UNIVERSIDAD DE ANTIOQUIA

FACULTAD DE INGENIERIA
DEPARTAMENTO DE INGENIERIA QUÍMICA
CURSO: IQU-458 INGENIERÍA DE LAS REACCIONES QUÍMICAS
Homework 2

Homework assigned on September 17th 2020

Due on October 1st, 2020

1. (31%) The alkylation of toluene with acetylene in the presence of sulphuric acid (Reaction 1) is carried
out in a semibatch reactor. 6910.5 kg of toluene is charged in each batch, together with the required
amount of sulphuric acid, and the acetylene is fed continuously to the reactor under pressure. Under
intense agitation, it may be assumed that the liquid is always saturated with acetylene, and that the toluene
is consumed in a pseudo first order reaction respect to toluene with a rate constant of 1.1x10-4 s-1 to 8 °C.

2𝐶6 𝐻5 𝐶𝐻3 + 𝐶2 𝐻2 → (𝐶6 𝐻4 𝐶𝐻3 )2 𝐶𝐻𝐶𝐻3 Reaction 1

The reactor is shut down for a period of 15 min between batches. The volume of the initial mixture is 4
m3, the volumetric flow is 0.5 L/s and acetylene molar flow is 10 mol/s. The reactor has a capacity of 10
m3 (including a 20% clearance).

a. (6%) What is the toluene conversion achieved in a semibatch reactor? Plot the conversion, volume,
and moles of all species as a function of time.

b. (4%) If you need to produce 17000 kg of 1-2-ditolylethane (DTE), how many batches and how long
does the process take if you only have one reactor, assuming 5% losses in subsequent product separation
units. What volume should the reactor have to achieve a 90% conversion?

The reaction temperature is increased from 8 °C to 20 °C and the reaction is to be carried out isothermally.
At this temperature, the reaction is reversible with an equilibrium constant of 10 in the corresponding
units. The feeding is suspended when the maximum capacity is reached, leaving the system to react until
equilibrium. The forward reaction is second order in toluene and the reverse reaction is first order in DTE. The
reaction rate constant is 7x10-6 L/(mol.s) for the forward reaction.

c. (10%) Plot the conversion of toluene and moles of all species as a function of time. How long does it
take to reach the maximum conversion and what is the value of the conversion.

d. (11%) Repeat part c in the case of reactive distillation, if DTE is evaporated and it does not accumulate;
consider αDTE equal to 0.0407 m3/kmol. Analyze the effect of the evaporation rate on the conversion.

2. (12%) Styrene is obtained by catalytic dehydrogenation of ethylbenzene:

𝐶6 𝐻5 ∙ 𝐶𝐻2 ∙ 𝐶𝐻3 ↔ 𝐶6 𝐻5 ∙ 𝐶𝐻 = 𝐶𝐻2 + 𝐻2 Reaction 2

The rate equation for this reaction is given in Equation 1.

 1
𝑟′ = 𝑘 (𝑃𝐸𝑡 − 𝐾 𝑃𝑆𝑡 𝑃𝐻 ) Equation 1
𝑃

where PEt, PSt and PH are partial pressures of ethylbenzene, styrene, and hydrogen, respectively.

The reactor will consist of a number of tubes each of ¼ in nominal diameter, schedule 40 packed with
catalyst having a bulk density of 1500 kg/m3. The ethylbenzene is diluted with steam, the feed rates per
unit cross-sectional area are ethylbenzene 1.6x10-3 kmol/(m2.s), steam 2.9x10-2 kmol/(m2.s). The reactor
is operated at an average pressure of 1.2 bar and the temperature is maintained at 833 K throughout.

At 833 K: k = 6.6x10-11 (kmol.m2)/(N.s.kg catalyst), KP = 1.0x104 N/m2.

a. (8%) If a fractional conversion of ethyl benzene of 0.55 is required, estimate the length and number of
tubes needed to produce 15 tons styrene per day. How much mass of catalyst is necessary to achieve the
production requirement? Neglect the pressure drop.

b. (4%) Plot the conversion and molar flows of all species as a function of the length of the reactor.

3. (32%) Alkylated cyclohexanols as 2-methylcyclohexanone are important intermediates in the

fragrance and perfume industry. A reported work [Ind. Eng. Chem. Re., 28, 693 (1989)] was focused on
gas-phase catalyzed hydrogenation of o-cresol to 2-methylcyclohexanone, Reaction 3, which can be then
hydrogenated to 2-methylcyclohexanol. The reaction represented with Reaction 3 on a nickel-silica
catalyst was found to be zero-order in o-cresol and first order in hydrogen with a specific reaction rate at
170 °C of 1.74 mol o-cresol/(kgcat.min.atm). The reaction mixture enters the packed-bed reactor at a
total pressure of 5 atm. The molar feed consists of 67% H2 and 33% o-cresol at a total molar flow rate of
40 mol/min.

Reaction 3

a. (5%) Neglecting pressure drop, plot the conversion of o-cresol and the concentrations of each species
as a function of catalyst weight. What is the ratio of catalyst weight needed to achieve 90% of conversion
to the weight necessary to achieve the 10% of conversion in the PBR?

b. (8%) Accounting for pressure drop in the packed bed using a value of α = 0.027 kgcat-1, redo part a.
Plot the pressure versus catalyst weight.

c. (7%) Another engineer suggests that changing catalyst size would be better to the reaction and
recommend that the particle diameter must be the third part, the engineer suggest that with a quantity of
4 kg of catalyst the reaction must achieve a better conversion of the initial condition. From the point of
view of an engineer, what can you say about it?

d. (12%) Suppose that the reactor operates under non-isothermal conditions and the temperature is
linearly related to the conversion in such a way that for a fractional conversion equal to 1 the temperature
is 270 °C and the conversion is zero at 170°C. Redo parts b and c. Furthermore, assume for the
calculations that the reaction rate constant does not vary significantly in this temperature range.

4. (22%) W. E. Walles and A. E. Platt [Ind. Eng. Chem., 59(6), 41 (1967)] reported that the thermal
decomposition of 5-methyl-2-oxazolidinone is autocatalytic, Reaction 4.

Reaction 4

Or

2𝐴 → 𝐵 + 𝐶𝑂2 Reaction 4’

The rate expression for this liquid-phase reaction is

𝑟 = 𝑘1 𝐶𝐴2 + 𝑘2 𝐶𝐴 𝐶𝐵 Equation 2

At the temperature of interest

k1 = 1.02x10-2 L/(mol.s)
k2 = 7.5x10-2 L/(mol.s)

The reaction is carried out in a system of three CSTR reactors in series, the feed consists of a species A
dissolved in an inert (I) with a concentration of 0.6 M, the volumetric flow of the feed is 180 L/min. The
volumes of the reactors are 70, 100 and 60 L, respectively.

Figure 1. Scheme of the reaction system of exercise 4.

Determine:

a. (6%) What is the total steady-state conversion of A?

b. (6%) Determine the time necessary to reach steady state (i.e., when CA exiting the third reactor is 99%
of the steady-state value).

c. (4%) Plot the concentration of all species exiting each tank as a function of time.

d. (6%) Vary the system parameters (υ0, V, k) and determine their effects on steady state conditions.
Write a paragraph describing the trends you found, including a discussion of the parameter that most
effects have on the results.

5. (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 valores de ecuaciones se deben de nombrar para tener una mejor lectura 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.