Describe the bug
The chemical Metadata in chemicals/Vapor Pressure/Alcock_Itkin_Horrigan_metalic_elements_sublimation.tsv only contains parameters A, B, C, D The documentation states those parameters can be used for the chemicals.dippr.EQ101 equation. However the EQ101 takes a fifth parameter E which default value is 0. With this default value the equation does not produce the original data published by Alcock.
When manually setting E=1 one can obtain correct values from EQ101. The easiest fix would be to change the default value of the python function code of EQ101 from 0 to 1. (not sure if this can break something else) Alternatively one could add a column with E=1 to the chemical metadata. With E=1 the above metadata seems to reproduce exactly the original publication data...
There is a second related issue in the liqud vapor pressure metadata chemicals/Vapor Pressure/Alcock_Itkin_Horrigan_metalic_elements.tsv In this dataset there is a column E that has the (allegedly wrong) value -3
This makes the equation non-isomorphous to that used originally Equation by Alcock. However even when setting E=1 manually the parameters fail to reproduce (exactly) the original published data by Alcock. So maybe on this dataset something else went wrong during parameter transoformation. (the error is luckily relatively small with the pressure off within a factor of 0.5-2 or so)
Additional context
For most elements the difference is small so that it can be overlooked. However for Tungsten (W) the error gets HUGE when using EQ101 without manual setting E=1 on the function. (8,36e3 Pa @ 2500K) where in fact (8,05e-4 Pa would be correct)
according to Wikipedia the 10000 Pascal pressure should not be reached until about >>5000K
bonus error
the chemical metadata table lists a Tmin of 220 K for Tungsten. However the original Publication from Alcock has the validity of this data specified from 2200K (there is a 0 missing)
For the range from 298K to 2200K and Tungsten the original Alcock publication lists an additional parameter set which is as follows: A=-0.5570 B=-43830.0000 C=2.5145 D=-0.2074 Tmin=298 Tmax=2200 (Parameters of the original Alcock publication which uses base 10 logaritm), They would need to be transformed before being useable in EQ101.
Describe the bug The chemical Metadata in
chemicals/Vapor Pressure/Alcock_Itkin_Horrigan_metalic_elements_sublimation.tsvonly contains parameters A, B, C, D The documentation states those parameters can be used for the chemicals.dippr.EQ101 equation. However the EQ101 takes a fifth parameter E which default value is 0. With this default value the equation does not produce the original data published by Alcock.When manually setting E=1 one can obtain correct values from EQ101. The easiest fix would be to change the default value of the python function code of EQ101 from 0 to 1. (not sure if this can break something else) Alternatively one could add a column with E=1 to the chemical metadata. With E=1 the above metadata seems to reproduce exactly the original publication data...
There is a second related issue in the liqud vapor pressure metadata
chemicals/Vapor Pressure/Alcock_Itkin_Horrigan_metalic_elements.tsvIn this dataset there is a column E that has the (allegedly wrong) value -3 This makes the equation non-isomorphous to that used originally Equation by Alcock. However even when setting E=1 manually the parameters fail to reproduce (exactly) the original published data by Alcock. So maybe on this dataset something else went wrong during parameter transoformation. (the error is luckily relatively small with the pressure off within a factor of 0.5-2 or so)Additional context For most elements the difference is small so that it can be overlooked. However for Tungsten (W) the error gets HUGE when using EQ101 without manual setting E=1 on the function. (8,36e3 Pa @ 2500K) where in fact (8,05e-4 Pa would be correct) according to Wikipedia the 10000 Pascal pressure should not be reached until about >>5000K
bonus error the chemical metadata table lists a Tmin of 220 K for Tungsten. However the original Publication from Alcock has the validity of this data specified from 2200K (there is a 0 missing)
For the range from 298K to 2200K and Tungsten the original Alcock publication lists an additional parameter set which is as follows: A=-0.5570 B=-43830.0000 C=2.5145 D=-0.2074 Tmin=298 Tmax=2200 (Parameters of the original Alcock publication which uses base 10 logaritm), They would need to be transformed before being useable in EQ101.