead. 3. Also difficult is having the same component specification in different products. to product conditions. High purity specifications: Very difficult to converge. A relative specification provides a little bit more flexibility in achieving a solution. Every stream or unit operation you place in your model contains specifications. you tell the program to be within some range of the solution you are trying to achieve. Free one up and specify something else. This is a valid solution as long as there is at least 1000 lb/hr of methane coming in from the feed. There are other pitfalls however that you can run into with specifications. For example – Column Overhead Methane Flowrate = 1000 lb/hr In this example. When there is not 1000 lb/hr coming in from the feed however. these are usually temperatures. they range from process conditions. For streams. Specifications can be categorized as either an absolute specification or a relative specification. Compositional and product flow specifications often clash with one another. A better solution here would be to use a relative specification. Allow at least 1 product flowrate to be adjusted by the program. Here are a few to consider – 1. With this kind of specification. 4. As shown above. 2. For example – (Column Overhead Methane Flowrate) / (Total Methane Feed Flowrate) = 99 wt% In this example. With a relative specification. flowrates and compositions. the program should always be able to come to a converged solution no matter how much methane is coming in the feed. Sometimes specifying one thing makes it extremely difficult or impossible to meet another specification. like an overhead composition in a column. For unit operations. many absolute specifications have the ability to become infeasible over time. this specification will always fail. c. For example – a. Two compositional specifications for the same product are difficult to converge. Specifying all product flows constricts the material balance and gives no room to find a solution. An absolute specification means that the result calculated must be equal to the value that you specified. a specification is a constraint that you place on the model in which the model needs to meet the constraint in order to successfully converge. b. the column has the flexibility to solve to a converged result where the overhead methane flowrate may be a different value every iteration depending on how much methane feed is coming into the column. Infinite solutions: Many times specifying 0 or 100% of something can lead to infinite solutions for the convergence algorithms and make it so the model does not converge. Multiple specifications may conflict with one another: Be aware of what it is that you are specifying. like temperatures and pressures.#8: Difficult or Impossible Specifications Specifications within process simulation are everywhere.

entered the correct NBPs and gravity data vs % distilled. and molecular weight of each cut. the program needs to take this data and convert it into components that it can use when modeling your process. D1160. Process any light ends 5. Each cut represents a different pseudo-component. and volume of each cut. how it calculates where to make the pseudo-component cuts. . Notice any areas with large % distilled gaps? You probably need more cuts within the temperature range of that % distilled range. try switching up the methods to see if they give you a better fit or better results. The components that are generated are called pseudo-components. the program needs to do several things – 1. Make sure you are using the most applicable methods for the type of assay you have. how it converts to and from TBP based on how you entered your data. Did you use enough pseudo-component cuts? View the graph of your curve and see how your current cutpoint set distributes the curve into components. D86. Convert the data that you have entered from the basis you entered it in (D86. how it calculates the gravity or molecular curves. Luckily. Are you using the correct characterization methods? There are different options for how the program fits a trend curve through the distillation curve data you enter. Determine the average normal boiling point. 6. and if you are not sure. mass. gravity. and more. Determine moles. 3. When you enter the distillation data into a process simulator. Characterize the rest of the component information for each cut. ways to help it fit the trend properly through end points. Did you enter your assay data correctly? Always make sure to check that you used the correct distillation curve basis (TBP. D2887). or D2887) to TBP equivalent data. In order to generate these pseudo-components. % distilled basis (weight or volume). Distribute the assay curve into separate cuts. 2.#9: Assay Pseudo-Component Development Petroleum assays are sets of distillation data that are used to characterize all of the components that reside in a given crude sample. Here are some things you will want to ensure when properly developing your assay components – 1. 3. and so forth. 4. D1160. and each pseudo-component represents all of the unknown components that would be within a given boiling point range in the crude. most process simulation programs provide you many options for processing methods and ways to enter the data into the program that can ensure that the pseudo-components that are developed are the most accurate pseudo-component possible for your assay. 2. Each step in this process is a possible point where errors could occur.

In PRO/II you would add more sets by going to the Assay Characterization window defining new sets. for the boiling point range between 205 and 215 F. however. you will need to use different cut point sets for each curve. it will now use the average properties. In order to retain the original assay curve properties. given the 3 separate assay curves above. including normal boiling points. the stream will not contribute its pseudocomponent property information to the blending calculations. specific gravity.#10: Assay Property Blending When you have more than 1 assay in a simulation model. By choosing to exclude the assay from blending. the program will use these averages from there and on in the simulation model any time it needs to access component properties for a given pseudo-component. and usually the blended component properties are calculated using a weighted average. shown below. You can then go into each assay stream and choose that cut point set in the Flowrate and Assay data entry window.e. this does not necessarily mean that it will retain its individual pseudo-component properties. Assay blending is the mixing of 2 or more groups of components (i. Instead of using the original component property values for this NBP component. – sets of cuts/pseudo-components) in order to calculate averaged component properties for cuts that are in the same boiling point range as one another. There is a second option in this paragraph that also allows you to include or exclude the assay stream in the blending calculations. molecular weight and refinery inspection properties. This affects all 3 assays. you need to be concerned with assay blending and how it will affect the results of your file. . Choosing to use another cut point set will result in more total pseudo-components being generated for the model. it just won’t contribute its own property data to the blending. The stream itself will still be affected by the blending of other components within the same cutpoint set. Once these new averaged component properties are determined. All component properties are blended. like the equation below for normal boiling point – The below example demonstrates how this blending occurs – As you can see from the example. the component properties will be blended together and new component properties are calculated.