I just wanted to document the changes somewhere more permanent than a slack conversation.
Copied from slack:
I (ramess101) made a few changes:
1) All the data are now found in a TRC_data/ directory with a subdirectory that is the chemical formula (C2H6, C2H4, etc.)
2) The first line of each file is now a header with, "T(K) property (units) uncertainty in property (units)"
3) I have included the TDE uncertainties (even if we never use them I thought it could be helpful)
4) I have created a Tc.txt file, rather than containing the critical temperature in the .yaml file
TDE is ThermoData Engine. It is the software that automatically processes data. It is how we are determining which data sets to include or exclude. I only report a single Tc value (with uncertainty) rather than all the literature Tc values. This Tc value is the TDE estimated Tc which considers all experimental data (not just Tc experimental data) and finds the most thermodynamically consistent Tc value. This will be essentially an average of the experiments for the compounds of interest.
5) Previously I used REFPROP for DeltaHv (note that DeltaHv is now capitalized for the file name) because there are hardly any DeltaHv data for ethane. However, I am now only extracting real experimental DeltaHv data (this will be fairly scarce). Since we aren't actually using DeltaHv I though this would not be a problem. It was mainly for the case that we need DeltaHv experimental data down the road.
6) I created a lit_forcefields/ directory that contains the .yaml files for each compound (C2H6, C2H4, etc.)
7) I have restructured the .yaml files so that they only contain literature values for forcefield_params (epsilon, sigma, Lbond, Qpole) and the corresponding percent_deviations (rhol, Pv, gamma, Tc)
8) The literature forcefield_params are now contained within a single array where each element pertains to a different force field
9) sigma and Lbond are now in Angstrom and Qpole is in DAngstrom (to make it easier to compare with literature, we need to now divide these values by 10 when feeding into our functions that except nm or Dnm)
10) I created a Mw.txt file in TRC_data/ because I removed M_w from the yaml files
@ocmadin
I just wanted to document the changes somewhere more permanent than a slack conversation.
Copied from slack:
I (ramess101) made a few changes:
1) All the data are now found in a TRC_data/ directory with a subdirectory that is the chemical formula (C2H6, C2H4, etc.) 2) The first line of each file is now a header with, "T(K) property (units) uncertainty in property (units)" 3) I have included the TDE uncertainties (even if we never use them I thought it could be helpful) 4) I have created a Tc.txt file, rather than containing the critical temperature in the .yaml file TDE is ThermoData Engine. It is the software that automatically processes data. It is how we are determining which data sets to include or exclude. I only report a single Tc value (with uncertainty) rather than all the literature Tc values. This Tc value is the TDE estimated Tc which considers all experimental data (not just Tc experimental data) and finds the most thermodynamically consistent Tc value. This will be essentially an average of the experiments for the compounds of interest. 5) Previously I used REFPROP for DeltaHv (note that DeltaHv is now capitalized for the file name) because there are hardly any DeltaHv data for ethane. However, I am now only extracting real experimental DeltaHv data (this will be fairly scarce). Since we aren't actually using DeltaHv I though this would not be a problem. It was mainly for the case that we need DeltaHv experimental data down the road. 6) I created a lit_forcefields/ directory that contains the .yaml files for each compound (C2H6, C2H4, etc.) 7) I have restructured the .yaml files so that they only contain literature values for forcefield_params (epsilon, sigma, Lbond, Qpole) and the corresponding percent_deviations (rhol, Pv, gamma, Tc) 8) The literature forcefield_params are now contained within a single array where each element pertains to a different force field 9) sigma and Lbond are now in Angstrom and Qpole is in DAngstrom (to make it easier to compare with literature, we need to now divide these values by 10 when feeding into our functions that except nm or Dnm) 10) I created a Mw.txt file in TRC_data/ because I removed M_w from the yaml files