plt.text(
x_goal_label,
1.2 * ymax,
'%s\n$p_{\mathrm{full}} = $ %g bar\n$p_{\mathrm{empty}} = $ %g bar\n$T=%g$ K'
% (
gas,
p_full / bar,
p_empty / bar,
T[0] / Kelvin,
),
color='k')
first_legend = plt.legend(to_be_legended, legend_labels, loc='upper right')
plt.gca().add_artist(first_legend)
for mof in colors.order(experimental_data):
if basename == 'methane-298':
try:
data = np.loadtxt(mof + '-298.txt', skiprows=1, unpack=True)
T_MOF = data[0][0] * Kelvin
p_MOF = data[1] * bar
print(mof)
rho_MOF = data[2] * density_units
rho_lo_p = my_interp(p_empty, p_MOF, rho_MOF)
delta_G_lo_p = mu_from_n(rho_lo_p) - mu_from_p(p_empty)
rho_hi_p = my_interp(p_full, p_MOF, rho_MOF)
delta_G_hi_p = mu_from_n(rho_hi_p) - mu_from_p(p_full)
plt.plot([delta_G_lo_p / (kJ / mol), delta_G_hi_p / (kJ / mol)],
2 * [experimental_data[mof][0] / density_units],
'CuMOF74': 1.323 * gram / cm**3,
'PCN250': 0.896 * gram / cm**3,
'NU1000': 0.571 * gram / cm**3,
'UiO67': 0.688 * gram / cm**3,
'UiO68Ant': 0.607 * gram / cm**3,
'CYCU3Al': 0.447 * gram / cm**3,
'Zn2bdc2dabco': 0.873 * gram / cm**3,
'NU1101': 0.459 * gram / cm**3,
'NU1102': 0.403 * gram / cm**3,
'NU1103': 0.298 * gram / cm**3,
'COF102': 0.41 * gram / cm**3,
}
mof_isotherms = gas.isotherm_experiments(T[0], float(sys.argv[3]),
float(sys.argv[4]))
for mof in colors.order(mof_isotherms): # For each MOF
if basename == 'methane':
rho_lo_p = mof_isotherms[mof]['rho_empty'] #*crystal_density[mof]
else:
rho_lo_p = mof_isotherms[mof]['rho_empty'] * crystal_density[mof]
delta_G_lo_p = np.interp(rho_lo_p, n, mu) - mu_empty
if basename == 'methane':
rho_hi_p = mof_isotherms[mof]['rho_full'] #*crystal_density[mof]
else:
rho_hi_p = mof_isotherms[mof]['rho_full'] * crystal_density[mof]
delta_G_hi_p = np.interp(rho_hi_p, n, mu) - mu_full
plt.plot([delta_G_lo_p / (kJ / mol), delta_G_hi_p / (kJ / mol)],
[(rho_hi_p - rho_lo_p) / density_units,
(rho_hi_p - rho_lo_p) / density_units],
# Calculate the free energies
G = H - T * S
# Calculate chemical potential, number, inverse beta
mu = G # per mol
n = 1 / V
mu_empty = my_interp(p_empty, p, mu)
mu_full = my_interp(p_full, p, mu)
# --- Read in the data from MOF file --- #
# Note that all of the *-298.txt files are for methane
# total adsorption and come from the Mason and Long 2014 paper
mofs_shown = set()
plt.figure(figsize=(5, 5))
for mof in colors.order(CH4_298_E_Data): # For each MOF
fname = 'data/%s/%s-%g.txt' % ('methane', mof, 298)
MofData = np.loadtxt(fname, skiprows=1, unpack=True)
T_MOF = MofData[0][0] * Kelvin
p_MOF = MofData[1] * bar
rho_MOF = MofData[2] * density_units
rho_lo_p = my_interp(p_empty, p_MOF, rho_MOF)
delta_G_lo_p = mu_from_n(rho_lo_p) - mu_empty
rho_hi_p = my_interp(p_full, p_MOF, rho_MOF)
delta_G_hi_p = mu_from_n(rho_hi_p) - mu_full
qst = CH4_298_E_Data[mof]
plt.plot([delta_G_lo_p / (kJ / mol), delta_G_hi_p / (kJ / mol)],
[qst / (kJ / mol), qst / (kJ / mol)],
colors.symbol('methane') + '-',