How to model chemical kinetics in python using reaction constants?

Question

I would like to make a concentration vs time graph in Python using data reaction reaction constants already provided to me. Are there any Python packages available? How should I go about solving this?

Answer 1

The short answer to your question is Matplotlib as to how much this will help you, I don't know?

There are also many python packages for modelling chemical kinetics, an example would be chempy but again it may not answer your question.

I would recommend finding a youtube tutorial.

Answer 2

a simple example below:

import matplotlib.pyplot as plt
import numpy as np
x =[67,161,241,381,479,545,604,]
y = [85.9,70,57.6,40.7,32.4,27.7,24]
plt.plot(x,y)
plt.show()

Answer 3

What you want to do is solve the differential equation, right? For example, given a first-order reaction,

dc/dt = -k*c.

You can solve such equations with the odeint function from the SciPy package:

import numpy as np
import matplotlib.pyplot as plt
from scipy.integrate import odeint

k=1.# reaction rate constant
c0=1.# initial concentration

def dc_dt(c, t):
    return -k*c

t_array = np.linspace(0, 10, 1000)
c_array = odeint(dc_dt, y0=c0, t_array)

plt.plot(t_array, c_array)
plt.show()

And this is what comes out of the integration: