18

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