# Arranguez, Lilybelle C.

Banquerigo, Carlo Manuel A.
Costillas, Neshen Joy S,
Oclarit, John Paul B.
Retanal, Christy Joy A.

I. Purpose

The purpose of the exercise is to use Vensim in the calculations of
instantaneous selectivity and overall yield at a target conversion of 0.8 in a series
batch reactor. Additionally, to manipulate temperature then compare the changes
occurred and identify the relationship between temperature and yield. Hence,
identifying the temperatures at which highest possible yield can be obtained.

II. Model Description

ASSUMPTIONS:

Assume Batch Reactor

Constant P, V, T

No inflow and no outflow

Assume completely mixed

Parallel reactions occurs:

A  D, r1A = -k1CA

D  U, r2D = -k2CD

DATA:

CA0= 1 mol/L

k1 = 0.02 min-1 @ T=400 K

k2 = 0.05 min-1 @ T=400 K

E1 = 75 kJ mol-1

E2 = 150 kJ mol-1

Model Structure in Vensim Constant volume BR. liquid series reaction.80 in a batch. the model was used to determine the instantaneous yield and overall yield at a target conversion of 0. Additionally.8 EQUATIONS: Overall Yield: Instantaneous Selectivity III. . In the exercise. series reaction A  D  U The figure above shows the model structure that was made using Vensim. XA = 0. improve the aforementioned at different temperatures.

Concentrations of A.25 0 0 90 180 270 360 450 540 630 720 810 900 Time (Minute) CA : Ser_BR0 CU : Ser_BR0 CD : Ser_BR0 Figure 1. the unit of X is mol/mol o CA is the variable that stands for the Concentration of specie A with the unit of mol/L o CD is the variable that stands for the Concentration of specie D with the unit of mol/L o CU is the variable that stands for the Concentration of specie U with the unit of mol/L IV. and U at 400K . k1.3144 J/mol*K o X is the variable that stands for the final conversion of the concentration.5 . r1D and r2D are the relative reaction rates o T0 and T1 are temperatures both in 400K o E1 and E2 are activation energy in J/mol o R is the gas constant with a value of 8. r2U. Output Selected Variables 1 . D.75 mol/L . rU. where: o CAO is the variable that stands for the Initial Concentration of specie A with the unit of mol/L o k10. k20 and k2 are the rate constants with the unit of 1/min o rA.

75 mol/L . D.25 0 0 2500 5000 7500 10000 Time (Minute) CA : Ser_BR0 CU : Ser_BR0 CD : Ser_BR0 Figure 3. Concentrations of A. and U at 345K . Concentrations of A. D.5 . and U at 350K Selected Variables 1 .25 0 0 2500 5000 7500 10000 Time (Minute) CA : Ser_BR0 CU : Ser_BR0 CD : Ser_BR0 Figure 2.75 mol/L . Selected Variables 1 .5 .

V. in this case. Analysis As depicted in the Figures above. in order to maximize the value for SD/U. In summary. lowering the temperature would improve the selectivity as well as the over-all yield of the product. In addition. Given that the activation energy for the desired (E1) reaction is less than the undesired (E2) reaction where 𝐸1 = 75 𝑘𝐽/𝑚𝑜𝑙 and 𝐸2 = 150 𝑘𝐽/𝑚𝑜𝑙. given with a greater amount of time for a reaction carried in a batch reactor. temperature is an important factor to consider for selectivity. Thus. it can be concluded that the decrease in temperature improves selectivity and the overall yield at the expense of longer residence time for a reaction carried out in a batch reactor . as the temperature is decreased consequently the desired reaction will be favored. Thus. over-all yield as well as residence time. the reaction should be carried out at a lower temperature. lowering the temperature (350K and to 345K) would favor the formation of the desired product over the undesired. it was also determined that the reaction time increases as the temperature is decreased. Based on the data obtained.