Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point

Authors: Pablo M. Piaggi, Thomas E. Gartner III, Roberto Car, Pablo G. Debenedetti

Analysis and input files to reproduce simulations of manuscript "Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point" by Piaggi, Gartner, Car, and Debenedetti.

Description of folder contents:

• BiasedCoexistence: Input and output files of biased coexistence simulations used to compute melting points for ices III, IV, V, and XIII
• ClausiusClapeyron: Scripts to integrate the Clausius-Clapeyron equation, and input and output files of simulations for ices III, IV, V, VI, and XIII.
• DataLLT: Data of liquid-liquid transition in our model
• DeepPotentialModel: DeePMD model used in our simulations
• ExperimentalResultsDigitized: Digitezed experimental data on the melting curves of polymorphs for light and heavy water
• LandauFreeEnergies: Landau model used to construct the schematic free energy surfaces shown in Figure 1 of the paper
• StandardCoexistence: Standard coexistence simulations for ices IV and V.

More information is provided in the files README.md within each folder.

Analysis is done in the following Jupyter Notebooks:

• ./BiasedCoexistence/Analysis.ipynb - Description: Results of melting curves from biased coexistence simulations for all ice polymorphs
• ./BiasedCoexistence/IceXIII/3-production/Analysis.ipynb - Description: Results of biased coexistence simulations for ice XIII
• ./BiasedCoexistence/IceIV/3-production/256molecules/Analysis.ipynb - Description: Results of biased coexistence simulations for ice IV 256 molecules
• ./BiasedCoexistence/IceIV/3-production/2048molecules/Analysis.ipynb - Description: Results of biased coexistence simulations for ice IV 2048 molecules
• ./BiasedCoexistence/IceV/3-production/Analysis.ipynb - Description: Results of biased coexistence simulations for ice V
• ./BiasedCoexistence/IceIII/3-production/Analysis.ipynb - Description: Results of biased coexistence simulations for ice III
• ./ClausiusClapeyron/Analysis.ipynb - Description: Properties of liquid water and ices along melting curves using data from the integration of the Clausius-Clapeyron eqn
• ./ClausiusClapeyron/TIP4PIce/AnalysisTIP4PIce.ipynb - Description: Melting curve of ice V within the TIP4P/Ice model from integration of the Clausius-Clapeyron eqn
• ./LandauFreeEnergies/Analysis.ipynb - Description: Schematic of free energy curves from Landau's theory

Software needed to reproduce the simulations:

Simulations were performed using the following codes:

• LAMMPS (15 Apr 2020)
• DeePMD-kit v1.0.2-1-g6aee326-dirty - source brach: r1.0 - source commit: 6aee326
• PLUMED 2.8.0-dev (git: 54560ef-dirty)

Jupyter notebooks require the following packages:

• Python 3.10.4 (main, Mar 31 2022, 08:41:55) [GCC 7.5.0]
• Matplotlib 3.5.3
• Numpy 1.22.4
• Scipy 1.7.3

Please e-mail me if you have trouble reproducing the results.