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import numpy as np

The document contains a Python script that models a set of chemical reactions using differential equations. It utilizes the SciPy library to solve these equations and plots the concentrations of products V and W over time. The script defines parameters, initial conditions, and a stopping condition for the simulation.

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2 views

import numpy as np

The document contains a Python script that models a set of chemical reactions using differential equations. It utilizes the SciPy library to solve these equations and plots the concentrations of products V and W over time. The script defines parameters, initial conditions, and a stopping condition for the simulation.

Uploaded by

35 Nguyễn Văn Thoại
Copyright
© © All Rights Reserved
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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import numpy as np

from scipy.integrate import solve_ivp

import matplotlib.pyplot as plt

# Parameters

k1 = 0.1

k2 = 0.01

k3 = 0.2

# Differential equations

def reactions(t, y):

Ca, Cb, Cv, Cw = y

rv = k1 * Ca * Cb

rw = k2 * Ca**2 / (1 + k3 * Cv**0.5)

dCa_dt = -rv - 2*rw

dCb_dt = -rv

dCv_dt = rv

dCw_dt = rw

return [dCa_dt, dCb_dt, dCv_dt, dCw_dt]

# Initial conditions

Ca0 = 0.25

Cb0 = 0.75

Cv0 = 0.0

Cw0 = 0.0

y0 = [Ca0, Cb0, Cv0, Cw0]

# Time span (up to 90% A reacted)

# 90% A reacted means Ca = 0.1*Ca0 = 0.025

# Solve until Ca reaches 0.025

def stop_condition(t, y):


return y[0] - 0.025

stop_condition.terminal = True

t_span = (0, 1000) # Initial time span, will be adjusted by the solver

t_eval = np.linspace(0, 1000, 100) # Evaluate at these points

# Solve the ODEs

solution = solve_ivp(reactions, t_span, y0, dense_output=True, events=stop_condition,


t_eval=t_eval)

# Extract results

t = solution.t

Ca = solution.y[0]

Cb = solution.y[1]

Cv = solution.y[2]

Cw = solution.y[3]

# Plotting

plt.figure(figsize=(10, 6))

plt.plot(t, Cv, label='V')

plt.plot(t, Cw, label='W')

plt.xlabel('Time (min)')

plt.ylabel('Concentration (M)')

plt.title('Concentration of V and W vs. Time')

plt.legend()

plt.grid(True)

plt.show()

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