def CH3CHO_shomate(output_file=None):
"""Raw data from CRC handbook, 91st edition
H is constrained to 0 since it can be lumped with F
"""
Ts = [
298.15, 300.0, 400.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0,
1100.0, 1200.0, 1300.0, 1400.0, 1500.0
]
Ss = [
263.84, 264.18, 281.62, 297.54, 312.36, 326.23, 339.26, 351.52, 363.1,
374.04, 384.4, 394.23, 403.57, 412.46
]
Cps = [
55.318, 55.51, 66.282, 76.675, 85.942, 94.035, 101.07, 107.19, 112.49,
117.08, 121.06, 124.5, 127.49, 130.09
]
Hs = [
0.0, 0.103, 6.189, 13.345, 21.486, 30.494, 40.258, 50.698, 61.669,
73.153, 85.065, 97.344, 109.954, 122.834
]
params0 = [
30.09200, 6.832514, 6.793435, -2.534480, 0.082139, -250.8810, 223.3967,
-241.8264
]
params = fit_shomate(Ts, Cps, Hs, Ss, params0, output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def CH3OH_shomate(output_file=None):
""" Raw data from CRC handbook, 91st edition
H is constrained to 0 since it can be lumped with F
"""
Ts = [
298.15, 300.0, 400.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0,
1100.0, 1200.0, 1300.0, 1400.0, 1500.0
]
Ss = [
239.865, 240.139, 253.845, 266.257, 277.835, 288.719, 298.987, 308.696,
317.896, 326.629, 334.93, 342.833, 350.367, 357.558
]
Cps = [
44.101, 44.219, 51.713, 59.8, 67.294, 73.958, 79.838, 85.025, 89.597,
93.624, 97.165, 100.277, 103.014, 105.422
]
Hs = [
0.0, 0.082, 4.864, 10.442, 16.803, 23.873, 31.569, 39.817, 48.553,
57.718, 67.262, 77.137, 87.304, 97.729
]
params0 = [
30.09200, 6.832514, 6.793435, -2.534480, 0.082139, -250.8810, 223.3967,
-241.8264
]
params = fit_shomate(Ts, Cps, Hs, Ss, params0, output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def CH3CH2OH_shomate(output_file=None):
"""Raw data from CRC handbook, 91st edition
H is constrained to 0 since it can be lumped with F
"""
Ts = [
298.15, 300.0, 400.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0,
1100.0, 1200.0
]
Ss = [
281.622, 282.029, 303.076, 322.75, 341.257, 358.659, 375.038, 390.482,
405.075, 418.892, 431.997
]
Cps = [
65.652, 65.926, 81.169, 95.4, 107.656, 118.129, 127.171, 135.049,
141.934, 147.958, 153.232
]
Hs = [
0.0, 0.122, 7.474, 16.318, 26.487, 37.79, 50.065, 63.185, 77.042,
91.543, 106.609
]
params0 = [
30.09200, 6.832514, 6.793435, -2.534480, 0.082139, -250.8810, 223.3967,
-241.8264
]
params = fit_shomate(Ts, Cps, Hs, Ss, params0, output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def H2O_shomate(output_file=None):
Ts = np.array([100,200,298.15,300,400,500,600])
Cps = np.array([33.299,33.349,33.59,33.596,34.262,35.226,36.325])
Hs = np.array([-6.615,-3.282,0,0.062,3.452,6.925,10.501])
Ss = np.array([152.388,175.485,188.834,189.042,198.788,206.534,213.052])
params0 = [30.09200,6.832514,6.793435,
-2.534480,0.082139,-250.8810,223.3967,-241.8264]
params = fit_shomate(Ts,Cps,Hs,Ss,params0,output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def H2O_shomate(output_file=None):
Ts = np.array([100, 200, 298.15, 300, 400, 500, 600])
Cps = np.array([33.299, 33.349, 33.59, 33.596, 34.262, 35.226, 36.325])
Hs = np.array([-6.615, -3.282, 0, 0.062, 3.452, 6.925, 10.501])
Ss = np.array([152.388, 175.485, 188.834, 189.042, 198.788, 206.534, 213.052])
params0 = [30.09200, 6.832514, 6.793435,
-2.534480, 0.082139, -250.8810, 223.3967, -241.8264]
params = fit_shomate(Ts, Cps, Hs, Ss, params0, output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def CH3CHO_shomate(output_file=None):
"""Raw data from CRC handbook, 91st edition
H is constrained to 0 since it can be lumped with F
"""
Ts = [298.15, 300.0, 400.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0, 1100.0, 1200.0, 1300.0, 1400.0, 1500.0]
Ss = [263.84, 264.18, 281.62, 297.54, 312.36, 326.23, 339.26, 351.52, 363.1, 374.04, 384.4, 394.23, 403.57, 412.46]
Cps = [55.318, 55.51, 66.282, 76.675, 85.942, 94.035, 101.07, 107.19, 112.49, 117.08, 121.06, 124.5, 127.49, 130.09]
Hs = [0.0, 0.103, 6.189, 13.345, 21.486, 30.494, 40.258, 50.698, 61.669, 73.153, 85.065, 97.344, 109.954, 122.834]
params0 = [30.09200,6.832514,6.793435,
-2.534480,0.082139,-250.8810,223.3967,-241.8264]
params = fit_shomate(Ts,Cps,Hs,Ss,params0,output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def CH3CH2OH_shomate(output_file=None):
"""Raw data from CRC handbook, 91st edition
H is constrained to 0 since it can be lumped with F
"""
Ts = [298.15, 300.0, 400.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0, 1100.0, 1200.0]
Ss = [281.622, 282.029, 303.076, 322.75, 341.257, 358.659, 375.038, 390.482, 405.075, 418.892, 431.997]
Cps = [65.652, 65.926, 81.169, 95.4, 107.656, 118.129, 127.171, 135.049, 141.934, 147.958, 153.232]
Hs = [0.0, 0.122, 7.474, 16.318, 26.487, 37.79, 50.065, 63.185, 77.042, 91.543, 106.609]
params0 = [30.09200,6.832514,6.793435,
-2.534480,0.082139,-250.8810,223.3967,-241.8264]
params = fit_shomate(Ts,Cps,Hs,Ss,params0,output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
def CH3OH_shomate(output_file=None):
""" Raw data from CRC handbook, 91st edition
H is constrained to 0 since it can be lumped with F
"""
Ts = [298.15, 300.0, 400.0, 500.0, 600.0, 700.0, 800.0, 900.0, 1000.0, 1100.0, 1200.0, 1300.0, 1400.0, 1500.0]
Ss = [239.865, 240.139, 253.845, 266.257, 277.835, 288.719, 298.987, 308.696, 317.896, 326.629, 334.93, 342.833, 350.367, 357.558]
Cps = [44.101, 44.219, 51.713, 59.8, 67.294, 73.958, 79.838, 85.025, 89.597, 93.624, 97.165, 100.277, 103.014, 105.422]
Hs = [0.0, 0.082, 4.864, 10.442, 16.803, 23.873, 31.569, 39.817, 48.553, 57.718, 67.262, 77.137, 87.304, 97.729]
params0 = [30.09200,6.832514,6.793435,
-2.534480,0.082139,-250.8810,223.3967,-241.8264]
params = fit_shomate(Ts,Cps,Hs,Ss,params0,output_file)
params[-3] -= params[-1]
params[-1] -= params[-1]
return params
