thermolib 0.9.0__tar.gz → 0.9.2__tar.gz

{thermolib-0.9.0 → thermolib-0.9.2}/Cargo.lock

@@ -176,7 +176,7 @@ checksum = "61c41af27dd6d1e27b1b16b489db798443478cef1f06a660c96db617ba5de3b1"
 
 [[package]]
 name = "thermolib"
-version = "0.9.0"
+version = "0.9.2"
 dependencies = [
  "anyhow",
  "pyo3",

{thermolib-0.9.0 → thermolib-0.9.2}/Cargo.toml

@@ -1,6 +1,6 @@
 [package]
 name = "thermolib"
-version = "0.9.0"
+version = "0.9.2"
 edition = "2024"
 license = "MIT"
 description = "An open-source library for the calculation of fluid properties."

{thermolib-0.9.0 → thermolib-0.9.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: thermolib
-Version: 0.9.0
+Version: 0.9.2
 License-File: LICENSE
 Summary: An open-source library for the calculation of fluid properties.
 License: MIT

thermolib-0.9.2/scripts/fit_cp0.py

@@ -0,0 +1,101 @@
+"""
+Cp0
+"""
+
+import numpy as np
+import matplotlib.pyplot as plt
+from scipy.optimize import least_squares
+
+
+# CODATA2018 constants: speed of light in vacuum
+C = 299792458  # m s^-1
+# CODATA2018 constants: Planck constant
+H = 6.62607015e-34  # J Hz^-1
+# CODATA2018 constants: Boltzmann constant
+K = 1.380649e-23  # J K^-1
+# CODATA2018 constants: molar gas constant
+R = 8.314462618  # J mol^-1 K^-1
+
+
+def gaussian():
+    # B3LYP/cc-pVTZ+d opt freq => sclZPE=0.9886
+    # B2PLYPD3/cc-pVTZ opt freq => sclZPE=0.983
+    """
+    # B2PLYPD3/cc-pVTZ opt freq
+
+    Carbon Dioxide
+
+    0 1
+     C     0.00   0.00   0.00
+     O     1.16   0.00   0.00
+     O    -1.16   0.00   0.00
+
+
+    """
+    # g16 < CO2.gjf > CO2.out
+    # freq = [671.6652, 671.6652, 1371.8538, 2417.1567]
+    # freq = [663.7419, 663.7419, 1344.6641, 2403.6794]
+    return
+
+
+def orca():
+    # B3LYP cc-pVT(+d)Z opt freq => sclZPE=0.9886
+    """
+    ! B3LYP cc-pVT(+d)Z opt freq noautostart miniprint nopop
+    %maxcore     1000
+    %pal nprocs 4 end
+    * xyz   0   1
+    C     0.00   0.00   0.00
+    O     1.16   0.00   0.00
+    O    -1.16   0.00   0.00
+    *
+    """
+    # D:\ORCA_6.0.0\orca CO2.inp > CO2.out
+    # freq = [670.78, 670.78, 1370.62, 2414.32]
+    return
+
+
+def calc_cp0(temp, freq_plus):
+    """calculate isobaric heat capacity"""
+    vi = np.array([freq_plus[1:]]).transpose()
+    temp = H * vi / K / temp
+    expt = np.exp(-temp)
+    return R * (np.sum(temp**2 * expt / (1 - expt) ** 2, axis=0) + freq_plus[0])
+
+
+def aly_lee_cp0(temp, params):
+    """calculate isobaric heat capacity"""
+    return (
+        params[0]
+        + params[1] * (params[2] / temp / np.sinh(params[2] / temp)) ** 2
+        + params[3] * (params[4] / temp / np.cosh(params[4] / temp)) ** 2
+    )
+
+
+def main():
+    """main function"""
+    # input parameters: nonlinear molecule or not ?
+    nm = False  # CO2 is linear molecule
+    # input parameters: wave length (cm^-1)
+    wave = np.array([670.78, 670.78, 1370.62, 2414.32])  # CO2
+    # input parameters: temperature range
+    temp = list(range(200, 2000, 10))
+
+    freq = C * wave * 100  # vibration frequencies (s^-1)(Hz)
+    freq_plus = np.append([4 if nm else 3.5], freq)
+    cp0 = calc_cp0(temp, freq_plus)
+
+    result = least_squares(
+        lambda params, temp, cp0: aly_lee_cp0(temp, params) - cp0,
+        [1, 1, 1, 1, 1],
+        args=(temp, cp0),
+    )
+    params = np.round(result.x * 100) / 100
+    print("params:", params)
+    plt.scatter(temp, cp0, marker="+", c="g")
+    plt.plot(temp, aly_lee_cp0(temp, params), c="r")
+    plt.show()
+
+
+if __name__ == "__main__":
+    main()

thermolib-0.9.2/scripts/pc_saft/calc_gly.py

@@ -0,0 +1,114 @@
+"""PcSaftGlyPure"""
+
+import math
+from thermolib import PcSaftGlyPure  # pylint: disable=no-name-in-module
+
+
+def g2b_methanol():
+    """g2b_methanol"""
+    m, sigma, epsilon = 2.1049, 2.9008, 195.80  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.06085, 2477.7  # kappa_ab,epsilon_ab
+    f0, f1, f2 = 1.0714, 1.2621, -0.3698
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, f0, f1, f2)
+    return fluid
+
+
+def g2b_ethanol():
+    """g2b_ethanol"""
+    m, sigma, epsilon = 2.2266, 3.2625, 214.44  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.02457, 2601.7  # kappa_ab,epsilon_ab
+    f0, f1, f2 = 1.0025, 0.9962, 0.9970
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, f0, f1, f2)
+    return fluid
+
+
+def g2b_npropanol():
+    """g2b_npropanol"""
+    m, sigma, epsilon = 1.8220, 3.8639, 276.76  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.00539, 2836.6  # kappa_ab,epsilon_ab
+    f0, f1, f2 = 1.4482, 0.1625, 2.2331
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, f0, f1, f2)
+    return fluid
+
+
+def g2b_ipropanol():
+    """g2b_ipropanol"""
+    m, sigma, epsilon = 2.3181, 3.5750, 247.39  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.00904, 2450.0  # kappa_ab,epsilon_ab
+    f0, f1, f2 = 1.1767, -0.2650, 4.4788
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, f0, f1, f2)
+    return fluid
+
+
+def g2b_nbutanol():
+    """g2b_nbutanol"""
+    m, sigma, epsilon = 2.4655, 3.7411, 266.14  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.00896, 2605.9  # kappa_ab,epsilon_ab
+    f0, f1, f2 = 1.8210, -1.2714, 6.5992
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, f0, f1, f2)
+    return fluid
+
+
+def gross_methanol():
+    """gross_methanol"""
+    m, sigma, epsilon = 1.5255, 3.2300, 188.90  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.035176, 2899.5  # kappa_ab,epsilon_ab
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, 1, 1, 1)
+    return fluid
+
+
+def gross_ethanol():
+    """gross_ethanol"""
+    m, sigma, epsilon = 2.3827, 3.1771, 198.24  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.032384, 2653.4  # kappa_ab,epsilon_ab
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, 1, 1, 1)
+    return fluid
+
+
+def gross_npropanol():
+    """gross_npropanol"""
+    m, sigma, epsilon = 2.9997, 3.2522, 233.40  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.015268, 2276.8  # kappa_ab,epsilon_ab
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, 1, 1, 1)
+    return fluid
+
+
+def gross_ipropanol():
+    """gross_ipropanol"""
+    m, sigma, epsilon = 3.0929, 3.2085, 208.42  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.024675, 2253.9  # kappa_ab,epsilon_ab
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, 1, 1, 1)
+    return fluid
+
+
+def gross_nbutanol():
+    """gross_nbutanol"""
+    m, sigma, epsilon = 2.7515, 3.6139, 259.59  # m,sigma,epsilon
+    kappa_ab, epsilon_ab = 0.006692, 2544.6  # kappa_ab,epsilon_ab
+    fluid = PcSaftGlyPure(m, sigma, epsilon)
+    fluid.set_2B_assoc_term(kappa_ab, epsilon_ab, 1, 1, 1)
+    return fluid
+
+
+def main():
+    """main function"""
+    fluid = g2b_methanol()
+    fluid.c_flash()
+    crit_t, crit_p, crit_rho = fluid.T(), fluid.p(), fluid.rho()
+    for temp in range(math.floor(0.6 * crit_t), math.ceil(crit_t)):
+        fluid.t_flash(temp)
+        print(fluid.T_s(), fluid.p_s(), fluid.rho_v(), fluid.rho_l())
+    print(crit_t, crit_p, crit_rho, crit_rho)
+
+
+if __name__ == "__main__":
+    main()

thermolib-0.9.2/scripts/pc_saft/hc_pure.md

@@ -0,0 +1,15 @@
+$$ hs0 = - \frac{\eta \left(3 \eta - 4\right)}{\left(\eta - 1\right)^{2}} $$
+$$ hs1 = \frac{2 \left(\eta - 2\right)}{\left(\eta - 1\right)^{3}} $$
+$$ hs2 = - \frac{2 \left(2 \eta - 5\right)}{\left(\eta - 1\right)^{4}} $$
+$$ hs3 = \frac{12 \left(\eta - 3\right)}{\left(\eta - 1\right)^{5}} $$
+$$ hs4 = - \frac{24 \left(2 \eta - 7\right)}{\left(\eta - 1\right)^{6}} $$
+$$ gii0 = \frac{\eta - 2}{2 \left(\eta - 1\right)^{3}} $$
+$$ gii1 = - \frac{2 \eta - 5}{2 \left(\eta - 1\right)^{4}} $$
+$$ gii2 = \frac{3 \left(\eta - 3\right)}{\left(\eta - 1\right)^{5}} $$
+$$ gii3 = - \frac{6 \left(2 \eta - 7\right)}{\left(\eta - 1\right)^{6}} $$
+$$ gii4 = \frac{60 \left(\eta - 4\right)}{\left(\eta - 1\right)^{7}} $$
+$$ lng0 = \log{\left(\frac{1 - \frac{\eta}{2}}{\left(1 - \eta\right)^{3}} \right)} $$
+$$ lng1 = - \frac{2 \eta - 5}{\left(\eta - 2\right) \left(\eta - 1\right)} $$
+$$ lng2 = \frac{2 \eta^{2} - 10 \eta + 11}{\left(\eta - 2\right)^{2} \left(\eta - 1\right)^{2}} $$
+$$ lng3 = - \frac{2 \left(2 \eta^{3} - 15 \eta^{2} + 33 \eta - 23\right)}{\left(\eta - 2\right)^{3} \left(\eta - 1\right)^{3}} $$
+$$ lng4 = \frac{6 \left(2 \eta^{4} - 20 \eta^{3} + 66 \eta^{2} - 92 \eta + 47\right)}{\left(\eta - 2\right)^{4} \left(\eta - 1\right)^{4}} $$

thermolib-0.9.2/scripts/pc_saft/hc_pure.py

@@ -0,0 +1,68 @@
+"""
+HcPure
+"""
+
+import sympy as sp
+
+
+eta = sp.symbols("eta")
+
+
+hs = eta * (4 - 3 * eta) / (1 - eta) ** 2
+print("$$ hs0 =", sp.latex(hs.factor()), "$$")
+
+
+hs1 = sp.diff(hs, eta)
+print("$$ hs1 =", sp.latex(hs1.factor()), "$$")
+
+
+hs2 = sp.diff(hs1, eta)
+print("$$ hs2 =", sp.latex(hs2.factor()), "$$")
+
+
+hs3 = sp.diff(hs2, eta)
+print("$$ hs3 =", sp.latex(hs3.factor()), "$$")
+
+
+hs4 = sp.diff(hs3, eta)
+print("$$ hs4 =", sp.latex(hs4.factor()), "$$")
+
+
+gii = (2 - eta) / 2 / (1 - eta) ** 3
+print("$$ gii0 =", sp.latex(gii.factor()), "$$")
+
+
+gii1 = sp.diff(gii, eta)
+print("$$ gii1 =", sp.latex(gii1.factor()), "$$")
+
+
+gii2 = sp.diff(gii1, eta)
+print("$$ gii2 =", sp.latex(gii2.factor()), "$$")
+
+
+gii3 = sp.diff(gii2, eta)
+print("$$ gii3 =", sp.latex(gii3.factor()), "$$")
+
+
+gii4 = sp.diff(gii3, eta)
+print("$$ gii4 =", sp.latex(gii4.factor()), "$$")
+
+
+lng = sp.ln(gii)
+print("$$ lng0 =", sp.latex(lng.simplify()), "$$")
+
+
+lng1 = sp.diff(lng, eta)
+print("$$ lng1 =", sp.latex(lng1.factor()), "$$")
+
+
+lng2 = sp.diff(lng1, eta)
+print("$$ lng2 =", sp.latex(lng2.factor()), "$$")
+
+
+lng3 = sp.diff(lng2, eta)
+print("$$ lng3 =", sp.latex(lng3.factor()), "$$")
+
+
+lng4 = sp.diff(lng3, eta)
+print("$$ lng4 =", sp.latex(lng4.factor()), "$$")

thermolib-0.9.2/scripts/pc_saft/hs_term.md

@@ -0,0 +1,37 @@
+$$ z0 = - \frac{3 z_{1} z_{2}}{1 - z_{3}} - \frac{z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{2}} - \frac{z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z1 = \frac{3 z_{2}}{1 - z_{3}} $$
+$$ z2 = \frac{3 z_{1}}{1 - z_{3}} + \frac{3 z_{2}^{2}}{z_{3} \left(1 - z_{3}\right)^{2}} + \frac{3 z_{2}^{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z3 = \frac{3 z_{1} z_{2}}{\left(1 - z_{3}\right)^{2}} + \frac{2 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{3}} - \frac{z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)} - \frac{z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} - \frac{2 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{3}} $$
+$$ \alpha^{hs}_\rho = \frac{z_{2} \left(3 z_{1} z_{3} - 3 z_{1} + z_{2}^{2} z_{3} - 3 z_{2}^{2}\right)}{z_{0} \left(z_{3} - 1\right)^{3}} $$
+$$ z0z0 = \frac{6 z_{1} z_{2}}{1 - z_{3}} + \frac{2 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{2}} + \frac{2 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z0z1 = - \frac{6 z_{2}}{1 - z_{3}} $$
+$$ z0z2 = - \frac{6 z_{1}}{1 - z_{3}} - \frac{6 z_{2}^{2}}{z_{3} \left(1 - z_{3}\right)^{2}} - \frac{6 z_{2}^{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$    
+$$ z0z3 = - \frac{6 z_{1} z_{2}}{\left(1 - z_{3}\right)^{2}} - \frac{4 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{3}} + \frac{2 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)} + \frac{2 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} + \frac{4 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{3}} $$
+$$ z1z1 = 0 $$
+$$ z1z2 = \frac{6}{1 - z_{3}} $$
+$$ z1z3 = \frac{6 z_{2}}{\left(1 - z_{3}\right)^{2}} $$
+$$ z2z2 = \frac{6 z_{2}}{z_{3} \left(1 - z_{3}\right)^{2}} + \frac{6 z_{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z2z3 = \frac{6 z_{1}}{\left(1 - z_{3}\right)^{2}} + \frac{12 z_{2}^{2}}{z_{3} \left(1 - z_{3}\right)^{3}} - \frac{6 z_{2}^{2}}{z_{3}^{2} \left(1 - z_{3}\right)} - \frac{6 z_{2}^{2}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} - \frac{12 z_{2}^{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{3}} $$
+$$ z3z3 = \frac{6 z_{1} z_{2}}{\left(1 - z_{3}\right)^{3}} + \frac{6 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{4}} - \frac{z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} - \frac{4 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{3}} + \frac{4 z_{2}^{3}}{z_{3}^{3} \left(1 - z_{3}\right)} + \frac{2 z_{2}^{3}}{z_{3}^{3} \left(1 - z_{3}\right)^{2}} + \frac{6 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{4}} $$
+$$ \alpha^{hs}_{\rho\rho} = - \frac{z_{2} \left(6 z_{1} z_{3}^{2} - 6 z_{1} z_{3} + z_{2}^{2} z_{3}^{2} - 4 z_{2}^{2} z_{3} - 3 z_{2}^{2}\right)}{z_{0} \left(z_{3} - 1\right)^{4}} $$
+$$ z0z0z0 = - \frac{18 z_{1} z_{2}}{1 - z_{3}} - \frac{6 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{2}} - \frac{6 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z0z0z1 = \frac{18 z_{2}}{1 - z_{3}} $$
+$$ z0z0z2 = \frac{18 z_{1}}{1 - z_{3}} + \frac{18 z_{2}^{2}}{z_{3} \left(1 - z_{3}\right)^{2}} + \frac{18 z_{2}^{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$     
+$$ z0z0z3 = \frac{18 z_{1} z_{2}}{\left(1 - z_{3}\right)^{2}} + \frac{12 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{3}} - \frac{6 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)} - \frac{6 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} - \frac{12 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{3}} $$
+$$ z0z1z1 = 0 $$
+$$ z0z1z2 = - \frac{18}{1 - z_{3}} $$
+$$ z0z1z3 = - \frac{18 z_{2}}{\left(1 - z_{3}\right)^{2}} $$
+$$ z0z2z2 = - \frac{18 z_{2}}{z_{3} \left(1 - z_{3}\right)^{2}} - \frac{18 z_{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z0z2z3 = - \frac{18 z_{1}}{\left(1 - z_{3}\right)^{2}} - \frac{36 z_{2}^{2}}{z_{3} \left(1 - z_{3}\right)^{3}} + \frac{18 z_{2}^{2}}{z_{3}^{2} \left(1 - z_{3}\right)} + \frac{18 z_{2}^{2}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} + \frac{36 z_{2}^{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{3}} $$
+$$ z0z3z3 = - \frac{18 z_{1} z_{2}}{\left(1 - z_{3}\right)^{3}} - \frac{18 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{4}} + \frac{3 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} + \frac{12 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{3}} - \frac{12 z_{2}^{3}}{z_{3}^{3} \left(1 - z_{3}\right)} - \frac{6 z_{2}^{3}}{z_{3}^{3} \left(1 - z_{3}\right)^{2}} - \frac{18 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{4}} $$
+$$ z1z1z1 = 0 $$
+$$ z1z1z2 = 0 $$
+$$ z1z1z3 = 0 $$
+$$ z1z2z2 = 0 $$
+$$ z1z2z3 = \frac{18}{\left(1 - z_{3}\right)^{2}} $$
+$$ z1z3z3 = \frac{18 z_{2}}{\left(1 - z_{3}\right)^{3}} $$
+$$ z2z2z2 = \frac{6}{z_{3} \left(1 - z_{3}\right)^{2}} + \frac{6 \log{\left(1 - z_{3} \right)}}{z_{3}^{2}} $$
+$$ z2z2z3 = \frac{36 z_{2}}{z_{3} \left(1 - z_{3}\right)^{3}} - \frac{18 z_{2}}{z_{3}^{2} \left(1 - z_{3}\right)} - \frac{18 z_{2}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} - \frac{36 z_{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{3}} $$
+$$ z2z3z3 = \frac{18 z_{1}}{\left(1 - z_{3}\right)^{3}} + \frac{54 z_{2}^{2}}{z_{3} \left(1 - z_{3}\right)^{4}} - \frac{9 z_{2}^{2}}{z_{3}^{2} \left(1 - z_{3}\right)^{2}} - \frac{36 z_{2}^{2}}{z_{3}^{2} \left(1 - z_{3}\right)^{3}} + \frac{36 z_{2}^{2}}{z_{3}^{3} \left(1 - z_{3}\right)} + \frac{18 z_{2}^{2}}{z_{3}^{3} \left(1 - z_{3}\right)^{2}} + \frac{54 z_{2}^{2} \log{\left(1 - z_{3} \right)}}{z_{3}^{4}} $$
+$$ z3z3z3 = \frac{18 z_{1} z_{2}}{\left(1 - z_{3}\right)^{4}} + \frac{24 z_{2}^{3}}{z_{3} \left(1 - z_{3}\right)^{5}} - \frac{2 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{3}} - \frac{18 z_{2}^{3}}{z_{3}^{2} \left(1 - z_{3}\right)^{4}} + \frac{6 z_{2}^{3}}{z_{3}^{3} \left(1 - z_{3}\right)^{2}} + \frac{12 z_{2}^{3}}{z_{3}^{3} \left(1 - z_{3}\right)^{3}} - \frac{18 z_{2}^{3}}{z_{3}^{4} \left(1 - z_{3}\right)} - \frac{6 z_{2}^{3}}{z_{3}^{4} \left(1 - z_{3}\right)^{2}} - \frac{24 z_{2}^{3} \log{\left(1 - z_{3} \right)}}{z_{3}^{5}} $$
+$$ \alpha^{hs}_{\rho\rho\rho} = \frac{2 z_{2} z_{3} \left(9 z_{1} z_{3}^{2} - 9 z_{1} z_{3} + z_{2}^{2} z_{3}^{2} - 5 z_{2}^{2} z_{3} - 8 z_{2}^{2}\right)}{z_{0} \left(z_{3} - 1\right)^{5}} $$

thermolib-0.9.2/scripts/pc_saft/hs_term.py

@@ -0,0 +1,185 @@
+"""HsTerm"""
+
+import sympy as sp
+
+
+z0, z1, z2, z3 = sp.symbols("z0,z1,z2,z3")
+hs = (
+    3 * z1 * z2 / (1 - z3) + z2**3 / z3 / (1 - z3) ** 2 + z2**3 / z3**2 * sp.log(1 - z3)
+) / z0
+
+
+hs_z0 = sp.diff(hs, z0)
+print("$$ z0 =", sp.latex(hs_z0 * z0 * z0), "$$")
+
+
+hs_z1 = sp.diff(hs, z1)
+print("$$ z1 =", sp.latex(hs_z1 * z0), "$$")
+
+
+hs_z2 = sp.diff(hs, z2)
+print("$$ z2 =", sp.latex(hs_z2 * z0), "$$")
+
+
+hs_z3 = sp.diff(hs, z3)
+print("$$ z3 =", sp.latex(hs_z3 * z0), "$$")
+
+
+hs_z = hs_z0 * z0 + hs_z1 * z1 + hs_z2 * z2 + hs_z3 * z3
+print("$$ \\alpha^{hs}_\\rho =", sp.latex(hs_z.factor()), "$$")
+
+
+hs_z0z0 = sp.diff(hs_z0, z0)
+print("$$ z0z0 =", sp.latex(hs_z0z0 * z0 * z0 * z0), "$$")
+
+
+hs_z0z1 = sp.diff(hs_z0, z1) + sp.diff(hs_z1, z0)
+print("$$ z0z1 =", sp.latex(hs_z0z1 * z0 * z0), "$$")
+
+
+hs_z0z2 = sp.diff(hs_z0, z2) + sp.diff(hs_z2, z0)
+print("$$ z0z2 =", sp.latex(hs_z0z2 * z0 * z0), "$$")
+
+
+hs_z0z3 = sp.diff(hs_z0, z3) + sp.diff(hs_z3, z0)
+print("$$ z0z3 =", sp.latex(hs_z0z3 * z0 * z0), "$$")
+
+
+hs_z1z1 = sp.diff(hs_z1, z1)
+print("$$ z1z1 =", sp.latex(hs_z1z1 * z0), "$$")
+
+
+hs_z1z2 = sp.diff(hs_z1, z2) + sp.diff(hs_z2, z1)
+print("$$ z1z2 =", sp.latex(hs_z1z2 * z0), "$$")
+
+
+hs_z1z3 = sp.diff(hs_z1, z3) + sp.diff(hs_z3, z1)
+print("$$ z1z3 =", sp.latex(hs_z1z3 * z0), "$$")
+
+
+hs_z2z2 = sp.diff(hs_z2, z2)
+print("$$ z2z2 =", sp.latex(hs_z2z2 * z0), "$$")
+
+
+hs_z2z3 = sp.diff(hs_z2, z3) + sp.diff(hs_z3, z2)
+print("$$ z2z3 =", sp.latex(hs_z2z3 * z0), "$$")
+
+
+hs_z3z3 = sp.diff(hs_z3, z3)
+print("$$ z3z3 =", sp.latex(hs_z3z3 * z0), "$$")
+
+
+hs_z0z = z0 * (hs_z0z0 * z0 + hs_z0z1 * z1 + hs_z0z2 * z2 + hs_z0z3 * z3)
+hs_z1z = z1 * (hs_z1z1 * z1 + hs_z1z2 * z2 + hs_z1z3 * z3)
+hs_z2z = z2 * (hs_z2z2 * z2 + hs_z2z3 * z3)
+hs_z3z = z3 * (hs_z3z3 * z3)
+
+
+hs_zz = hs_z0z + hs_z1z + hs_z2z + hs_z3z
+print("$$ \\alpha^{hs}_{\\rho\\rho} =", sp.latex(hs_zz.factor()), "$$")
+
+
+hs_z0z0z0 = sp.diff(hs_z0z0, z0)
+print("$$ z0z0z0 =", sp.latex(hs_z0z0z0 * z0 * z0 * z0 * z0), "$$")
+
+
+hs_z0z0z1 = sp.diff(hs_z0z0, z1) + sp.diff(hs_z0z1, z0)
+print("$$ z0z0z1 =", sp.latex(hs_z0z0z1 * z0 * z0 * z0), "$$")
+
+
+hs_z0z0z2 = sp.diff(hs_z0z0, z2) + sp.diff(hs_z0z2, z0)
+print("$$ z0z0z2 =", sp.latex(hs_z0z0z2 * z0 * z0 * z0), "$$")
+
+
+hs_z0z0z3 = sp.diff(hs_z0z0, z3) + sp.diff(hs_z0z3, z0)
+print("$$ z0z0z3 =", sp.latex(hs_z0z0z3 * z0 * z0 * z0), "$$")
+
+
+hs_z0z1z1 = sp.diff(hs_z0z1, z1) + sp.diff(hs_z1z1, z0)
+print("$$ z0z1z1 =", sp.latex(hs_z0z1z1 * z0 * z0), "$$")
+
+
+hs_z0z1z2 = sp.diff(hs_z0z1, z2) + sp.diff(hs_z0z2, z1) + sp.diff(hs_z1z2, z0)
+print("$$ z0z1z2 =", sp.latex(hs_z0z1z2 * z0 * z0), "$$")
+
+
+hs_z0z1z3 = sp.diff(hs_z0z1, z3) + sp.diff(hs_z0z3, z1) + sp.diff(hs_z1z3, z0)
+print("$$ z0z1z3 =", sp.latex(hs_z0z1z3 * z0 * z0), "$$")
+
+
+hs_z0z2z2 = sp.diff(hs_z0z2, z2) + sp.diff(hs_z2z2, z0)
+print("$$ z0z2z2 =", sp.latex(hs_z0z2z2 * z0 * z0), "$$")
+
+
+hs_z0z2z3 = sp.diff(hs_z0z2, z3) + sp.diff(hs_z0z3, z2) + sp.diff(hs_z2z3, z0)
+print("$$ z0z2z3 =", sp.latex(hs_z0z2z3 * z0 * z0), "$$")
+
+
+hs_z0z3z3 = sp.diff(hs_z0z3, z3) + sp.diff(hs_z3z3, z0)
+print("$$ z0z3z3 =", sp.latex(hs_z0z3z3 * z0 * z0), "$$")
+
+
+hs_z1z1z1 = sp.diff(hs_z1z1, z1)
+print("$$ z1z1z1 =", sp.latex(hs_z1z1z1 * z0), "$$")
+
+
+hs_z1z1z2 = sp.diff(hs_z1z1, z2) + sp.diff(hs_z1z2, z1)
+print("$$ z1z1z2 =", sp.latex(hs_z1z1z2 * z0), "$$")
+
+
+hs_z1z1z3 = sp.diff(hs_z1z1, z3) + sp.diff(hs_z1z3, z1)
+print("$$ z1z1z3 =", sp.latex(hs_z1z1z3 * z0), "$$")
+
+
+hs_z1z2z2 = sp.diff(hs_z1z2, z2) + sp.diff(hs_z2z2, z1)
+print("$$ z1z2z2 =", sp.latex(hs_z1z2z2 * z0), "$$")
+
+
+hs_z1z2z3 = sp.diff(hs_z1z2, z3) + sp.diff(hs_z1z3, z2) + sp.diff(hs_z2z3, z1)
+print("$$ z1z2z3 =", sp.latex(hs_z1z2z3 * z0), "$$")
+
+
+hs_z1z3z3 = sp.diff(hs_z1z3, z3) + sp.diff(hs_z3z3, z1)
+print("$$ z1z3z3 =", sp.latex(hs_z1z3z3 * z0), "$$")
+
+
+hs_z2z2z2 = sp.diff(hs_z2z2, z2)
+print("$$ z2z2z2 =", sp.latex(hs_z2z2z2 * z0), "$$")
+
+
+hs_z2z2z3 = sp.diff(hs_z2z2, z3) + sp.diff(hs_z2z3, z2)
+print("$$ z2z2z3 =", sp.latex(hs_z2z2z3 * z0), "$$")
+
+
+hs_z2z3z3 = sp.diff(hs_z2z3, z3) + sp.diff(hs_z3z3, z2)
+print("$$ z2z3z3 =", sp.latex(hs_z2z3z3 * z0), "$$")
+
+
+hs_z3z3z3 = sp.diff(hs_z3z3, z3)
+print("$$ z3z3z3 =", sp.latex(hs_z3z3z3 * z0), "$$")
+
+
+hs_z0z0z = z0 * z0 * (hs_z0z0z0 * z0 + hs_z0z0z1 * z1 + hs_z0z0z2 * z2 + hs_z0z0z3 * z3)
+hs_z0z1z = z0 * z1 * (hs_z0z1z1 * z1 + hs_z0z1z2 * z2 + hs_z0z1z3 * z3)
+hs_z0z2z = z0 * z2 * (hs_z0z2z2 * z2 + hs_z0z2z3 * z3)
+hs_z0z3z = z0 * z3 * (hs_z0z3z3 * z3)
+hs_z0z = hs_z0z0z + hs_z0z1z + hs_z0z2z + hs_z0z3z
+
+
+hs_z1z1z = z1 * z1 * (hs_z1z1z1 * z1 + hs_z1z1z2 * z2 + hs_z1z1z3 * z3)
+hs_z1z2z = z1 * z2 * (hs_z1z2z2 * z2 + hs_z1z2z3 * z3)
+hs_z1z3z = z1 * z3 * (hs_z1z3z3 * z3)
+hs_z1z = hs_z1z1z + hs_z1z2z + hs_z1z3z
+
+
+hs_z2z2z = z2 * z2 * (hs_z2z2z2 * z2 + hs_z2z2z3 * z3)
+hs_z2z3z = z2 * z3 * (hs_z2z3z3 * z3)
+hs_z2z = hs_z2z2z + hs_z2z3z
+
+
+hs_z3z3z = z3 * z3 * (hs_z3z3z3 * z3)
+hs_z3z = hs_z3z3z
+
+
+hs_zzz = hs_z0z + hs_z1z + hs_z2z + hs_z3z
+print("$$ \\alpha^{hs}_{\\rho\\rho\\rho} =", sp.latex(hs_zzz.factor()), "$$")

thermolib-0.9.2/scripts/pc_saft/p_term.md

@@ -0,0 +1,24 @@
+$\frac{a}{d}$
+$$ \frac{a_{2} \left(a_{2} a_{2d} + a_{2} a_{3d} - 2 a_{3} a_{2d}\right)}{\left(a_{2} - a_{3}\right)^{2}} $$
+$\frac{a}{dd}$
+$$ \frac{a_{2}^{3} a_{2dd} + a_{2}^{3} a_{3dd} - 3 a_{2}^{2} a_{3} a_{2dd} - a_{2}^{2} a_{3} a_{3dd} + 2 a_{2}^{2} a_{3d}^{2} + 2 a_{2} a_{3}^{2} a_{2dd} - 4 a_{2} a_{3} a_{2d} a_{3d} + 2 a_{3}^{2} a_{2d}^{2}}{\left(a_{2} - a_{3}\right)^{3}} $$
+$\frac{a}{ddd}$
+$$ \frac{a_{2}^{4} a_{2ddd} + a_{2}^{4} a_{3ddd} - 4 a_{2}^{3} a_{3} a_{2ddd} - 2 a_{2}^{3} a_{3} a_{3ddd} + 6 a_{2}^{3} a_{3dd} a_{3d} + 5 a_{2}^{2} a_{3}^{2} a_{2ddd} + a_{2}^{2} a_{3}^{2} a_{3ddd} - 6 a_{2}^{2} a_{3} a_{2dd} a_{3d} - 6 a_{2}^{2} a_{3} a_{2d} a_{3dd} - 6 a_{2}^{2} a_{3} a_{3dd} a_{3d} - 6 a_{2}^{2} a_{2d} a_{3d}^{2} + 6 a_{2}^{2} a_{3d}^{3} - 2 a_{2} a_{3}^{3} a_{2ddd} + 6 a_{2} a_{3}^{2} a_{2dd} a_{2d} + 6 a_{2} a_{3}^{2} a_{2dd} a_{3d} + 6 a_{2} a_{3}^{2} a_{2d} a_{3dd} + 12 a_{2} a_{3} a_{2d}^{2} a_{3d} - 12 a_{2} a_{3} a_{2d} a_{3d}^{2} - 6 a_{3}^{3} a_{2dd} a_{2d} - 6 a_{3}^{2} a_{2d}^{3} + 6 a_{3}^{2} a_{2d}^{2} a_{3d}}{\left(a_{2} - a_{3}\right)^{4}} $$
+$\frac{a}{dddd}$
+$$ \frac{a_{2}^{5} a_{2dddd} + a_{2}^{5} a_{3dddd} - 5 a_{2}^{4} a_{3} a_{2dddd} - 3 a_{2}^{4} a_{3} a_{3dddd} + 8 a_{2}^{4} a_{3ddd} a_{3d} + 6 a_{2}^{4} a_{3dd}^{2} + 9 a_{2}^{3} a_{3}^{2} a_{2dddd} + 3 a_{2}^{3} a_{3}^{2} a_{3dddd} - 8 a_{2}^{3} a_{3} a_{2ddd} a_{3d} - 12 a_{2}^{3} a_{3} a_{2dd} a_{3dd} - 8 a_{2}^{3} a_{3} a_{2d} a_{3ddd} - 16 a_{2}^{3} a_{3} a_{3ddd} a_{3d} - 12 a_{2}^{3} a_{3} a_{3dd}^{2} - 12 a_{2}^{3} a_{2dd} a_{3d}^{2} - 24 a_{2}^{3} a_{2d} a_{3dd} a_{3d} + 36 a_{2}^{3} a_{3dd} a_{3d}^{2} - 7 a_{2}^{2} a_{3}^{3} a_{2dddd} - a_{2}^{2} a_{3}^{3} a_{3dddd} + 8 a_{2}^{2} a_{3}^{2} a_{2ddd} a_{2d} + 16 a_{2}^{2} a_{3}^{2} a_{2ddd} a_{3d} + 6 a_{2}^{2} a_{3}^{2} a_{2dd}^{2} + 24 a_{2}^{2} a_{3}^{2} a_{2dd} a_{3dd} + 16 a_{2}^{2} a_{3}^{2} a_{2d} a_{3ddd} + 8 a_{2}^{2} a_{3}^{2} a_{3ddd} a_{3d} + 6 a_{2}^{2} a_{3}^{2} a_{3dd}^{2} + 48 a_{2}^{2} a_{3} a_{2dd} a_{2d} a_{3d} - 12 a_{2}^{2} a_{3} a_{2dd} a_{3d}^{2} + 24 a_{2}^{2} a_{3} a_{2d}^{2} a_{3dd} - 24 a_{2}^{2} a_{3} a_{2d} a_{3dd} a_{3d} - 36 a_{2}^{2} a_{3} a_{3dd} a_{3d}^{2} + 24 a_{2}^{2} a_{2d}^{2} a_{3d}^{2} - 48 a_{2}^{2} a_{2d} a_{3d}^{3} + 24 a_{2}^{2} a_{3d}^{4} + 2 a_{2} a_{3}^{4} a_{2dddd} - 16 a_{2} a_{3}^{3} a_{2ddd} a_{2d} - 8 a_{2} a_{3}^{3} a_{2ddd} a_{3d} - 12 a_{2} a_{3}^{3} a_{2dd}^{2} - 12 a_{2} a_{3}^{3} a_{2dd} a_{3dd} - 8 a_{2} a_{3}^{3} a_{2d} a_{3ddd} - 36 a_{2} a_{3}^{2} a_{2dd} a_{2d}^{2} - 24 a_{2} a_{3}^{2} a_{2dd} a_{2d} a_{3d} + 24 a_{2} a_{3}^{2} a_{2dd} a_{3d}^{2} - 12 a_{2} a_{3}^{2} a_{2d}^{2} a_{3dd} + 48 a_{2} a_{3}^{2} a_{2d} a_{3dd} a_{3d} - 48 a_{2} a_{3} a_{2d}^{3} a_{3d} + 96 a_{2} a_{3} a_{2d}^{2} a_{3d}^{2} - 48 a_{2} a_{3} a_{2d} a_{3d}^{3} + 8 a_{3}^{4} a_{2ddd} a_{2d} + 6 a_{3}^{4} a_{2dd}^{2} + 36 a_{3}^{3} a_{2dd} a_{2d}^{2} - 24 a_{3}^{3} a_{2dd} a_{2d} a_{3d} - 12 a_{3}^{3} a_{2d}^{2} a_{3dd} + 24 a_{3}^{2} a_{2d}^{4} - 48 a_{3}^{2} a_{2d}^{3} a_{3d} + 24 a_{3}^{2} a_{2d}^{2} a_{3d}^{2}}{\left(a_{2} - a_{3}\right)^{5}} $$
+$\frac{a}{t}$
+$$ \frac{a_{2} \left(a_{2} a_{2t} + a_{2} a_{3t} - 2 a_{3} a_{2t}\right)}{\left(a_{2} - a_{3}\right)^{2}} $$
+$\frac{a}{td}$
+$$ \frac{a_{2}^{3} a_{2td} + a_{2}^{3} a_{3td} - 3 a_{2}^{2} a_{3} a_{2td} - a_{2}^{2} a_{3} a_{3td} + 2 a_{2}^{2} a_{3d} a_{3t} + 2 a_{2} a_{3}^{2} a_{2td} - 2 a_{2} a_{3} a_{2d} a_{3t} - 2 a_{2} a_{3} a_{2t} a_{3d} + 2 a_{3}^{2} a_{2d} a_{2t}}{\left(a_{2} - a_{3}\right)^{3}} $$
+$\frac{a}{dt}$
+$$ \frac{a_{2}^{3} a_{2td} + a_{2}^{3} a_{3td} - 3 a_{2}^{2} a_{3} a_{2td} - a_{2}^{2} a_{3} a_{3td} + 2 a_{2}^{2} a_{3d} a_{3t} + 2 a_{2} a_{3}^{2} a_{2td} - 2 a_{2} a_{3} a_{2d} a_{3t} - 2 a_{2} a_{3} a_{2t} a_{3d} + 2 a_{3}^{2} a_{2d} a_{2t}}{\left(a_{2} - a_{3}\right)^{3}} $$
+$\frac{a}{tdd}$
+$$ \frac{a_{2}^{4} a_{2tdd} + a_{2}^{4} a_{3tdd} - 4 a_{2}^{3} a_{3} a_{2tdd} - 2 a_{2}^{3} a_{3} a_{3tdd} + 2 a_{2}^{3} a_{3dd} a_{3t} + 4 a_{2}^{3} a_{3d} a_{3td} + 5 a_{2}^{2} a_{3}^{2} a_{2tdd} + a_{2}^{2} a_{3}^{2} a_{3tdd} - 2 a_{2}^{2} a_{3} a_{2dd} a_{3t} - 4 a_{2}^{2} a_{3} a_{2d} a_{3td} - 4 a_{2}^{2} a_{3} a_{2td} a_{3d} - 2 a_{2}^{2} a_{3} a_{2t} a_{3dd} - 2 a_{2}^{2} a_{3} a_{3dd} a_{3t} - 4 a_{2}^{2} a_{3} a_{3d} a_{3td} - 4 a_{2}^{2} a_{2d} a_{3d} a_{3t} - 2 a_{2}^{2} a_{2t} a_{3d}^{2} + 6 a_{2}^{2} a_{3d}^{2} a_{3t} - 2 a_{2} a_{3}^{3} a_{2tdd} + 2 a_{2} a_{3}^{2} a_{2dd} a_{2t} + 2 a_{2} a_{3}^{2} a_{2dd} a_{3t} + 4 a_{2} a_{3}^{2} a_{2d} a_{2td} + 4 a_{2} a_{3}^{2} a_{2d} a_{3td} + 4 a_{2} a_{3}^{2} a_{2td} a_{3d} + 2 a_{2} a_{3}^{2} a_{2t} a_{3dd} + 4 a_{2} a_{3} a_{2d}^{2} a_{3t} + 8 a_{2} a_{3} a_{2d} a_{2t} a_{3d} - 8 a_{2} a_{3} a_{2d} a_{3d} a_{3t} - 4 a_{2} a_{3} a_{2t} a_{3d}^{2} - 2 a_{3}^{3} a_{2dd} a_{2t} - 4 a_{3}^{3} a_{2d} a_{2td} - 6 a_{3}^{2} a_{2d}^{2} a_{2t} + 2 a_{3}^{2} a_{2d}^{2} a_{3t} + 4 a_{3}^{2} a_{2d} a_{2t} a_{3d}}{\left(a_{2} - a_{3}\right)^{4}} $$
+$\frac{a}{ddt}$
+$$ \frac{a_{2}^{4} a_{2tdd} + a_{2}^{4} a_{3tdd} - 4 a_{2}^{3} a_{3} a_{2tdd} - 2 a_{2}^{3} a_{3} a_{3tdd} + 2 a_{2}^{3} a_{3dd} a_{3t} + 4 a_{2}^{3} a_{3d} a_{3td} + 5 a_{2}^{2} a_{3}^{2} a_{2tdd} + a_{2}^{2} a_{3}^{2} a_{3tdd} - 2 a_{2}^{2} a_{3} a_{2dd} a_{3t} - 4 a_{2}^{2} a_{3} a_{2d} a_{3td} - 4 a_{2}^{2} a_{3} a_{2td} a_{3d} - 2 a_{2}^{2} a_{3} a_{2t} a_{3dd} - 2 a_{2}^{2} a_{3} a_{3dd} a_{3t} - 4 a_{2}^{2} a_{3} a_{3d} a_{3td} - 4 a_{2}^{2} a_{2d} a_{3d} a_{3t} - 2 a_{2}^{2} a_{2t} a_{3d}^{2} + 6 a_{2}^{2} a_{3d}^{2} a_{3t} - 2 a_{2} a_{3}^{3} a_{2tdd} + 2 a_{2} a_{3}^{2} a_{2dd} a_{2t} + 2 a_{2} a_{3}^{2} a_{2dd} a_{3t} + 4 a_{2} a_{3}^{2} a_{2d} a_{2td} + 4 a_{2} a_{3}^{2} a_{2d} a_{3td} + 4 a_{2} a_{3}^{2} a_{2td} a_{3d} + 2 a_{2} a_{3}^{2} a_{2t} a_{3dd} + 4 a_{2} a_{3} a_{2d}^{2} a_{3t} + 8 a_{2} a_{3} a_{2d} a_{2t} a_{3d} - 8 a_{2} a_{3} a_{2d} a_{3d} a_{3t} - 4 a_{2} a_{3} a_{2t} a_{3d}^{2} - 2 a_{3}^{3} a_{2dd} a_{2t} - 4 a_{3}^{3} a_{2d} a_{2td} - 6 a_{3}^{2} a_{2d}^{2} a_{2t} + 2 a_{3}^{2} a_{2d}^{2} a_{3t} + 4 a_{3}^{2} a_{2d} a_{2t} a_{3d}}{\left(a_{2} - a_{3}\right)^{4}} $$
+$\frac{a}{tddd}$
+$$ \frac{a_{2}^{5} a_{2tddd} + a_{2}^{5} a_{3tddd} - 5 a_{2}^{4} a_{3} a_{2tddd} - 3 a_{2}^{4} a_{3} a_{3tddd} + 2 a_{2}^{4} a_{3ddd} a_{3t} + 6 a_{2}^{4} a_{3dd} a_{3td} + 6 a_{2}^{4} a_{3d} a_{3tdd} + 9 a_{2}^{3} a_{3}^{2} a_{2tddd} + 3 a_{2}^{3} a_{3}^{2} a_{3tddd} - 2 a_{2}^{3} a_{3} a_{2ddd} a_{3t} - 6 a_{2}^{3} a_{3} a_{2dd} a_{3td} - 6 a_{2}^{3} a_{3} a_{2d} a_{3tdd} - 6 a_{2}^{3} a_{3} a_{2tdd} a_{3d} - 6 a_{2}^{3} a_{3} a_{2td} a_{3dd} - 2 a_{2}^{3} a_{3} a_{2t} a_{3ddd} - 4 a_{2}^{3} a_{3} a_{3ddd} a_{3t} - 12 a_{2}^{3} a_{3} a_{3dd} a_{3td} - 12 a_{2}^{3} a_{3} a_{3d} a_{3tdd} - 6 a_{2}^{3} a_{2dd} a_{3d} a_{3t} - 6 a_{2}^{3} a_{2d} a_{3dd} a_{3t} - 12 a_{2}^{3} a_{2d} a_{3d} a_{3td} - 6 a_{2}^{3} a_{2td} a_{3d}^{2} - 6 a_{2}^{3} a_{2t} a_{3dd} a_{3d} + 18 a_{2}^{3} a_{3dd} a_{3d} a_{3t} + 18 a_{2}^{3} a_{3d}^{2} a_{3td} - 7 a_{2}^{2} a_{3}^{3} a_{2tddd} - a_{2}^{2} a_{3}^{3} a_{3tddd} + 2 a_{2}^{2} a_{3}^{2} a_{2ddd} a_{2t} + 4 a_{2}^{2} a_{3}^{2} a_{2ddd} a_{3t} + 6 a_{2}^{2} a_{3}^{2} a_{2dd} a_{2td} + 12 a_{2}^{2} a_{3}^{2} a_{2dd} a_{3td} + 6 a_{2}^{2} a_{3}^{2} a_{2d} a_{2tdd} + 12 a_{2}^{2} a_{3}^{2} a_{2d} a_{3tdd} + 12 a_{2}^{2} a_{3}^{2} a_{2tdd} a_{3d} + 12 a_{2}^{2} a_{3}^{2} a_{2td} a_{3dd} + 4 a_{2}^{2} a_{3}^{2} a_{2t} a_{3ddd} + 2 a_{2}^{2} a_{3}^{2} a_{3ddd} a_{3t} + 6 a_{2}^{2} a_{3}^{2} a_{3dd} a_{3td} + 6 a_{2}^{2} a_{3}^{2} a_{3d} a_{3tdd} + 12 a_{2}^{2} a_{3} a_{2dd} a_{2d} a_{3t} + 12 a_{2}^{2} a_{3} a_{2dd} a_{2t} a_{3d} - 6 a_{2}^{2} a_{3} a_{2dd} a_{3d} a_{3t} + 12 a_{2}^{2} a_{3} a_{2d}^{2} a_{3td} + 24 a_{2}^{2} a_{3} a_{2d} a_{2td} a_{3d} + 12 a_{2}^{2} a_{3} a_{2d} a_{2t} a_{3dd} - 6 a_{2}^{2} a_{3} a_{2d} a_{3dd} a_{3t} - 12 a_{2}^{2} a_{3} a_{2d} a_{3d} a_{3td} - 6 a_{2}^{2} a_{3} a_{2td} a_{3d}^{2} - 6 a_{2}^{2} a_{3} a_{2t} a_{3dd} a_{3d} - 18 a_{2}^{2} a_{3} a_{3dd} a_{3d} a_{3t} - 18 a_{2}^{2} a_{3} a_{3d}^{2} a_{3td} + 12 a_{2}^{2} a_{2d}^{2} a_{3d} a_{3t} + 12 a_{2}^{2} a_{2d} a_{2t} a_{3d}^{2} - 36 a_{2}^{2} a_{2d} a_{3d}^{2} a_{3t} - 12 a_{2}^{2} a_{2t} a_{3d}^{3} + 24 a_{2}^{2} a_{3d}^{3} a_{3t} + 2 a_{2} a_{3}^{4} a_{2tddd} - 4 a_{2} a_{3}^{3} a_{2ddd} a_{2t} - 2 a_{2} a_{3}^{3} a_{2ddd} a_{3t} - 12 a_{2} a_{3}^{3} a_{2dd} a_{2td} - 6 a_{2} a_{3}^{3} a_{2dd} a_{3td} - 12 a_{2} a_{3}^{3} a_{2d} a_{2tdd} - 6 a_{2} a_{3}^{3} a_{2d} a_{3tdd} - 6 a_{2} a_{3}^{3} a_{2tdd} a_{3d} - 6 a_{2} a_{3}^{3} a_{2td} a_{3dd} - 2 a_{2} a_{3}^{3} a_{2t} a_{3ddd} - 18 a_{2} a_{3}^{2} a_{2dd} a_{2d} a_{2t} - 6 a_{2} a_{3}^{2} a_{2dd} a_{2d} a_{3t} - 6 a_{2} a_{3}^{2} a_{2dd} a_{2t} a_{3d} + 12 a_{2} a_{3}^{2} a_{2dd} a_{3d} a_{3t} - 18 a_{2} a_{3}^{2} a_{2d}^{2} a_{2td} - 6 a_{2} a_{3}^{2} a_{2d}^{2} a_{3td} - 12 a_{2} a_{3}^{2} a_{2d} a_{2td} a_{3d} - 6 a_{2} a_{3}^{2} a_{2d} a_{2t} a_{3dd} + 12 a_{2} a_{3}^{2} a_{2d} a_{3dd} a_{3t} + 24 a_{2} a_{3}^{2} a_{2d} a_{3d} a_{3td} + 12 a_{2} a_{3}^{2} a_{2td} a_{3d}^{2} + 12 a_{2} a_{3}^{2} a_{2t} a_{3dd} a_{3d} - 12 a_{2} a_{3} a_{2d}^{3} a_{3t} - 36 a_{2} a_{3} a_{2d}^{2} a_{2t} a_{3d} + 48 a_{2} a_{3} a_{2d}^{2} a_{3d} a_{3t} + 48 a_{2} a_{3} a_{2d} a_{2t} a_{3d}^{2} - 36 a_{2} a_{3} a_{2d} a_{3d}^{2} a_{3t} - 12 a_{2} a_{3} a_{2t} a_{3d}^{3} + 2 a_{3}^{4} a_{2ddd} a_{2t} + 6 a_{3}^{4} a_{2dd} a_{2td} + 6 a_{3}^{4} a_{2d} a_{2tdd} + 18 a_{3}^{3} a_{2dd} a_{2d} a_{2t} - 6 a_{3}^{3} a_{2dd} a_{2d} a_{3t} - 6 a_{3}^{3} a_{2dd} a_{2t} a_{3d} + 18 a_{3}^{3} a_{2d}^{2} a_{2td} - 6 a_{3}^{3} a_{2d}^{2} a_{3td} - 12 a_{3}^{3} a_{2d} a_{2td} a_{3d} - 6 a_{3}^{3} a_{2d} a_{2t} a_{3dd} + 24 a_{3}^{2} a_{2d}^{3} a_{2t} - 12 a_{3}^{2} a_{2d}^{3} a_{3t} - 36 a_{3}^{2} a_{2d}^{2} a_{2t} a_{3d} + 12 a_{3}^{2} a_{2d}^{2} a_{3d} a_{3t} + 12 a_{3}^{2} a_{2d} a_{2t} a_{3d}^{2}}{\left(a_{2} - a_{3}\right)^{5}} $$
+$\frac{a}{dddt}$
+$$ \frac{a_{2}^{5} a_{2tddd} + a_{2}^{5} a_{3tddd} - 5 a_{2}^{4} a_{3} a_{2tddd} - 3 a_{2}^{4} a_{3} a_{3tddd} + 2 a_{2}^{4} a_{3ddd} a_{3t} + 6 a_{2}^{4} a_{3dd} a_{3td} + 6 a_{2}^{4} a_{3d} a_{3tdd} + 9 a_{2}^{3} a_{3}^{2} a_{2tddd} + 3 a_{2}^{3} a_{3}^{2} a_{3tddd} - 2 a_{2}^{3} a_{3} a_{2ddd} a_{3t} - 6 a_{2}^{3} a_{3} a_{2dd} a_{3td} - 6 a_{2}^{3} a_{3} a_{2d} a_{3tdd} - 6 a_{2}^{3} a_{3} a_{2tdd} a_{3d} - 6 a_{2}^{3} a_{3} a_{2td} a_{3dd} - 2 a_{2}^{3} a_{3} a_{2t} a_{3ddd} - 4 a_{2}^{3} a_{3} a_{3ddd} a_{3t} - 12 a_{2}^{3} a_{3} a_{3dd} a_{3td} - 12 a_{2}^{3} a_{3} a_{3d} a_{3tdd} - 6 a_{2}^{3} a_{2dd} a_{3d} a_{3t} - 6 a_{2}^{3} a_{2d} a_{3dd} a_{3t} - 12 a_{2}^{3} a_{2d} a_{3d} a_{3td} - 6 a_{2}^{3} a_{2td} a_{3d}^{2} - 6 a_{2}^{3} a_{2t} a_{3dd} a_{3d} + 18 a_{2}^{3} a_{3dd} a_{3d} a_{3t} + 18 a_{2}^{3} a_{3d}^{2} a_{3td} - 7 a_{2}^{2} a_{3}^{3} a_{2tddd} - a_{2}^{2} a_{3}^{3} a_{3tddd} + 2 a_{2}^{2} a_{3}^{2} a_{2ddd} a_{2t} + 4 a_{2}^{2} a_{3}^{2} a_{2ddd} a_{3t} + 6 a_{2}^{2} a_{3}^{2} a_{2dd} a_{2td} + 12 a_{2}^{2} a_{3}^{2} a_{2dd} a_{3td} + 6 a_{2}^{2} a_{3}^{2} a_{2d} a_{2tdd} + 12 a_{2}^{2} a_{3}^{2} a_{2d} a_{3tdd} + 12 a_{2}^{2} a_{3}^{2} a_{2tdd} a_{3d} + 12 a_{2}^{2} a_{3}^{2} a_{2td} a_{3dd} + 4 a_{2}^{2} a_{3}^{2} a_{2t} a_{3ddd} + 2 a_{2}^{2} a_{3}^{2} a_{3ddd} a_{3t} + 6 a_{2}^{2} a_{3}^{2} a_{3dd} a_{3td} + 6 a_{2}^{2} a_{3}^{2} a_{3d} a_{3tdd} + 12 a_{2}^{2} a_{3} a_{2dd} a_{2d} a_{3t} + 12 a_{2}^{2} a_{3} a_{2dd} a_{2t} a_{3d} - 6 a_{2}^{2} a_{3} a_{2dd} a_{3d} a_{3t} + 12 a_{2}^{2} a_{3} a_{2d}^{2} a_{3td} + 24 a_{2}^{2} a_{3} a_{2d} a_{2td} a_{3d} + 12 a_{2}^{2} a_{3} a_{2d} a_{2t} a_{3dd} - 6 a_{2}^{2} a_{3} a_{2d} a_{3dd} a_{3t} - 12 a_{2}^{2} a_{3} a_{2d} a_{3d} a_{3td} - 6 a_{2}^{2} a_{3} a_{2td} a_{3d}^{2} - 6 a_{2}^{2} a_{3} a_{2t} a_{3dd} a_{3d} - 18 a_{2}^{2} a_{3} a_{3dd} a_{3d} a_{3t} - 18 a_{2}^{2} a_{3} a_{3d}^{2} a_{3td} + 12 a_{2}^{2} a_{2d}^{2} a_{3d} a_{3t} + 12 a_{2}^{2} a_{2d} a_{2t} a_{3d}^{2} - 36 a_{2}^{2} a_{2d} a_{3d}^{2} a_{3t} - 12 a_{2}^{2} a_{2t} a_{3d}^{3} + 24 a_{2}^{2} a_{3d}^{3} a_{3t} + 2 a_{2} a_{3}^{4} a_{2tddd} - 4 a_{2} a_{3}^{3} a_{2ddd} a_{2t} - 2 a_{2} a_{3}^{3} a_{2ddd} a_{3t} - 12 a_{2} a_{3}^{3} a_{2dd} a_{2td} - 6 a_{2} a_{3}^{3} a_{2dd} a_{3td} - 12 a_{2} a_{3}^{3} a_{2d} a_{2tdd} - 6 a_{2} a_{3}^{3} a_{2d} a_{3tdd} - 6 a_{2} a_{3}^{3} a_{2tdd} a_{3d} - 6 a_{2} a_{3}^{3} a_{2td} a_{3dd} - 2 a_{2} a_{3}^{3} a_{2t} a_{3ddd} - 18 a_{2} a_{3}^{2} a_{2dd} a_{2d} a_{2t} - 6 a_{2} a_{3}^{2} a_{2dd} a_{2d} a_{3t} - 6 a_{2} a_{3}^{2} a_{2dd} a_{2t} a_{3d} + 12 a_{2} a_{3}^{2} a_{2dd} a_{3d} a_{3t} - 18 a_{2} a_{3}^{2} a_{2d}^{2} a_{2td} - 6 a_{2} a_{3}^{2} a_{2d}^{2} a_{3td} - 12 a_{2} a_{3}^{2} a_{2d} a_{2td} a_{3d} - 6 a_{2} a_{3}^{2} a_{2d} a_{2t} a_{3dd} + 12 a_{2} a_{3}^{2} a_{2d} a_{3dd} a_{3t} + 24 a_{2} a_{3}^{2} a_{2d} a_{3d} a_{3td} + 12 a_{2} a_{3}^{2} a_{2td} a_{3d}^{2} + 12 a_{2} a_{3}^{2} a_{2t} a_{3dd} a_{3d} - 12 a_{2} a_{3} a_{2d}^{3} a_{3t} - 36 a_{2} a_{3} a_{2d}^{2} a_{2t} a_{3d} + 48 a_{2} a_{3} a_{2d}^{2} a_{3d} a_{3t} + 48 a_{2} a_{3} a_{2d} a_{2t} a_{3d}^{2} - 36 a_{2} a_{3} a_{2d} a_{3d}^{2} a_{3t} - 12 a_{2} a_{3} a_{2t} a_{3d}^{3} + 2 a_{3}^{4} a_{2ddd} a_{2t} + 6 a_{3}^{4} a_{2dd} a_{2td} + 6 a_{3}^{4} a_{2d} a_{2tdd} + 18 a_{3}^{3} a_{2dd} a_{2d} a_{2t} - 6 a_{3}^{3} a_{2dd} a_{2d} a_{3t} - 6 a_{3}^{3} a_{2dd} a_{2t} a_{3d} + 18 a_{3}^{3} a_{2d}^{2} a_{2td} - 6 a_{3}^{3} a_{2d}^{2} a_{3td} - 12 a_{3}^{3} a_{2d} a_{2td} a_{3d} - 6 a_{3}^{3} a_{2d} a_{2t} a_{3dd} + 24 a_{3}^{2} a_{2d}^{3} a_{2t} - 12 a_{3}^{2} a_{2d}^{3} a_{3t} - 36 a_{3}^{2} a_{2d}^{2} a_{2t} a_{3d} + 12 a_{3}^{2} a_{2d}^{2} a_{3d} a_{3t} + 12 a_{3}^{2} a_{2d} a_{2t} a_{3d}^{2}}{\left(a_{2} - a_{3}\right)^{5}} $$
+$\frac{a}{tt}$
+$$ \frac{a_{2}^{3} a_{2tt} + a_{2}^{3} a_{3tt} - 3 a_{2}^{2} a_{3} a_{2tt} - a_{2}^{2} a_{3} a_{3tt} + 2 a_{2}^{2} a_{3t}^{2} + 2 a_{2} a_{3}^{2} a_{2tt} - 4 a_{2} a_{3} a_{2t} a_{3t} + 2 a_{3}^{2} a_{2t}^{2}}{\left(a_{2} - a_{3}\right)^{3}} $$