Diffusion Model¶

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In [1]:

import matplotlib.pyplot as plt
import numpy as np

from easydynamics.sample_model import BrownianTranslationalDiffusion

%matplotlib widget

import matplotlib.pyplot as plt import numpy as np from easydynamics.sample_model import BrownianTranslationalDiffusion %matplotlib widget

In [2]:

# Create Brownian Translational Diffusion model
# and plot the model for different Q values.
# Q is in Angstrom^-1 and energy in meV.

Q = np.linspace(0.5, 2, 7)
energy = np.linspace(-2, 2, 501)
scale = 1.0
diffusion_coefficient = 2.4e-9  # m^2/s
diffusion_unit = 'm**2/s'

diffusion_model = BrownianTranslationalDiffusion(
    display_name='DiffusionModel',
    scale=scale,
    diffusion_coefficient=diffusion_coefficient,
    diffusion_unit=diffusion_unit,
)

component_collections = diffusion_model.create_component_collections(Q)


cmap = plt.cm.jet
nQ = len(component_collections)
plt.figure()
for Q_index in range(len(component_collections)):
    color = cmap(Q_index / (nQ - 1))
    y = component_collections[Q_index].evaluate(energy)
    plt.plot(energy, y, label=f'Q={Q[Q_index]} Å^-1', color=color)

plt.legend()
plt.show()
plt.xlabel('Energy (meV)')
plt.ylabel('Intensity (arb. units)')
plt.title('Brownian Translational Diffusion Model')

# Create Brownian Translational Diffusion model # and plot the model for different Q values. # Q is in Angstrom^-1 and energy in meV. Q = np.linspace(0.5, 2, 7) energy = np.linspace(-2, 2, 501) scale = 1.0 diffusion_coefficient = 2.4e-9 # m^2/s diffusion_unit = 'm**2/s' diffusion_model = BrownianTranslationalDiffusion( display_name='DiffusionModel', scale=scale, diffusion_coefficient=diffusion_coefficient, diffusion_unit=diffusion_unit, ) component_collections = diffusion_model.create_component_collections(Q) cmap = plt.cm.jet nQ = len(component_collections) plt.figure() for Q_index in range(len(component_collections)): color = cmap(Q_index / (nQ - 1)) y = component_collections[Q_index].evaluate(energy) plt.plot(energy, y, label=f'Q={Q[Q_index]} Å^-1', color=color) plt.legend() plt.show() plt.xlabel('Energy (meV)') plt.ylabel('Intensity (arb. units)') plt.title('Brownian Translational Diffusion Model')

Out[2]:

Text(0.5, 1.0, 'Brownian Translational Diffusion Model')