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Computer

simulation risks
by Joe M Bonem, Process Engineering and Polymers Consulting, New Braunfels, Texas, USA

Computer simulation capabilities have

become easier to use and PCs are more powerful, so graduates are in the know when it comes to simulation but do they always understand what they are simulating?

computer simulation capabilities have become easier to use and personal computers have become more powerful, a chemical engineer may gravitate to just filling in the blanks for a computer simulation program. In addition, academia has been forced to include computer classes of all types intheircurriculum because they perceive that is what the students need, and it is what industry wants. This has often resulted in graduates that know how to do simulation, but do not understand what they are simulating. Without a doubt, the computer simulation approach provides a quick and often highly accurate method of doing calculations for many different kinds of unit operations. Like many other things with a positive attribute, these computer simulations also have negative risks. The capability of the computers to quickly do simulations has often led to a failure of the user to understand the)basic engineering aspects. Typical risks associated with this user failure include: l.The risk of not understanding the sensitivity of the program to the required input data and how the data will be used in the program. 2. The risk of trying to force the simulation program to handle components not in the physical constants' database. 3. The risk of not having capability to do simple engineering calculations when the computer program is not available, when using the program would violate time constraints or when the program doesn't fit the actual real world. 4. The risk of not being able to do calculations by hand because of cost - a simulation program is not provided. Since my training and experience is in the field of chemical engineering, the majority of this article deals with examples from this discipline. However, I believe that similar examples

As

can be found in all engineering disciplines. Questions such as "How do f estimate the pressure drop in a one inch (2,5 cm) line since the simulation program doesn't give me that pipe diameter as an alternate?" Or "How do I calculate pressure drop in a vacuum line, as the simulation program seems to only apply to pressures above atmospheric?", are symptomatic of these problems. These questions and similar ones appear on Linkedln. This article deals with the different categories of risks and how they might be mitigated. The assumptions about the computer simulation programs are that they are well debugged, commercially available programs. Thus pro gramming errors are not considered as a risk. The actual examples are not fiction, but are essentially what I have observed. Many of these risks will seem to be questionable to the experienced, but they are significant risks if work is being done by an inexperienced engineer with no experi ence in making calculations by hand. To consider the first risk of not understanding the sensitivity of the simulation to the required input data, take the example of sizing a line handling a very viscous fluid. The computer program will require that the user input such items as pipe length, pipe diameter, flow rates, number/type of pipe fittings and physi cal properties. The inexperienced user operating undertime pressures may well assume the following: The number of pipe fittings is not important. An assump tion might be made that the line will have four or five el bows. If s/he has never made pressure drop calculations by hand or studied fluid flow in elbows, s/he will not recog nize the high pressure dropthat elbows cause. In addition, if they have not been in an actual operating plant, it is

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likely that they will not understand the difficulty in going from point A to point B with only a few elbows. * Only an approximate viscosity is required. The inexperi enced engineer may not recognize the impact of viscosity on pressure drop. This is particularly true if the flow is in the streamline regime. In this regime, pressure drop is directly proportional to viscosity. That is, an increase in viscosity by a factor of 2 increases the pressure drop by the same factor. In the turbulent regime, the same viscos ity increase will only result in a 15% increase in pressure drop. In addition, the viscosity of most viscous fluids is very sensitive to the temperature. Because most flu id flow occurs in the turbulent regime, the accurate determination of viscosity is often overlooked. The gas compressibility can be assumed equal to unity. For gas fluid flow calculations, the gas compressibility will be required to estimate density. The simulation may include the calculation of this variable. In addition, it may provide an option to override the calculated value. There are two potential sources of error in calculation of this variable. The inexperienced engineer, since s/he does not understand the physical meaning of compressibility, may set the value equal to unity. This can create large deviations when the gas density is calculated based on a value of 1. The other potential error is that the correlations used to estimate the compressibility may give erroneous values as the critical pressure is approached. While the most accurate way to check whether errors of the first type have occurred is to do the calculation by hand with careful examination of each step, this is impractical in our current fast-paced society. However,

there are shortcut procedures that can be used to confirm the computer calculations. Two of them are as follows: For pressure drop, both Crane and Cameron have hand books that provide pressure drop in tabular form. These can be used to provide an approximate check on the computer calculations. For distillation, where the overhead product is very pure, equation (1) shown below can be used to estimate the actual concentration of the heavy component in the over
head product.

(1) Where: XD ~ Concentration of heavy component in distillate product, mol fraction. Xp = Concentration of heavy component at bottom of rectification section. This is often the feed composition. V = Vapour rate in rectification section in mols/hr. L = Liquid rate in rectification section in mols/hr. N= The number of theoretical stages in the rectification section. k = The volatility of the heavy key to the iight key. Note this will always be less than 1.

X = Xf*(k*V/L)N

These considerations lead to the first rule for eliminating the risk of using computer simulations.
RULE 1: Make sure you understand what input data is required, how the simulation program will use the data and the simulaUon program algorithm.
February 2014

Chemical Technology

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The second type of risk that i have observed is that of tryi ng to force the simulation to handle ail kinds of compounds. The statement "polypropylene is not in the computer data base, so we assumed that it would act like a C20 compound in the flash cal culation" is symptomatic of this type of risk. While it is likely true that there will not be significant concentrations of either a C20 com pound or polypropylene in the vapour from a flash, this simulation will not correctly predict the amount of C3 remaining in the polypropyl ene. Often the individual doing this simulation assumes that there will not be a significant

Equation (3) above can be used to do calcu lations by hand and predict much more accu rately than process simulators the important value of volatiles in the polymers.

RULE 2: Be careful of "ONE SIZE FITS ALL" or "PUTTING SQUARE PEGS IN ROUND HOLES" ap proaches. Make sure that you have a fundamental understanding before you usea simulation program to predict the concentration of a volatile component in a polymer.

amount of C3 remaining in the polypropylene because the flash temperature is well above the propylene boiling point. Fires in polypropylene railroad hopper cars are ample evidence that insignificant amounts of C3 are important. The concentration of the volatile remaining in the polypropylene is almost always the critical calculation. This concentration can be estimated using the author's modification of the Flory-Huggins relationship shown below:
Ln(PP/VP) = Ln(D5*X,/ (2) (D1*1000000))+l+U Where: PP = The volatile partial pressure in the vapour phase. VP = The volatile vapour pressure at the process temperature. = density of the polymer. The D2 density of the volatile. Dt The = The weight of the volatile in X, the polymer wppm. The volatile-polymer interaction U
=

parameter.

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There aresome computer simulation programs that attempt to predict the concentration of a volatile in the polymer. These are certainly preferred to assuming the polymer acts like 'a C20, molecule. However, even these often fail because of the difficulty of estimating the volatile-polymer interaction parameter. The best approach is to utilize a minimum amount of laboratory data to either obtain the volatilepolymer interaction parameter or develop a new correlation. The laboratory data often will result in a correlation that is somewhat different from equation (2) as shown in equa tion (3) below:

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Where: A and B are numerical constants determined from laboratory experiments. The modified Flory-Huggins (Equation 2) or

The third type of risk is associated with not knowing how to handle engineering calcula tions that are not covered by a simulation pro gram or must be done in a plant environment quickly. This risk has four sub areas: Calculations that can be done by a simulation program, but the physical restraints are outside the program limits. This was illustrated by a recent post on Linkedln. The author of the post asked how to calculate pressure drop in a 1inch (2,5cm) linewhenthat was not an option in the simulation program. While this may sound like a joke to many experienced engineers, the individual appeared to be asking a serious question. Maybe he thought that you could do the simulation for a 4 inch (10 cm) and 6 inch (15 cm) line and average the two results. The experienced engineer knows the fallacy of this averaging, since pressure drop is proportional to velocity raised to the 1,8 power. The experienced engineer will simply dothe calculation by hand rather than search for a way to use the simulation. 5. There are some specialized unitoperations that are not covered by simulation programs. One example is drying of a solid. Most general simulation programs don't handle this type of unit operations. If this drying operation is being included in an overall process flow sheet, the engi neer doing the simulation is often encour aged to just throw in a factor such as 70% removal of the volatile. This flow sheet and material balance then becomes fixed with the assumption of 70% removal of vola tiles included. People soon forget that this was an assumption. A much better ap proach is to include a stepwise drying simulation that is based on mass transfer coefficients determined in the laboratory. The engineer doing the simulation may well have to write this program rather than hav ing it available in a package. 6. While the simulations on a personal com puter are very fast, it does take a finite period of time to setup and

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input data to the computer. The third sub area comes into play during start-ups, plant emer gencies, or other times when there is not time to run a simulation. For example, one may need to know the boil-up rate in an auto-refrigerated reactor in which an exothermic reaction is being conducted. If one considers a propylene polymerization reactor that is cooled by condensing boilingpropylene in an overhead condenser and returning it to the reactor, the following equation provides an approximate heat balance assumingthatthereactorfeedisatthesametemperatureas the reactor:

plant problem needing an immediate answer can say that the boil-up rate is about ten times the production rate. 4. A fourth area that fits into this category is cost. Simulation programs are very expensive. A new graduate engineer may end up in a small company that cannot afford all of the desirablesimulation programs. S/he may have to do some calculations by hand that a classmate is doing with a simulation program. If his/her academic training has only dealt with how to use a simulation program, s/he will be in serious trouble.

RULE 3: Be prepared for doing some manual calculations. Everything cannot be handled by simulation.
Insummary, computers are great and have contributed much to the gains in efficiencies in American industry. However,they have not yet achieved the capability of handling every situation without computer-associated risks.

B = R*Hr/Hv
Where:

(4)

The boil-up rate, Ibs/hr of vapour flowing to the condenser. R = The rate of polymerization of propylene, Ibs/hr. H = The heat of reaction for polymerizing propylene, 940 BTSJ/lb. = The heat of vaporization of Hv propylene, 90 BTU/lb.

B=

Thus with no simulation at all, an engineer working on a

This article was first published online in 'Knovel Engineering Cases'. Copyright 2012. Reprinted from www.knovel.com by permission of Knovel Corporation. For more information contact the author at jbonem@satx. rr.com.

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