** Integrating the batch reactor mole balance
:PROPERTIES:
:categories: Reaction engineering, ODE
:date: 2013/02/18 09:00:00
:updated: 2013/03/03 10:36:15
:END:
An alternative approach of evaluating an integral is to integrate a differential equation. For the batch reactor, the differential equation that describes conversion as a function of time is:
$\frac{dX}{dt} = -r_A V/N_{A0}$.
Given a value of initial concentration, or volume and initial number of moles of A, we can integrate this ODE to find the conversion at some later time. We assume that $X(t=0)=0$. We will integrate the ODE over a time span of 0 to 10,000 seconds.
#+BEGIN_SRC python
from scipy.integrate import odeint
import numpy as np
import matplotlib.pyplot as plt
k = 1.0e-3
Ca0 = 1.0 # mol/L
def func(X, t):
ra = -k * (Ca0 * (1 - X))**2
return -ra / Ca0
X0 = 0
tspan = np.linspace(0,10000)
sol = odeint(func, X0, tspan)
plt.plot(tspan,sol)
plt.xlabel('Time (sec)')
plt.ylabel('Conversion')
plt.savefig('images/2013-01-06-batch-conversion.png')
#+END_SRC
#+RESULTS:
[[./images/2013-01-06-batch-conversion.png]]
You can read off of this figure to find the time required to achieve a particular conversion.