/mishima-melting-lines-2023

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

Primary LanguageJupyter Notebook

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

plumID:23.004 DataSpace

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.