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What Is "In" and What Is "Out" in Engineering Problem Solving
What Is "In" and What Is "Out" in Engineering Problem Solving
th
European Symposium on Computer Aided Process Engineering ESCAPE 18
Bertrand Braunschweig and Xavier Joulia Editors!
" #$$8 Elsevier B%&%'(td% All rights reserved%
What is "In" and What is "Out" in Engineering
Problem Solving
)ordechai Shacham*
a
)ichael B% Cutlip*
+
,eima Brauner
c
a
Chem. Eng. Dept., Ben-Gurion University, Beer-Sheva 84105,srae!
"
Chem. Eng.Dept.,University o# Conne$ti$ut, Storrs,C% 0&'&(,US),
$
*a$u!ty o# Engineering, %e!-)viv University, %e!-)viv, &((+8, srae!
Abstract
-he introduction o. mathematical so.tware pac/ages as e..ective and e..icient means .or
engineering pro+lem solving allows the retirement o. many calculational methods and
the application o. e..icient computer0+ased techni1ues that are ena+led +y e..ective
so.tware% -his paper discusses the .ollowing issues2 analytical versus numerical solution
techni1ues* graphical versus numerical solution techni1ues* teaching numerical methods
and programming* validation and comparison o. regression models* and determination
o. the num+er o. signi.icant digits in the reported results o. numerical solutions%
Keywords2 pro+lem solving3 numerical techni1ues3 analytical techni1ues3 graphical
techni1ues3 regression model validation3 signi.icant digits
1. Introduction
4n recent years* traditional pro+lem solving techni1ues e%g%* analytical* graphical* short0
cut* trial and error methods and computer language programming! have +een largely
replaced +y the use o. mathematical so.tware pac/ages* such as )AP(E* )athcad*
)A-(AB* )athematica and P5(6)A-7% -he general use o. so.tware pac/ages
ena+les easier* more rapid and more accurate pro+lem solutions% 7owever* this change
has also re1uired shi.ting the emphasis in the presentation o. certain su+8ect areas o.
chemical engineering due to the new capa+ilities in pro+lem solving% -hus* some o. the
traditional pro+lem solving techni1ues have +een de0emphasi9ed they are :5ut:! and
some new techni1ues are +ecoming very important they are :4n:!%
-he use.ulness o. a particular method in engineering practice is not the sole
consideration in deciding whether it should +e included in the sylla+us o. a chemical
engineering course% Some o. the traditional methods may still have considera+le
pedagogical value as a simple and easy0to0understand introduction o. the su+8ect matter*
and this should precede the application o. rigorous mathematical modeling% 5.ten
graphical methods ena+le visuali9ation o. the solution process .or +etter understanding%
4n this paper several e;amples are presented which demonstrate some o. the
considerations that should +e used .or deciding whether a particular method can still +e
considered as <4n=* or should +e <5ut=%
. E!am"le 1 # $e"lacing the Analytical Solution by a %umerical Solution
>ogler 1?8@* 1???! provides several e;amples where analytical solutions that were
outlined in the earlier editions o. his te;t+oo/ :Elements o. Chemical Aeaction
Engineering: have +een replaced +y numerical solutions% -he :7ydrodeal/ylation o.
)esitylene: pro+lem pp% BC10BC8 in >ogler 1?8@! and pp% D$B0D$C in >ogler 1???!!
# ,. Sha$ham et a!
will +e used .or demonstrating the conditions where numerical solution is pre.era+le to
analytical solution%
4n this e;ample* the catalytic gas0phase production o. m0;ylene X! +y
hydrodeal/ylation with hydrogen* 7! o. mesitylene )! in gas phase is considered2
-he m0;ylene can also undergo hydrodeal/ylation to .orm less valua+le toluene -!2
-he o+8ective is to design a pac/ed0+ed reactor in which the production o. the
m0;ylene is ma;imal* as m0;ylene sells .or a higher price than toluene% -he
mathematical model o. the pro+lem includes three simultaneous nonlinear ordinary
di..erential e1uations 5EEs!2
1!
#!
where * is the volumetric .low rate* - is the reactor volume* r1 and r# are the reaction
rates o. 7* C is the concentration* and .1 and .# are reaction rates constants% -he 5EE
system o. E1uation 1! is nonlinear* and >ogler 1?8@! suggested de.ining conversion
varia+les and com+ining e1uations in order to o+tain one nonlinear 5EE that can +e
solved analytically% -he conversion varia+les were de.ined as2
Su+stituting the new varia+les into the 5EE system 1! and additional manipulation o.
the e1uations results in the .ollowing e1uation which provides the relationship +etween
/)1 and /)#2
D!
where 0, is the initial mesitylene'hydrogen ratio% E1uation D! can +e +rought into the
.orm o. BernoulliFs di..erential e1uation* which can +e solved using an integrating
.actor% Su+stituting the initial conditions into the solution yields2
#e1 2 o# mo!e
rea$tion in $onsume1 2 o# mo!es
/
#e1 2 o# mo!e
rea$tion in $onsume1 2 o# mo!es
/
)
)
#
1
#
1
=
=
!
!
# 1 #
1 1
#
1
) )
) ,
)
)
/ / .
/ .
1/
1/
=
# 1 1 # 1
3 3 r r
1-
1*
r
1-
1*
r r
1-
1*
/ , 2
+ = = + =
/ 2 , 2
C C . r C C . r
# ' 1
# #
# ' 1
1 1
3 = =
3hat is 4n4 an1 5hat is 46ut4 in Engineering 7ro"!em So!ving
D
B!
-his e1uation gives the moles o. toluene .ormed per mole o. hydrogen .ed /)#! as
.unction o. moles o. mesitylene consumed per more o. hydrogen .ed /)1!% E;tensive
manipulation o. the e1uations which re1uires appro;imately .our pages in >oglerFs
1?8@ +oo/! is necessary in order to e;press the .low rates o. the various products as
.unction the reactor volume and to .ind the optimal volume at which the production o.
m0;ylene is ma;imal%
4n the su+se1uent editions o. the >ogler +oo/ >ogler 1???!* .or e;ample!* the
analytical solution is replaced +y numerical solution +y the P5(6)A-7 so.tware
pac/age P5(6)A-7 is a product o. Polymath So.tware http2''www%polymath0
so.tware%com!% -he P5(6)A-7 model which is essentially the same as shown in p%
D$C o. >ogler 1???* e;cept that comments have +een added! is shown in -a+le 1% -he
P5(6)A-7 model including the :comments: which start with the G sign! provides
complete documentation o. the di..erential and alge+raic e1uations* the values o. the
constants* and the initial and .inal conditions% ,ote that the di..erential e1uations o.
E1%1 have +een rewritten in -a+le 1 in terms o. concentrations and residence time 8 H
&'v$!%
-he solution o. the model o. -a+le 1 yields the .low rate pro.iles o. the various
compounds shown in >igure 1% 5+serve that there is a clear ma;imum in the m0;ylene
.low rate in the vicinity o. - H ?I .t
D
% E;amining the numerical results o+tained +y
P5(6)A-7 not shown! reveals that at the optimum 8 H $%1?C h3 & H ?B .t
D
3 C/ H
$%$$I$@C l+0mol'.t
D
and */ H #%B1# l+0mol'h% -he uncertainty in the optimal value o. 8 is
less than #J $%$$D h!% -hus* there is no 8usti.ication to use more sophisticated so.tware
to identi.y the optimum with higher precision%
-his e;ample provides the /ey points which ma/e the numerical solution
pre.erred to the analytical solution2
1% -he solution is e;pected to +e located within a well de.ined range o. the independent
varia+les!* thus the .act that the numerical solution is valid only in a limited region
is not a restriction this case%
#% -he pro+lem is used in a te;t+oo/ o. :reaction engineering: where the main
o+8ective is to teach the students the modeling and critical analysis o. the results
aspects* rather than the technical details o. the solution%
D% -he analytical solution cannot +e generali9ed* thus it is valid only .or the particular
.orm o. the stoichiometric e1uations and rate e;pressions o. the e;ample% Any
change in the model e1uations may re1uire a completely di..erent approach to an
analytical solution i. still .easi+le!%
-he analytical solution techni1ue is use.ul i. the range in which the solution sought is
not strictly +ounded when investigating asymptotic +ehavior* .or e;ample!%
&. E!am"le # 'ra"hical Solution (echni)ues # What is *Out+ and What
is Still *In+
&ery .ew graphical solution techni1ues are currently used in chemical engineering
practice* as most graphical methods re1uire solving a simpli.ied version o. the pro+lem
e;ample 0 using a pseudo +inary mi;ture instead o. a multi component mi;ture in
( ) [ ]
1 #
'
1 1 # 1
#
' 1
! ' 1 '
1 #
. .
/ / . .
/
. .
, ) , ) ,
)
=
B ,. Sha$ham et a!
multistage separation calculations!% )oreover* they are much more time consuming and
less accurate than the numerical solution techni1ues%
7owever .or current educational use* the graphical solution techni1ue can +e
<simulated= on the computer* thus eliminating the disadvantages o. time re1uirement
and inaccuracy% Eo such simulations 8usti.y retaining the graphical method .or
educational purposesK -his 1uestion will +e investigated in connection with the
)cCa+e0-hiele and Ponchon0Savarit methods .or multistage separation calculations%
-here have +een several attempts incorporating E;cel spreadsheets or other so.tware
pac/ages to simulate graphical techni1ues% >or e;ample* Joo and Choudhary #$$@!
have developed dedicated )A-(AB programs .or this purpose%
-he educational value o. the graphical techni1ues can +e appreciated +y a
review o. the steps involved in the preparation o. rigorous mathematical models .or
distillation columns% -hese models involve the )ES7 e1uations mol +alance*
e1uili+rium* summation* and enthalpy +alance .or each individual e1uili+rium tray! as
stated and summari9ed +y Seader and 7enley 1??8!% Correlations e;pressing the
temperature and possi+ly pressure and composition! dependence o. the vapor li1uid
e1uili+rium ratios must +e provided% Additionally* the molar enthalpies o. the
individual components have to +e added along with mi;ing rules in order to provide the
molar enthalpies o. the various li1uid and vapor streams% -he e1uations representing
the individual trays* the condenser and the re+oiler have to +e com+ined together to
represent the complete distillation column% >or a student who is +eing ac1uainted .or the
.irst time with the operation o. a distillation column* the comple;ity o. the model may
actually conceal the +asic principles o. the operation and the most important aspects
associated with the design o. a distillation column%
7owever* the simpli.ied )cCa+e0-hiele method can provide an e;cellent
introduction to important concepts and terms* such as the e1uili+rium curve* stripping0
section and recti.ying section operating lines* .eed condition and .eed0stage location*
minimum and total re.lu;* etc% Conse1uently* on pedagogical grounds* there is a .ull
8usti.ication to /eep this method in the sylla+us o. <Separation Process= courses% Seader
and 7enley 1???! reach the same conclusion +y noting <the graphical construction o.
the )cCa+e0-hiele method greatly .acilitates the visuali9ation o. many important
aspects o. multistage distillation* and there.ore* the e..ort re1uired to learn the method is
well 8usti.ied%=
-he Ponchon0Savarit method can +e viewed as an e;tension o. the )cCa+e0
-hiele method where the constant molar over.low assumption does not hold% 7ence*
there is a need to carry out energy +alances to determine the vapor and li1uid .low0rates%
-he +ene.its o. teaching the Ponchon0Savarit method in addition to the )cCa+e0-hiele
method are marginal% -his reali9ation caused* .or e;ample* Seader and 7enley to
remove the respective chapter which was included in the 1?81 edition! .rom the1??8
edition o. their +oo/%
-hus retention o. graphical solution techni1ues even with the necessary
pro+lem simpli.ication and associated inaccuracies! has educational merit in cases
wherever the simpli.ied version o. the pro+lem and the solution method are important
.rom the pedagogical point o. view and the graphical presentation o. the pro+lem +eing
solved ena+les +etter understanding%
,. Additional Issues
Parule/ar #$$@! provides several additional e;amples that can serve as +asis .or the
discussion on what is :4n: and what is :5ut:% -hose e;amples will +e +rie.ly mentioned%
3hat is 4n4 an1 5hat is 46ut4 in Engineering 7ro"!em So!ving
I
Parule/ar #$$@! presents an illustration used in a Aeaction Engineering
course! where multiple linear regression is used to .ind the parameters o. a regression
model* which represents the reaction rate as .unction o. the partial pressures o. two
compounds% -he author suggests solving this pro+lem +y setting up and solving the
<normal e1uations= o. the regression% -his is a typical e;ample to instructorsF tendency
to teach numerical methods and possi+ly also computer programming! in courses
where those methods are used only as tools .or a pro+lem solution% As essentially all the
numerical techni1ues needed in undergraduate education are included in widely used
so.tware pac/ages* numerical methods and programming should +e taught in courses
dedicated to those issues% -hus teaching numerical methods in the regular chemical
engineering courses is :5ut:3 using so.tware pac/ages .or pro+lem solving is :4n:%
4n the same e;ample* the omission o. the validation phase o. the regression
model is evident% )ost current so.tware pac/ages provide straight.orward options .or
regression and curve .itting o. models to data% -he emphasis should now +e shi.ted to
include methods .or validation o. the regression models using residual plots* con.idence
intervals* and degrees o. .reedom .or the selection the most appropriate model amongst
several possi+ilities% -hus regression o. data without model validation is :5ut:3 the use
o. residual plots* con.idence intervals* and degrees o. .reedom in analy9ing regression
models is :4n:% -his issue is discussed in detail +y Shacham et al% 1??@!%
Another illustration presented +y Parule/ar #$$@! shows a great discrepancy
+etween the num+er o. reported digits in the input numerical data two decimal digits!
and the num+er o. reported digits in the computational results #$ digits!% -his
illustrates the important issue o. the num+er o. signi.icant digits that should +e reported
in the results o. numerical solutions% 4n this era o. computer calculations* the num+er o.
digits reported +y the programs can +e very large* irrespective o. their numerical or
physical signi.icances% 7owever* the num+er o. reported digits should +e +ased on
conte;t e%g%* data precision! and error analysis% -hus* indiscriminant :copy and paste:
o. num+ers .rom the results sheet into the report is :5ut:* while conte;t and error
analysis dependent determination o. the num+er o. signi.icant digits is :4n:% Lhile this
issue may seem o+vious* the e;amle ta/en .rom a recent educational pu+lication shows
that it re1uires .urther ela+oration see* .or e;ample* Shacham et al%* #$$#!%
-. .onclusions
Current mathematical so.tware pac/ages ena+le the retirement o. some previous
calculational methods and .acilitate the retention o. some graphical techni1ues .or
enhancing the visuali9ation and understanding o. comple; processes% Judicious use o.
mathematical so.tware pac/ages can greatly improve the educational process as
illustrated in this paper and there+y .avora+ly impact industrial practice%
4n this paper the practical consideration o. the most e..ective time allocation in a
particular course was emphasi9ed% 7owever* there is a need to .urther investigate the
pedagogical aspects o. the points raised%
$e/erences
>ogler* 7% S%* Elements o. Chemical Aeaction Engineering* Prentice 7all* Englewood Cli..s* ,%J%*
1?8@
>ogler* 7% S%* Elements o. Chemical Aeaction Engineering* Drd Ed* Prentice 7all* Mpper Saddle
river* ,%J%* 1???
)% B% Cutlip and )% Shacham* Pro+lem Solving 4n Chemical and Biochemical Engineering with
P5(6)A-7* E;cel and )A-(AB* Prentice 7all* Mpper Saddle Aiver* ,ew Jersey* #$$8%
@ ,. Sha$ham et a!
7enley* E%J% and Seader* J% E%* E1uili+rium0stage Separation 5perations in Chemical Engineering*
Liley* ,% 6%* 1?81
Seader* J% E% and 7enley* E%J%* Separation Process Principles* Liley* ,% 6%* 1??8
Joo* (% 6% and Choudhary* E%* <Msing &isuali9ation and Computation in the Analysis o.
Separation Processes*= Chem% Eng% Ed% B$* #$$@!* D1D%
Parule/ar* S% J%* <,umerical Pro+lem Solving Msing )athcad in Mndergraduate Aeaction
Engineering*= Chem% Eng% Ed%* B$ 1! #$$@!* 1B%
Shacham* )%* ,% Brauner and )% B% Cutlip* :Aeplacing the Nraph Paper +y 4nteractive So.tware
in )odeling and Analysis o. E;perimental Eata*: Comput% Appl% Eng% Educ%* B D! 1??@!*
#B10#I1%
Shacham* )%* ,% Brauner and )% B% Cutlip* <A Le+0+ased (i+rary .or -esting Per.ormance o.
,umerical So.tware .or Solving ,onlinear Alge+raic E1uations*= Computers Chem% Engng%
#@B0I! #$$#!* IBC0IIB%
-a+le 1% Partial P5(6)A-7 )odel .or the 7ydrodeal/ylation o. )esitylene
(ine Statement* G Comment
1 dC7! ' dtau! H r1Or# G7ydrogen concentration l+0mol'.tPD!
# C7$! H $%$#1
D dC)! ' dtau! H r1 G)esitylene concentration l+0mol'.tPD!
B C)$! H $%$1$I
I dCX! ' dtau! H 0r1Or# G)0;ylene concentration l+0mol'.tPD!
@ CX$! H $
C r1H0/1QC)QC7P$%I GAeaction rate 1 l+0mol'.tPD'h!
8 r#H0/#QCXQC7P$%I GAeaction rate # l+0mol'.tPD'h!
? /1HII%# GSpeci.ic reaction rate 1 .tPD'l+0mol!P$%I'h!
1$ /#HD$%# GSpeci.ic reaction rate # .tPD'l+0mol!P$%I'h!
11 v$HBC@ G&olumetric .eed rate .tPD'hr!
1# >;HCXQv$ G m0;ylene outlet .low rate mol'h!
1D &HtauQv$ GAeactor volume .tPD!
1B tau$! H $ G Space time hr!
1I tau.! H $%I
>igure 1 )olar >low Aate Pro.ile in a P>A