UNIVERSIDAD DE ANTIOQUIA

FACULTAD DE INGENIERIA
DEPARTAMENTO DE INGENIERIA QUÍMICA
CURSO: IQU-458 INGENIERÍA DE LAS REACCIONES QUÍMICAS
Homework 5

Homework assigned on October 29th, 2020

Due on November 5th, 2020

Note: consider the standard temperature as 25 °C.

1. (31%) The progressive chlorination of o- and p-dichlorobenzene (A and B) occurs with second-order
kinetics of the components in liquid phase (A, B, R, T and S), as shown in Figure 1, and it can be
considered as a liquid phase reaction (i.e. neglecting bubbling gases Cl2 and HCl generated in the
system). The desired product 1,2,3- trichlorobenzene R reacts with chlorine to produce S, also
generated from the intermediate T. The initial concentration of B is the half of the initial concentration
of A (CA0 = 2 kmol/m3). The temperature of the feed stream and the volumetric flow is 300 K and 3
m3/h, respectively.

Figure 1. Production of 1,2,3-trichlorobenzene.

a. (9%) Plot the temperature, conversion of reagents and concentration of all species respect to the non-
isothermal CSTR volume. What is the minimum volume of a CSTR required to achieve 90%
conversion of A?

b. (9%) Considering the reaction will be carried out in a non-isothermal PFR with a volume equal to
the minimum CSTR volume to achieve the 90% conversion of A in part a. Plot the temperature,
concentration of all species in liquid phase and conversion of reagents vs. the PFR volume. What is the
maximum concentration of 1,2,3-trichlorobenzene and at which volume and temperature is obtained?

c. (9%) Using the same design parameters of the reactors in part a and b, at what point should the
reaction mixture be emptied if the reaction is carried out in a non-isothermal batch reactor? Plot the
same variables of part b vs time.
d. (4%) Based on the previous results and the reactions, explain which reactor(s) is the best to carry out
the 1,2,3-trichlorobenzene production?

Additional information:

Reaction rate (m3/(kmol.h)):

k 1=3 exp ( −200

T )
Equation 1

k 2=1exp ( −400
T )
Equation 2

k 3=2 exp ( −500

T )
Equation 3

k 4=0.2 exp ( −450

T )
Equation 4

k 5=8 exp ( −900

T )
Equation 5

Standard reaction enthalpies (J/kmol of reagent):

ΔH°rxn 1 = -92.3
ΔH°rxn 2 = -82.0
ΔH°rxn 3 = -73.0
ΔH°rxn 4 = -52.6
ΔH°rxn 5 = -42.3

Heat transfer:

UA = 950 J/(h.K)
Ua = 950/22 J/(m3.h.K)
Ta = 450 K

Heat capacities (J/(kmol.K)):

Cp = 150 (for all the components in liquid phase)

ΔCprxn = 5 (for all the reactions)

2. (32%) You are an engineer who is to design a CSTR for the elementary consecutive gas-phase
reactions, given by Reaction 1 and Reaction 2.
→
A k1 B Reaction 1
 →
B k2 C Reaction 2

The feed conditions and desired product specifications are known, together with the temperature of the
heating medium. It is your job to design the reactor, that is, to specify the reactor volume and the area
of the heating coil inside the reactor.

a. (8%) Calculate the desired operating temperature inside the reactor.

b. (7%) Calculate the volume of the reactor.

c. (7%) Calculate the area of the heating coil.

d. (10%) Find a set of conditions that will give multiple steady states if Reaction 1 is exothermic rather
than endothermic. How many steady states can you find? Make a plot of G(T) vs. R(T) and of T S vs.
T0.

Additional information:

Product:
- The ratio CB/CC is equal to 10.
- 50% of A in the feed is converted.

Feed:
- The feed is gas-phase and pure A.
- The molar flow rate is 0.05 lb mol/s.
- The volumetric flow rate is 7.85 ft3/s.
- The temperature is 400 °F.
- The pressure in the reactor is 4 atm.

Heat capacities:
- Cp's of A, B, and C are all 25 Btu/(lb mol.°F)

Reaction rate:
- A1 = 2x109 s-1
- A2 = 1x1011 s-1
- E1 = 31000 Btu/lb mol
- E2 = 40000 Btu/lb mol
- ΔH°rxn 1 = 15000 Btu/lb mol A reacted
- ΔH°rxn 2 = -20000 Btu/lb mol B reacted

Heat transfer:
- The heating medium is saturated high-pressure steam at 350 °F.
- The overall heat-transfer coefficient between the heating medium and the reaction mixture is
400 Btu/(h.ft2.°F).

3. (34-36%) It is proposed to obtain propanal from ethylene and synthesis gas (Reaction 3) in a CSTR.
 C 2 H 4 (g )+C O(g )+ H 2(g) → C3 H 6 O (l) Reaction 3

The feed consists of an equimolar mixture of ethylene, carbon monoxide and hydrogen, the total molar
flow of feed is 43/30 mol/s to 100 °C. The heat that is removed from the reactor is 73.8453 kW.

The reaction is carried out such that there is no accumulation of mass within the reactor, with a reaction
capacity of 100 L. The Arrhenius constants are E = 12.4 kJ/mol y k0 = 320 L/(mol.s). Consider a 100%
conversion and that the density of the propanal does not change significantly with temperature,
maintaining a value of 693.4725 kg/m3.

The reaction rate is defined by Equation 6.

r =k CC 2 H4 ( CCO +C H )
2
Equation 6

a. (15%) Prove the conservation equations of mass and energy needed to solve the exercise for the
system in non-steady state (moles, volume, temperature and pressure).

b. (7-8%) Determine the moles of all species, volume of liquid and gas, temperature, and pressure for a
steady-state CSTR.

Now consider that this same reactor operates non-stationary, where in the initial time there are 9.7976
mol of ethylene, carbon monoxide and hydrogen (c/u) and 477.5982 mol of propanal; 40 L of liquid
and a temperature and pressure of 373.15 K and 15 atm, respectively.

c. (7-8%) Plot the variables mentioned in item b with respect to time. Are the same steady state
conditions determined in item b reached?

d. (5%) Vary at least two input parameters (i.e. T 0, Q, FCO,0) and write a text describing the changes in
the output variables that are observed.

Additional information:

Heat capacities - J/(mol.K):

−1 −3 2 −6 3 −9 4 −13 5
Cp C H =47.3181−2.3338 x 10 T +1.2401 x 10 T −2. 2241 x 10 T + 2.0133 x 10 T −9.1446 x 10
2 4
T +1.6512 x

−3 −5 2 −8 3 −12 4
Cp CO =29.5560−6.5807 x 10 T +2.0130 x 10 T −1.2227 x 10 T + 2.2617 x 10 T

Cp H =25.3990+2. 0178 x 10−2 T −3.8549 x 10−5 T 2 +3. 1880 x 10−8 T 3 −8.7585 x 10−12 T 4
2

−1 −4 2 −7 3 −10 4 −13 5
Cp C H
3 6
O( g) =28.8711+2.0898 x 10 T −2.3812 x 10 T + 5.9184 x 10 T −7 .4437 x 10 T +4 .1420 x 10 T −8.50

−1 −3 2 −6 3
Cp C H
3 6
O(l) =59.0540+ 8.1621 x 10 T −2.7350 x 10 T −3.7667 x 10 T

Standard enthalpy of formation:

H ° f , C H =52.5 kJ /mol
2 4
H ° f , CO =−110.5 kJ /mol
H ° f , H =0 kJ /mol
2

H ° f , C H O =−218.3 kJ /mol
3 6 (l)

4. (3%) Order, clarity, presentation and writing of the information provided in the development of the
homework.

Para las tareas, tener en cuenta:

1. Todas las variables y/o constantes de las ecuaciones se deben de nombrar, esto para tener una mejor comprensión
al realizar la respectiva revisión.
2. Todo parámetro, valor y/o constante que no sea reportado en el enunciado de los ejercicios y sea calculado o
consultado para su uso en el ejercicio, debe tener su modelo de cálculo dentro del trabajo sea que muestren su
cálculo o enuncien que expresión se utilizó o reporten la fuente.
3. Todas las tablas, figuras y gráficas deben ser nombradas y enumeradas.
4. Las ecuaciones deben ser enumeradas.
5. Cuando se haga referencia a una tabla, ecuación, gráfica y/o figura, hacerlo con su numeración correspondiente.
6. A menos que el ejercicio diga lo contrario, no es necesario realizar los balances de moles para obtener las
ecuaciones de diseño, cada vez que su uso sea requerido.
7. Si se plantean modelos de cálculo, y se utilizan en varias partes del trabajo, no reportar solamente el valor
obtenido con ellos, hacer mención al menos con que ecuaciones se obtuvo.
8. Las figuras, tablas y/o gráficas por sí solas no dicen nada, tener la precaución de al menos que tengan especificado
los ejes o las columnas según sea el caso e incluir las unidades correspondientes. Adicionalmente, se debe hacer
referencia a estos en el texto (que se está tabulando o graficando, como se obtuvo, para que se incluye, etc.).
9. Toda cantidad debe ir acompañada de sus correspondientes unidades.
10. Toda suposición y/o consideración que se utilice en los ejercicios debe ser reportada.
11. Todos los programas/códigos que se elaboren para la solución de las tareas deben de anexarse donde se necesitan
como pantallazos. No incluirlos en anexos.
12. Todos los archivos que se usaron para la solución de esta actividad (Excel, Polymath, Matlab, etc.) deben de
anexarse junto al documento final en un archivo comprimido en formato ZIP, donde se soporte la información que
se presenta. Si no se envía la información solicitada, la tarea no será calificada.

Tener presente que se califica lo que se encuentra en el entregable, no es labor del calificador "adivinar" de donde
salen las gráficas, tablas, figuras, resultados; que no tengan su respectivo sustento.

Si la tarea no se entrega en la fecha indicada, la calificación se disminuirá en 0.5 unidades por cada día adicional,
incluidos los fines de semana y festivos. Máximo se recibirán tareas hasta un día antes que la profesora devuelva la
tarea calificada.

La nota de los ejercicios que se presenten en forma idéntica será dividida entre los grupos correspondientes.
Las tareas se presentan en grupos de máximo tres estudiantes.