Data Science for Thermodynamic Modeling: Case Study for Ionic Liquid and Hydrofluorocarbon Refrigerant Mixtures

If you use this code, please cite our paper:

Befort, Bridgette J., Alejandro Garciadiego, Jialu Wang, Ke Wang, Gabriela Franco, Edward J. Maginn, and Alexander W. Dowling. "Data science for thermodynamic modeling: Case study for ionic liquid and hydrofluorocarbon refrigerant mixtures." Fluid Phase Equilibria (2023): 113833. link

Data

HFC-32/[emim][TF2N]: modsel/paramest/emimtf2n/R32/Final_Results/r32_emimtf2n_subset.csv

HFC-125/[emim][TF2N]: modsel/paramest/emimtf2n/R125/Final_Results/r125_emimtf2n_subset.csv

HFC-32/[bmim][PF6]: modsel/paramest/bmimpf6/R32/Final_Results/r32_bmimpf6_subset.csv

Fitting and Analysis File Locations

HFC-32/[emim][TF2N] System

Position: modsel/paramest/emimtf2n/R32/Final_Results/

File List:

PR_1param_Opt1_final.ipynb: Fitting and anlysis notebook for model PR-1A
PR_1param_Opt2_final.ipynb: Fitting and anlysis notebook for model PR-1B
PR_3params_Opt1_final.ipynb: Fitting and anlysis notebook for model PR-3A
PR_3params_Opt2_final.ipynb: Fitting and anlysis notebook for model PR-3B
PR_noTdep_final.ipynb: Fitting and anlysis notebook for model PR-2
PR_linTdep_final.ipynb: Fitting and anlysis notebook for model PR-4
PR_quadTdep_final.ipynb: Fitting and anlysis notebook for model PR-6
PR_polyTdep_final.ipynb: Fitting and anlysis notebook for model PR-8
SRK_1param_Opt1_final.ipynb: Fitting and anlysis notebook for model SRK-1A
SRK_1param_Opt2_final.ipynb: Fitting and anlysis notebook for model SRK-1B
SRK_3params_Opt1_final.ipynb: Fitting and anlysis notebook for model SRK-3A
SRK_3params_Opt2_final.ipynb: Fitting and anlysis notebook for model SRK-3B
SRK_noTdep_final.ipynb: Fitting and anlysis notebook for model SRK-2
SRK_linTdep_final.ipynb: Fitting and anlysis notebook for model SRK-4
SRK_quadTdep_final.ipynb: Fitting and anlysis notebook for model SRK-6
SRK_polyTdep_final.ipynb: Fitting and anlysis notebook for model SRK-8

Initialization for each model: Data/Init_Final

Fits for each model: Data/Fits

AIC analysis for each model: Data/AIC

Covariance matrices for each model (these covariances were calculated using parmest and were not included in the paper): Data/Covariance

HFC-125/[emim][TF2N] System

Position: modsel/paramest/emimtf2n/R125/Final_Results/

Same file structure as HFC-32/[emim][TF2N] system.

HFC-32/[bmim][PF6] System

Position: modsel/paramest/bmimpf6/R32/Final_Results/

Same file structure as HFC-32/[emim][TF2N] system.

MBDoE Analysis Instructions

Position: modsel/paramest

File list:

fim_doe.py: A modified version of Pyomo.DoE for this project.
generalize_functions.py: Generalize all candidate models for easier switch.
MBDOE.py: User interface for Pyomo.DoE for this project.
Apply_MBDOE_to_models.ipynb: Model simulations and MBDoE analysis.
draw_heatmap.ipynb: MBDoE data analysis
/emimtf2n/R32/Final_Results/MBDoE/ModelDisc/: Model discrimination analysis for the HFC-32/emimTF2N system
/emimtf2n/R32/Final_Results/MBDoE/InfoContent/: Information content analysis for the HFC-32/emimTF2N system

Data list:

emimtf2n_FIM_info/: folder contains HFC-R32 (emimtf2n) system FIM prior information and heatmap solution
125_emimtf2n_FIM_info/: folder contains HFC-R125 (emimtf2n) system FIM prior information
32_bmimpf6_FIM_info/: folder contains HFC-R32 (bmimpf6) system FIM prior information

Number of experiments based on D-optimality