Xiaoyu-Wang-Stone/Azeotrope_S0

Predict the azeotrope in binary mixtures

Azeotrope_S0

Data repository for "Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures".

As for the S0 method, please also refer to: https://github.com/BingqingCheng/S0

Table of Contents

• Azeotrope_S0
  • Data Analysis
    • Phase Diagram
      • Example_test Water Ethanol
      • Phase_diagram.png
      • acetone_chloroform_data.csv
      • ethanol_isooctane_data.csv
      • ethanol_water_data.csv
      • hydrazine_water_data.csv
      • methanol_water_data.csv
      • phase_diagram_plot_all.ipynb
    • Previous study
    • Regular solution model
      • Fitting the regular solution model.ipynb
      • Hypothetical test
  • MD simulations for Vapor-liquid coexistence of pure substances
    • Data Analysis
    • MD Input files
      • Acetone
      • Chloroform
      • Ethanol KBUA
      • Ethanol OPLS:AA
      • Ethanol TRAPPE:UA
      • Hydrazine OPLS:AA
      • Isooctane TRAPPE:UA
      • Methanol TRAPPE:UA
      • Water SPC:E
      • Water TIP4EW
      • extract_rho.py
    • Simulation Results
  • S0 method
    • Example_1 gmx_trappe_methanol_water
      • proc.py
      • s0_fit.py
      • trj_cal.py
  • Topology+Forcefield
    • Acetone.top
    • Hydrazine.pdb
    • ISOOCTANE.pdb
    • Isooctane.top
    • KBFF-ethanol.top
    • Methanol.pdb
    • Methanol.top
    • OPLS-ethanol.top
    • TRAPPE-ethanol.top
    • chloroform + actone.top
    • ethanol.pdb
    • hydrazine + water.top
    • tip4p.pdb