A Collection of Ten Numerical Problems in Chemical Engineering

Page 1
ABSTRACT

Current personal computers provi de excepti onal computi ng capabi l i ti es to engi neer-
i ng students that can greatl y i mprove speed and accuracy duri ng sophi sti cated prob-
l em sol vi ng. The need to actual l y create programs for mathemati cal probl em sol vi ng
has been reduced i f not el i mi nated by avai l abl e mathemati cal software packages.
Thi s paper summari zes a col l ecti on of ten typi cal probl ems from throughout the
chemi cal engi neeri ng curri cul um that requi res numeri cal sol uti ons. These probl ems
i nvol ve most of the standard numeri cal methods fami l i ar to undergraduate engi neer-
i ng students. Compl ete probl em sol uti on sets have been generated by experi enced
users i n si x of the l eadi ng mathemati cal software packages. These detai l ed sol uti ons
i ncl udi ng a wri te up and the el ectroni c l es for each package are avai l abl e through
the I NTERNET at www.che.utexas.edu/cache and vi a FTP from ftp.engr.uconn.edu/
pub/ASEE/. The wri tten materi al s i l l ustrate the di fferences i n these mathemati cal
software packages. The el ectroni c l es al l ow hands-on experi ence wi th the packages
duri ng executi on of the actual software packages. Thi s paper and the provi ded
resources shoul d be of consi derabl e val ue duri ng mathemati cal probl em sol vi ng and/
or the sel ecti on of a package for cl assroom or personal use.

iNTRODUCTION

Sessi on 12 of the Chemi cal Engi neeri ng Summer School

*

at Snowbi rd, Utah on

*

The Ch. E. Summer School was sponsored by the Chemi cal Engi neeri ng Di vi si on of the Ameri can
Soci ety for Engi neeri ng Educati on.

Mi chael B. Cutl i p, Department of Chemi cal Engi neeri ng, Box U-222, Uni versi ty
of Connecti cut, Storrs, CT 06269-3222 (mcutl i p@uconnvm.uconn.edu)
John J. Hwal ek, Department of Chemi cal Engi neeri ng, Uni versi ty of Mai ne,
Orono, ME 04469 (hwal ek@mai ne.mai ne.edu)
H. Eri c Nuttal l , Department of Chemi cal and Nucl ear Engi neeri ng, Uni versi ty
of New Mexi co, Al buquerque, NM 87134-1341 (nuttal l @unm.edu)
Mordechai Shacham, Department of Chemi cal Engi neeri ng, Ben-Guri on Uni -
versi ty of the Negev, Beer Sheva, I srael 84105 (shacham@bgumai l .bgu.ac.i l )
Joseph Brul e, John Wi dmann, Tae Han, and Bruce Fi nl ayson, Department of
Chemi cal Engi neeri ng, Uni versi ty of Washi ngton, Seattl e, WA 98195-1750
(nl ayson@cheme.washi ngton.edu)
Edward M. Rosen, EMR Technol ogy Group, 13022 Musket Ct., St. Loui s, MO
63146 (EMRose@compuserve.com)
Ross Tayl or, Department of Chemi cal Engi neeri ng, Cl arkson Uni versi ty, Pots-
dam, NY 13699-5705 (tayl or@sun.soe.cl arkson.edu)

A COLLECTION OF TEN NUMERICAL PROBLEMS IN
CHEMICAL ENGINEERING SOLVED BY VARIOUS
MATHEMATICAL SOFTWARE PACKAGES
Page 2

A COLLECTION OF TEN NUMERICAL PROBLEMS

August 13, 1997 was concerned wi th The Use of Mathemati cal Software i n Chemi cal Engi neeri ng.
Thi s sessi on provi ded a major overvi ew of three major mathemati cal software packages (MathCAD,
Mathemati ca, and POLYMATH), and a set of ten probl ems was di stri buted that uti l i zes the basi c
numeri cal methods i n probl ems that are appropri ate to a vari ety of chemi cal engi neeri ng subject
areas. The probl ems are ti tl ed accordi ng to the chemi cal engi neeri ng pri nci pl es that are used, and the
numeri cal methods requi red by the mathemati cal model i ng effort are i denti ed. Thi s probl em set i s
summari zed i n Tabl e 1.

* Probl em ori gi nal l y suggested by H. S. Fogl er of the Uni versi ty of Mi chi gan
** Probl em preparati on assi stance by N. Brauner of Tel -Avi v Uni versi ty

Table 1

Problem Set for Use with Mathematical Software Packages

SUBJECT AREA PROBLEM TITLE
MATHEMATICAL
MODEL PROBLEM

I ntroducti on to
Ch. E.
Mol ar Vol ume and Compressi bi l i ty Factor
from Van Der Waal s Equati on
Si ngl e Nonl i near
Equati on
1
I ntroducti on to
Ch. E.
Steady State Materi al Bal ances on a Sep-
arati on Trai n*
Si mul taneous Li n-
ear Equati ons
2
Mathemati cal
Methods
Vapor Pressure Data Representati on by
Pol ynomi al s and Equati ons
Pol ynomi al Fi t-
ti ng, Li near and
Nonl i near Regres-
si on
3
Thermodynami cs Reacti on Equi l i bri um for Mul ti pl e Gas
Phase Reacti ons*
Si mul taneous
Nonl i near Equa-
ti ons
4
Fl ui d Dynami cs Termi nal Vel oci ty of Fal l i ng Parti cl es Si ngl e Nonl i near
Equati on
5
Heat Transfer Unsteady State Heat Exchange i n a
Seri es of Agi tated Tanks*
Si mul taneous
ODEs wi th known
i ni ti al condi ti ons.
6
Mass Transfer Di ffusi on wi th Chemi cal Reacti on i n a
One Di mensi onal Sl ab
Si mul taneous
ODEs wi th spl i t
boundary condi -
ti ons.
7
Separati on
Processes
Bi nary Batch Di sti l l ati on** Si mul taneous Di f-
ferenti al and Non-
l i near Al gebrai c
Equati ons
8
Reacti on
Engi neeri ng
Reversi bl e, Exothermi c, Gas Phase Reac-
ti on i n a Catal yti c Reactor*
Si mul taneous
ODEs and Al ge-
brai c Equati ons
9
Process Dynami cs
and Control
Dynami cs of a Heated Tank wi th PI Tem-
perature Control **
Si mul taneous Sti ff
ODEs
10

Page 3

ADDITIONAL CONTRIBUTED SOLUTION SETS

After the ASEE Summer School , three more sets of sol uti ons were provi ded by authors who had
consi derabl e experi ence wi th addi ti onal mathemati cal software packages. The current total i s now si x
packages, and the packages (l i sted al phabeti cal l y) and authors are gi ven bel ow.
Excel - Edward M. Rosen, EMR Technol ogy Group
Mapl e - Ross Tayl or, Cl arkson Uni versi ty
MathCAD - John J. Hwal ek, Uni versi ty of Mai ne
MATLAB - Joseph Brul e, John Wi dmann, Tae Han, and Bruce Fi nl ayson, Department of Chemi -
cal Engi neeri ng, Uni versi ty of Washi ngton
Mathemati ca - H. Eri c Nuttal l , Uni versi ty of New Mexi co
POLYMATH - Mi chael B. Cutl i p, Uni versi ty of Connecti cut and Mordechai Shacham, Ben-
Guri on Uni versi ty of the Negev
The compl ete probl em set has now been sol ved wi th the fol l owi ng mathemati cal software pack-
ages: Excel

*

, Mapl e

, MathCAD

, MATLAB

, Mathemati ca

#

, and Pol ymath

. As a servi ce to the aca-
demi c communi ty, the CACHE Corporati on

**

provi des thi s probl em set as wel l as the i ndi vi dual
package wri teups and probl em sol uti on l es for downl oadi ng on the WWW at http://
www.che.utexas.edu/cache/. The probl em set and detai l s of the vari ous sol uti ons (about 300 pages) are
gi ven i n separate documents as Adobe PDF l es. The probl em sol uti on l es can be executed wi th the
parti cul ar mathemati cal software package. Al ternatel y, al l of these materi al s can al so be obtai ned
from an FTP si te at the Uni versi ty of Connecti cut: ftp.engr.uconn.edu/pub/ASEE/

USE OF THE PROBLEM SET

The compl ete probl em wri teups from the vari ous packages al l ow potenti al users to exami ne the
detai l ed treatment of a vari ety of typi cal probl ems. Thi s method of presentati on shoul d i ndi cate the
conveni ence and strengths/weaknesses of each of the mathemati cal software packages. The probl em
l es can be executed wi th the correspondi ng software package to obtai n a sense of the package opera-
ti on. Parameters can be changed, and the probl ems can be resol ved. These acti vi ti es shoul d be very
hel pful i n the eval uati on and sel ecti on of appropri ate software packages for personal or educati onal
use.
Addi ti onal l y attracti ve for engi neeri ng facul ty i s that i ndi vi dual probl ems from the probl em set
can be easi l y i ntegrated i nto exi sti ng coursework. Probl em vari ati ons or even open-ended probl ems
can qui ckl y be created. Thi s probl em set and the vari ous wri teups shoul d be hel pful to engi neeri ng
facul ty who are conti nual l y faced wi th the sel ecti on of a mathemati cal probl em sol vi ng package for

*

Excel i s a trademark of Mi crosoft Corporati on (http://www.mi crosoft.com)

Mapl e i s a trademark of Waterl oo Mapl e, I nc. (http://mapl esoft.com)

MathCAD i s a trademark of Mathsoft, I nc. (http://www.mathsoft.com)

MATLAB i s a trademark of The Math Works, I nc. (http://www.mathworks.com)

#

Mathemati ca i s a trademark of Wol fram Research, I nc. (http://www.wol fram.com)

POLYMATH i s copyri ghted by M. B. Cutl i p and M. Shacham (http://www.che.utexas/cache/)

**

The CACHE Corporati on i s non-prot educati onal corporati on supported by most chemi cal engi neeri ng departments
and many chemi cal corporati on. CACHE stands for computer ai des for chemi cal engi neeri ng. CACHE can be contacted
at P. O. Box 7939, Austi n, TX 78713-7939, Phone: (512)471-4933 Fax: (512)295-4498, E-mai l : cache@uts.cc.utexas.edu,
I nternet: http://www.che.utexas/cache/
Page 4


use i n conjuncti on wi th thei r courses.

THE TEN PROBLEM SET

The compl ete probl em set i s gi ven i n the Appendi x to thi s paper. Each probl em statement careful l y
i denti es the numeri cal methods used, the concepts uti l i zed, and the general probl em content.

APPENDIX

(

Note to Reviewers

- The Appendi x whi ch fol l ows can ei ther be pri nted wi th the arti cl e or provi ded
by the authors as a Acrobat PDF l e for the di sk whi ch normal l y accompani es the CAEE Journal . Fi l e
si ze for the PDF document i s about 135 Kb.)

Page 5

1. M

OLAR

V

OLUME AND

C

OMPRESSIBILITY

F

ACTOR

FROM

V

AN

D

ER

W

AALS

E

QUATION
1.1 Numerical Methods

Sol uti on of a si ngl e nonl i near al gebrai c equati on.

1.2 Concepts Utilized

Use of the van der Waal s equati on of state to cal cul ate mol ar vol ume and compressi bi l i ty factor for a
gas.

1.3 Course Useage

I ntroducti on to Chemi cal Engi neeri ng, Thermodynami cs.

1.4 Problem Statement

The i deal gas l aw can represent the pressure-vol ume-temperature (PVT) rel ati onshi p of gases onl y at
l ow (near atmospheri c) pressures. For hi gher pressures more compl ex equati ons of state shoul d be
used. The cal cul ati on of the mol ar vol ume and the compressi bi l i ty factor usi ng compl ex equati ons of
state typi cal l y requi res a numeri cal sol uti on when the pressure and temperature are speci ed.
The van der Waal s equati on of state i s gi ven by

(1)

where

(2)

and

(3)

The vari abl es are dened by

P =

pressure i n atm

V

= mol ar vol ume i n l i ters/g-mol

T =

temperature i n K

R

= gas constant (

R

= 0.08206 atm

.

l i ter/g-mol

.

K)

T

c

= cri ti cal temperature (405.5 K for ammoni a)

P

c

= cri ti cal pressure (111.3 atm for ammoni a)
P
a
V
2
------- +

V b ( ) RT =
a
27
64
------
R
2
T
c
2
P
c
--------------

=
b
RT
c
8P
c
----------- =
Page 6


Reduced pressure i s dened as

(4)

and the compressi bi l i ty factor i s gi ven by

(5)
P
r
P
P
c
------ =
Z
PV
RT
--------- =
(a) Cal cul ate the mol ar vol ume and compressi bi l i ty factor for gaseous ammoni a at a pressure
P = 56 atm and a temperature T = 450 K usi ng the van der Waal s equati on of state.
(b) Repeat the cal cul ati ons for the fol l owi ng reduced pressures: P
r
= 1, 2, 4, 10, and 20.
(c) How does the compressi bi l i ty factor vary as a functi on of P
r
.?

Page 7

2. S

TEADY

S

TATE

M

ATERIAL

B

ALANCES ON A

S

EPARATION

T

RAIN

Sol uti on of si mul taneous l i near equati ons.


Materi al bal ances on a steady state process wi th no recycl e.

2.3 Course Useage

I ntroducti on to Chemi cal Engi neeri ng.


Xyl ene, styrene, tol uene and benzene are to be separated wi th the array of di sti l l ati on col umns that i s
shown bel ow where F, D, B, D1, B1, D2 and B2 are the mol ar ow rates i n mol /mi n.
15% Xyl ene
25% Styrene
40% Tol uene
20% Benzene
F=70 mol /mi n
D
B
D
1
B
1
D
2
B
2
{
{
{
{
7% Xyl ene
4% Styrene
54% Tol uene
35% Benzene
18% Xyl ene
24% Styrene
42% Tol uene
16% Benzene
15% Xyl ene
10% Styrene
54% Tol uene
21% Benzene
24% Xyl ene
65% Styrene
10% Tol uene
1% Benzene
#1
#2
#3
Figure 1 Separati on Trai n
Page 8


Materi al bal ances on i ndi vi dual components on the overal l separati on trai n yi el d the equati on set

(6)

Overal l bal ances and i ndi vi dual component bal ances on col umn #2 can be used to determi ne the
mol ar ow rate and mol e fracti ons from the equati on of stream D from

(7)

where X

Dx

= mol e fracti on of Xyl ene, X

Ds

= mol e fracti on of Styrene, X

Dt

= mol e fracti on of Tol uene,
and X

Db

= mol e fracti on of Benzene.
Si mi l arl y, overal l bal ances and i ndi vi dual component bal ances on col umn #3 can be used to
determi ne the mol ar ow rate and mol e fracti ons of stream B from the equati on set

(8)
Xyl ene: 0.07D
1
0.18B
1
0.15D
2
0.24B
2
0.15 70 = + + +
Styrene: 0.04D
1
0.24B
1
0.10D
2
0.65B
2
0.25 70 = + + +
Tol uene: 0.54D
1
0.42B
1
0.54D
2
0.10B
2
0.40 70 = + + +
Benzene: 0.35D
1
0.16B
1
0.21D
2
0.01B
2
0.20 70 = + + +
Mol ar Fl ow Rates: D = D
1
+ B
1
Xyl ene: X
Dx
D = 0.07D
1
+ 0.18B
1
Styrene: X
Ds
D = 0.04D
1
+ 0.24B
1
Tol uene: X
Dt
D = 0.54D
1
+ 0.42B
1
Benzene: X
Db
D = 0.35D
1
+ 0.16B
1
Mol ar Fl ow Rates: B = D
2
+ B
2
Xyl ene: X
Bx
B = 0.15D
2
+ 0.24B
2
Styrene: X
Bs
B = 0.10D
2
+ 0.65B
2
Tol uene: X
Bt
B = 0.54D
2
+ 0.10B
2
Benzene: X
Bb
B = 0.21D
2
+ 0.01B
2
(a) Cal cul ate the mol ar ow rates of streams D
1
, D
2
, B
1
and B
2
.
(b) Determi ne the mol ar ow rates and composi ti ons of streams B and D.
A COLLECTION OF TEN NUMERICAL PROBLEMS Page 9
3. VAPOR PRESSURE DATA REPRESENTATION BY POLYNOMIALS AND EQUATIONS
Regressi on of pol ynomi al s of vari ous degrees. Li near regressi on of mathemati cal model s wi th vari abl e
transformati ons. Nonl i near regressi on.
Use of pol ynomi al s, a modi ed Cl ausi us-Cl apeyron equati on, and the Antoi ne equati on to model
vapor pressure versus temperature data
3.3 Course Useage
Mathemati cal Methods, Thermodynami cs.
Tabl e (2) presents data of vapor pressure versus temperature for benzene. Some desi gn cal cul ati ons
requi re these data to be accuratel y correl ated by vari ous al gebrai c expressi ons whi ch provi de P i n
mmHg as a functi on of T i n C.
A si mpl e pol ynomi al i s often used as an empi ri cal model i ng equati on. Thi s can be wri tten i n gen-
eral form for thi s probl em as
(9)
where a
0
... a
n
are the parameters (coefci ents) to be determi ned by regressi on and n i s the degree of
the pol ynomi al . Typi cal l y the degree of the pol ynomi al i s sel ected whi ch gi ves the best data represen-
Table 2 Vapor Pressure of Benzene (Perry
3
)
Temperature, T
(
o
C)
Pressure, P
(mm Hg)
-36.7 1
-19.6 5
-11.5 10
-2.6 20
+7.6 40
15.4 60
26.1 100
42.2 200
60.6 400
80.1 760
P a
0
a
1
T a
2
T
2
a
3
T
3
...+a
n
T
n
+ + + + =
Page 10 A COLLECTION OF TEN NUMERICAL PROBLEMS
tati on when usi ng a l east-squares objecti ve functi on.
The Cl ausi us-Cl apeyron equati on whi ch i s useful for the correl ati on of vapor pressure data i s
gi ven by
(10)
where P i s the vapor pressure i n mmHg and T i s the temperature i n C. Note that the denomi nator i s
just the absol ute temperature i n K. Both A and B are the parameters of the equati on whi ch are typi -
cal l y determi ned by regressi on.
The Antoi ne equati on whi ch i s wi del y used for the representati on of vapor pressure data i s gi ven
by
(11)
where typi cal l y P i s the vapor pressure i n mmHg and T i s the temperature i n C. Note that thi s equa-
ti on has parameters A, B, and C whi ch must be determi ned by nonl i near regressi on as i t i s not possi -
bl e to l i neari ze thi s equati on. The Antoi ne equati on i s equi val ent to the Cl ausi us-Cl apeyron equati on
when C = 273.15.
P ( ) l og A
B
T 273.15 +
--------------------------- =
P ( ) l og A
B
T C +
--------------- =
(a) Regress the data wi th pol ynomi al s havi ng the form of Equati on (9). Determi ne the degree of
pol ynomi al whi ch best represents the data.
(b) Regress the data usi ng l i near regressi on on Equati on (10), the Cl ausi us-Cl apeyron equati on.
(c) Regress the data usi ng nonl i near regressi on on Equati on (11), the Antoi ne equati on.
4. REACTION EQUILIBRIUM FOR MULTIPLE GAS PHASE REACTIONS
Sol uti on of systems of nonl i near al gebrai c equati ons.
Compl ex chemi cal equi l i bri um cal cul ati ons i nvol vi ng mul ti pl e reacti ons.
4.3 Course Useage
Thermodynami cs or Reacti on Engi neeri ng.
The fol l owi ng reacti ons are taki ng pl ace i n a constant vol ume, gas-phase batch reactor.
A system of al gebrai c equati ons descri bes the equi l i bri um of the above reacti ons. The nonl i near
equi l i bri um rel ati onshi ps uti l i ze the thermodynami c equi l i bri um expressi ons, and the l i near rel ati on-
shi ps have been obtai ned from the stoi chi ometry of the reacti ons.
(12)
I n thi s equati on set and are concentrati ons of the vari ous speci es at
equi l i bri um resul ti ng from i ni ti al concentrati ons of onl y C
A0
and C
B0
. The equi l i bri um constants K
C1
,
K
C2
and K
C3
have known val ues.
A B + C D +
B C X Y + +
A X Z +
K
C1
C
C
C
D
C
A
C
B
---------------- = K
C2
C
X
C
Y
C
B
C
C
----------------- = K
C3
C
Z
C
A
C
X
----------------- =
C
A
C
A0
C
D
C
Z
= C
B
C
B0
C
D
C
Y
=
C
C
C
D
C
Y
= C
Y
C
X
C
Z
+ =
C
A
C
B
C
C
C
D
C
X
C
Y
, , , , , C
Z
Sol ve thi s system of equati ons when C
A0
= C
B0
= 1.5, , and
starti ng from four sets of i ni ti al esti mates.
(a)
(b)
(c)
K
C1
1.06 = K
C2
2.63 = K
C3
5 =
C
D
C
X
C
Z
0 = = =
C
D
C
X
C
Z
1 = = =
C
D
C
X
C
Z
10 = = =
5. TERMINAL VELOCITY OF FALLING PARTICLES
Sol uti on of a si ngl e nonl i near al gebrai c equati on..
Cal cul ati on of termi nal vel oci ty of sol i d parti cl es fal l i ng i n ui ds under the force of gravi ty.
5.3 Course Useage
Fl ui d dynami cs.
A si mpl e force bal ance on a spheri cal parti cl e reachi ng termi nal vel oci ty i n a ui d i s gi ven by
(13)
where i s the termi nal vel oci ty i n m/s, g i s the accel erati on of gravi ty gi ven by g = 9.80665 m/s
2
,
i s the parti cl es densi ty i n kg/m
3
, i s the ui d densi ty i n kg/m
3
, i s the di ameter of the spheri cal
parti cl e i n m and C
D
i s a di mensi onl ess drag coefci ent.
The drag coefci ent on a spheri cal parti cl e at termi nal vel oci ty vari es wi th the Reynol ds number
(Re) as fol l ows (pp. 5-63, 5-64 i n Perry
3
).
(14)
(15)
(16)
(17)
where and i s the vi scosi ty i n Pas or kg/ms.

v
t
4g
p
( )D
p
3C
D
------------------------------------ - =
v
t

p
D
p
C
D
24
Re
------- = for Re 0.1 <
C
D
24
Re
------- 1 0.14Re
0.7
+ ( ) = for 0.1 Re 1000
C
D
0.44 = for 1000 Re 350000 <
C
D
0.19 8
4
10 Re = for 350000 Re <
Re D
p
v
t
=
(a) Cal cul ate the termi nal vel oci ty for parti cl es of coal wi th
p
= 1800 kg/m
3
and =
0.20810
-3
m fal l i ng i n water at T = 298.15 K where = 994.6 kg/m
3
and = 8.93110
4
kg/
ms.
(b) Esti mate the termi nal vel oci ty of the coal parti cl es i n water wi thi n a centri fugal separator
where the accel erati on i s 30.0 g.
D
p

6. HEAT EXCHANGE IN A SERIES OF TANKS
Sol uti on of si mul taneous rst order ordi nary di fferenti al equati ons.
Unsteady state energy bal ances, dynami c response of wel l mi xed heated tanks i n seri es.
6.3 Course Useage
Heat Transfer.
Three tanks i n seri es are used to preheat a mul ti component oi l sol uti on before i t i s fed to a di sti l l ati on
col umn for separati on as shown i n Fi gure (2). Each tank i s i ni ti al l y l l ed wi th 1000 kg of oi l at 20C.
Saturated steam at a temperature of 250C condenses wi thi n coi l s i mmersed i n each tank. The oi l i s
fed i nto the rst tank at the rate of 100 kg/mi n and overows i nto the second and the thi rd tanks at
the same ow rate. The temperature of the oi l fed to the rst tank i s 20C. The tanks are wel l mi xed
so that the temperature i nsi de the tanks i s uni form, and the outl et stream temperature i s the temper-
ature wi thi n the tank. The heat capaci ty, C
p
, of the oi l i s 2.0 KJ/kg. For a parti cul ar tank, the rate at
whi ch heat i s transferred to the oi l from the steam coi l i s gi ven by the expressi on
(18)
where UA = 10 kJ/mi nC i s the product of the heat transfer coefci ent and the area of the coi l for
each tank, T = temperature of the oi l i n the tank i n , and Q = rate of heat transferred i n kJ/mi n.
Energy bal ances can be made on each of the i ndi vi dual tanks. I n these bal ances, the mass ow
rate to each tank wi l l remai n at the same xed val ue. Thus W =W
1
=W
2
=W
3
. The mass i n each tank
wi l l be assumed constant as the tank vol ume and oi l densi ty are assumed to be constant. Thus M =
M
1
=M
2
=M
3
. For the rst tank, the energy bal ance can be expressed by
Accumul ati on = I nput - Output
(19)
Note that the unsteady state mass bal ance i s not needed for tank 1 or any other tanks si nce the mass
Q UA T
steam
T ( ) =
C
T
0
=20
o
C
W
1
=100 kg/mi n
Steam
T
1
Steam
T
2
Steam
T
3
T
1
T
2
T
3
Figure 2 Seri es of Tanks for Oi l Heati ng
MC
p
dT
1
dt
---------- - WC
p
T
0
UA T
steam
T
1
( ) WC
p
T
1
+ =
i n each tank does not change wi th ti me. The above di fferenti al equati on can be rearranged and expl i c-
i tl y sol ved for the deri vati ve whi ch i s the usual format for numeri cal sol uti on.
(20)
Si mi l arl y for the second tank
(21)
For the thi rd tank
(22)
dT
1
dt
---------- - WC
p
T
0
T
1
( ) UA T
steam
T
1
( ) + [ ] MC
p
( ) =
dT
2
dt
---------- - WC
p
T
1
T
2
( ) UA T
steam
T
2
( ) + [ ] MC
p
( ) =
dT
3
dt
---------- - WC
p
T
2
T
3
( ) UA T
steam
T
3
( ) + [ ] MC
p
( ) =
Determi ne the steady state temperatures i n al l three tanks. What ti me i nterval wi l l be requi red
for T
3
to reach 99% of thi s steady state val ue duri ng startup?
7. DIFFUSION WITH CHEMICAL REACTION IN A ONE DIMENSIONAL SLAB
Sol uti on of second order ordi nary di fferenti al equati ons wi th two poi nt boundary condi ti ons.
Methods for sol vi ng second order ordi nary di fferenti al equati ons wi th two poi nt boundary val ues typ-
i cal l y used i n transport phenomena and reacti on ki neti cs.
7.3 Course Useage
Transport Phenomena and Reacti on Engi neeri ng.
The di ffusi on and si mul taneous rst order i rreversi bl e chemi cal reacti on i n a si ngl e phase contai ni ng
onl y reactant A and product B resul ts i n a second order ordi nary di fferenti al equati on gi ven by
(23)
where C
A
i s the concentrati on of reactant A (kg mol /m
3
), z i s the di stance vari abl e (m), k i s the homo-
geneous reacti on rate constant (s
-1
) and D
AB
i s the bi nary di ffusi on coefci ent (m
2
/s). A typi cal geom-
etry for Equati on (23) i s that of a one di mensi on l ayer whi ch has i ts surface exposed to a known
concentrati on and al l ows no di ffusi on across i ts bottom surface. Thus the i ni ti al and boundary condi -
ti ons are
(24)
(25)
where C
A0
i s the constant concentrati on at the surface (z = 0) and there i s no transport across the bot-
tom surface (z = L) so the deri vati ve i s zero.
Thi s di fferenti al equati on has an anal yti cal sol uti on gi ven by
(26)
z
2
2
d
d C
A k
D
AB
------------C
A
=
C
A
C
A0
for z = 0 =
z d
dC
A
0 for z = L =
C
A
C
A0
L k D
AB
( ) 1 z L ( ) [ ] cosh
L k D
AB
( ) cosh
---------------------------------------------------------------------------- - =

(a) Numeri cal l y sol ve Equati on (23) wi th the boundary condi ti ons of (24) and (25) for the case
where C
A0
= 0.2 kg mol /m
3
, k = 10
-3
s
-1
, D
AB
= 1.2 10
-9
m
2
/s, and L = 10
-3
m. Thi s sol uti on
shoul d uti l i zed an ODE sol ver wi th a shooti ng techni que and empl oy Newtons method or
some other techni que for convergi ng on the boundary condi ti on gi ven by Equati on (25).
(b) Compare the concentrati on prol es over the thi ckness as predi cted by the numeri cal sol u-
ti on of (a) wi th the anal yti cal sol uti on of Equati on (26).
8. BINARY BATCH DISTILLATION
Sol uti on of a system of equati ons compri sed of ordi nary di fferenti al equati ons and nonl i near
al gebrai c equati ons.
Batch di sti l l ati on of an i deal bi nary mi xture.
8.3 Course Useage
Separati on Processes.
For a bi nary batch di sti l l ati on process i nvol vi ng two components desi gnated 1 and 2, the mol es of l i q-
ui d remai ni ng, L, as a functi on of the mol e fracti on of the component 2, x
2
, can be expressed by the fol -
l owi ng equati on
(27)
where k
2
i s the vapor l i qui d equi l i bri um rati o for component 2. I f the system may be consi dered i deal ,
the vapor l i qui d equi l i bri um rati o can be cal cul ated from where P
i
i s the vapor pressure of
component i and P i s the total pressure.
A common vapor pressure model i s the Antoi ne equati on whi ch uti l i zes three parameters A, B,
and C for component i as gi ven bel ow where T i s the temperature i n C.
(28)
The temperature i n the batch sti l l fol l ow the bubbl e poi nt curve. The bubbl e poi nt temperature
i s dened by the i mpl i ci t al gebrai c equati on whi ch can be wri tten usi ng the vapor l i qui d equi l i bri um
rati os as
(29)
Consi der a bi nary mi xture of benzene (component 1) and tol uene (component 2) whi ch i s to be
consi dered as i deal . The Antoi ne equati on constants for benzene are A
1
= 6.90565, B
1
= 1211.033 and
C
1
= 220.79. For tol uene A
2
= 6.95464, B
2
= 1344.8 and C
2
= 219.482 (Dean
1
). P i s the pressure i n mm
Hg and T the temperature i n C.
dL
dx
2
---------
L
x
2
k
2
1 ( )
------------------------- - =
k
i
P
i
P =
P
i
10
A
B
T C +
---------------

=
k
1
x
1
k
2
x
2
+ 1 =
The batch di sti l l ati on of benzene (component 1) and tol uene (component 2) mi xture i s bei ng car-
ri ed out at a pressure of 1.2 atm. I ni ti al l y, there are 100 mol es of l i qui d i n the sti l l , compri sed of
60% benzene and 40% tol uene (mol e fracti on basi s). Cal cul ate the amount of l i qui d remai ni ng i n
the sti l l when concentrati on of tol uene reaches 80%.
9. REVERSIBLE, EXOTHERMIC, GAS PHASE REACTION IN A CATALYTIC REACTOR
Si mul taneous ordi nary di fferenti al equati ons wi th known i ni ti al condi ti ons.
Desi gn of a gas phase catal yti c reactor wi th pressure drop for a rst order reversi bl e gas phase reac-
ti on.
9.3 Course Useage
Reacti on Engi neeri ng
The el ementary gas phase reacti on i s carri ed out i n a packed bed reactor. There i s a heat
exchanger surroundi ng the reactor, and there i s a pressure drop al ong the l ength of the reactor.
The vari ous parameters val ues for thi s reactor desi gn probl em are summari zed i n Tabl e (3).
Table 3 Parameter Values for Problem 9.
C
PA
= 40.0 J/g-mol
.
K R = 8.314 J/g-mol
.
K
C
PC
= 80.0 J/g-mol
.
K F
A0
= 5.0 g-mol /mi n
= - 40,000 J/g-mol Ua = 0.8 J/kg
.
mi n
.
K
E
A
= 41,800 J/g-mol
.
K T
a
= 500 K
k = 0.5 dm
6
/kgmi nmol @ 450 K = 0.015 kg
-1
K
C
= 25,000 dm
3
/g-mol @ 450 K P
0
= 10 atm
C
A0
= 0.271 g-mol /dm
3
y
A0
= 1.0 (Pure A feed)
T
0
= 450 K
2A C
q
q
T
a
T
a
F
A0
T
0
X
T
Figure 3 Packed Bed Catal yti c Reactor
H
R

Addition Information
The notati on used here and the fol l owi ng equati ons and rel ati onshi ps for thi s parti cul ar probl em are
adapted from the textbook by Fogl er.
2
The probl em i s to be worked assumi ng pl ug ow wi th no radi al
gradi ents of concentrati ons and temperature at any l ocati on wi thi n the catal yst bed. The reactor
desi gn wi l l use the conversi on of A desi gnated by X and the temperature T whi ch are both functi ons of
l ocati on wi thi n the catal yst bed speci ed by the catal yst wei ght W.
The general reactor desi gn expressi on for a catal yti c reacti on i n terms of conversi on i s a mol e
bal ance on reactant A gi ven by
(30)
The si mpl e catal yti c reacti on rate expressi on for thi s reversi bl e reacti on i s
(31)
where the rate constant i s based on reactant A and fol l ows the Arrheni us expressi on
(32)
and the equi l i bri um constant vari ati on wi th temperature can be determi ned from vant Hoff s equa-
ti on wi th
(33)
The stoi chi ometry for and the stoi chi ometri c tabl e for a gas al l ow the concentrati ons to
be expressed as a functi on of conversi on and temperature whi l e al l owi ng for vol umetri c changes due
to decrease i n mol es duri ng the reacti on. Therefore
(34)
and
(35)
(a) Pl ot the conversi on (X), reduced pressure (y) and temperature (T 10
-3
) al ong the reactor
from W = 0 kg up to W = 20 kg.
(b) Around 16 kg of catal yst you wi l l observe a knee i n the conversi on prol e. Expl ai n why thi s
knee occurs and what parameters affect the knee.
(c) Pl ot the concentrati on prol es for reactant A and product C from W = 0 kg up to W = 20 kg.
F
A0
dX
dW
--------- r'
A
=
r'
A
k C
A
2
C
C
K
C
-------- =
k k @T=450K ( )
E
A
R
--------
1
450
-------- -
1
T
---- exp =
C
P
0 =
K
C
K
C
@T=450K ( )
H
R
R
-------------
1
450
-------- -
1
T
---- exp =
2A C
C
A
C
A0
1 X
1 X +
-----------------

P
P
0
------
T
0
T
------ C
A0
1 X
1 0.5X
--------------------- -

y
T
0
T
------ = =
y
P
P
0
------ =
C
C
0.5C
A0
X
1 0.5X
------------------------

y
T
0
T
------ =
The pressure drop can be expressed as a di fferenti al equati on (see Fogl er
2
for detai l s)
(36)
or
(37)
The general energy bal ance may be wri tten at
(38)
whi ch for onl y reactant A i n the reactor feed si mpl i es to
(39)
d
P
P
0
------

dW
----------------
1 X + ( )
2
-----------------------------
P
0
P
------
T
T
0
------ =
dy
dW
---------
1 0.5X ( )
2y
----------------------------------
T
T
0
------ =
dT
dW
---------
U
a
T
a
T ( ) r'
A
H
R
( ) +
F
A0

i
C
Pi
X C
P
+
( )
--------------------------------------------------------------- =
dT
dW
---------
U
a
T
a
T ( ) r'
A
H
R
( ) +
F
A0
C
PA
( )
--------------------------------------------------------------- =
10. DYNAMICS OF A HEATED TANK WITH PI TEMPERATURE CONTROL
Sol uti on of ordi nary di fferenti al equati ons, generati on of step functi ons, si mul ati on of a proporti onal
i ntegral control l er.
Cl osed l oop dynami cs of a process i ncl udi ng rst order l ag and dead ti me. Pad approxi mati on of ti me
del ay.
10.3 Course Useage
Process Dynami cs and Control
A conti nuous process system consi sti ng of a wel l -sti rred tank, heater and PI temperature control l er i s
depi cted i n Fi gure (4). The feed stream of l i qui d wi th densi ty of i n kg/m
3
and heat capaci ty of C i n
kJ /kgC ows i nto the heated tank at a constant rate of W i n kg/mi n and temperature T
i
i n C. The
vol ume of the tank i s V i n m
3
. I t i s desi red to heat thi s stream to a hi gher set poi nt temperature T
r
i n
C. The outl et temperature i s measured by a thermocoupl e as T
m
i n C, and the requi red heater i nput
q i n kJ/mi n i s adjusted by a PI temperature control l er. The control objecti ve i s to mai ntai n T
0
= T
r
i n
the presence of a change i n i nl et temperature T
i
whi ch di ffers from the steady state desi gn tempera-
ture of T
is
.
V, T
Heater
TC
control l er
PI
Set poi nt
T
r
Feed
W, T
i
, , C
p
q
T
m
Thermocoupl e
W, T
0
, , C
p
Measured
Figure 4 Wel l Mi xed Tank wi th Heater and Temperature Control l er
Modeling and Control Equations
An energy bal ance on the sti rred tank yi el ds
(40)
wi th i ni ti al condi ti on T = T
r
at t = 0 whi ch corresponds to steady state operati on at the set poi nt tem-
perature T
r
..
The thermocoupl e for temperature sensi ng i n the outl et stream i s descri bed by a rst order sys-
tem pl us the dead ti me
d
whi ch i s the ti me for the output ow to reach the measurement poi nt. The
dead ti me expressi on i s gi ven by
(41)
The effect of dead ti me may be cal cul ated for thi s si tuati on by the Pad approxi mati on whi ch i s a rst
order di fferenti al equati on for the measured temperature.
I . C. T
0
= T
r
at t = 0 (steady state) (42)
The above equati on i s used to generated the temperature i nput to the thermocoupl e, T
0
.
The thermocoupl e shi el di ng and el ectroni cs are model ed by a rst order system for the i nput
temperature T
0
gi ven by
I . C. T
m
= T
r
at t = 0 (steady state) (43)
where the thermocoupl e ti me constant
m
i s known.
The energy i nput to the tank, q, as mani pul ated by the proporti onal /i ntegral (PI ) control l er can
be descri bed by
(44)
where K
c
i s the proporti onal gai n of the control l er,
I
i s the i ntegral ti me constant or reset ti me. The q
s
i n the above equati on i s the energy i nput requi red at steady state for the desi gn condi ti ons as cal cu-
l ated by
(45)
The i ntegral i n Equati on (44) can be conveni entl y be cal cul ated by deni ng a new vari abl e as
I . C. errsum = 0 at t = 0 (steady state) (46)
Thus Equati on (44) becomes
(47)
Let us consi der some of the i nteresti ng aspects of thi s system as i t responds to a vari ety of parameter
dT
dt
--------
WC
p
T
i
T ( ) q +
VC
p
--------------------------------------------- =
T
0
t ( ) T t
d
( ) =
dT
0
dt
---------- - T T
0

d
2
-----

dT
dt
--------

d
----- =
dT
m
dt
------------
T
0
T
m
m
--------------------- =
q q
s
K
c
T
r
T
m
( )
K
c
I
------- T
r
T
m
( ) t d
0
t
+ + =
q
s
WC
p
T
r
T
i s
( ) =
t d
d
errsum ( ) T
r
T
m
=
q q
s
K
c
T
r
T
m
( )
K
c
I
------- errsum ( ) + + =
and operati onal changes.The numeri cal val ues of the system and control parameters i n Tabl e (4) wi l l
be consi dered as l eadi ng to basel i ne steady state operati on.
Table 4 Baseline System and Control Parameters for Problem 10
VC
p
= 4000 kJ/C WC
p
= 500 kJ/mi nC
T
is
= 60 C T
r
= 80 C
d
= 1 mi n
m
= 5 mi n
K
c
= 50 kJ/mi nC
I
= 2 mi n
(a) Demonstrate the open l oop performance (set K
c
= 0) of thi s system when the system i s i ni -
ti al l y operati ng at desi gn steady state at a temperature of 80C, and i nl et temperature T
i
i s sud-
denl y changed to 40C at ti me t = 10 mi n. Pl ot the temperatures T, T
0
, and T
m
to steady state,
and veri fy that Pad approxi mati on for 1 mi n of dead ti me gi ven i n Equati on (42) i s worki ng
properl y.
(b) Demonstrate the cl osed l oop performance of the system for the condi ti ons of part (a) and the
basel i ne parameters from Tabl e (4). Pl ot temperatures T, T
0
, and T
m
to steady state.
(c) Repeat part (b) wi th K
c
= 500 kJ/mi nC.
(d) Repeat part (c) for proporti onal onl y control acti on by setti ng the term K
c
/
I
= 0.
(e) I mpl ement l i mi ts on q (as per Equati on (47)) so that the maxi mum i s 2.6 ti mes the basel i ne
steady state val ue and the mi ni mum i s zero. Demonstrate the system response from basel i ne
steady state for a proporti onal onl y control l er when the set poi nt i s changed from 80C to 90C at
t = 10 mi n. K
c
= 5000 kJ/mi nC. Pl ot q and q
l i m
versus ti me to steady state to demonstrate the l i m-
i ts. Al so pl ot the temperatures T, T
0
, and T
m
to steady state to i ndi cate control l er performance
REFERENCES
1. Dean, A. (Ed.), Langes Handbook of Chemistry, New York: McGraw-Hi l l , 1973.
2. Fogl er, H. S. Elements of Chemical Reaction Engineering, 2nd ed., Engl ewood Cl i ffs, NJ: Prenti ce-Hal l ,
1992.
3. Perry, R.H., Green, D.W., and Mal orey, J.D., Eds. Perrys Chemical Engineers Handbook. New York:
McGraw-Hi l l , 1984.
4. Shacham, M., Brauner; N., and Pozi n, M. Computers Chem Engng., 20, Suppl . pp. S1329-S1334 (1996).

A Collection of Ten Numerical Problems in Chemical Engineering

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