Molecular Dynamics Trajectories and Analysis Code Demonstrating Liquid-Liquid Criticality in the WAIL Water Model

Weis, Jack; Sciortino, Francesco; Panagiotopoulos, Athanassios; Debenedetti, Pablo
Issue date: 2022
Rights:
 Creative Commons Attribution 4.0 International (CC BY)
Cite as:
Weis, Jack, Sciortino, Francesco, Panagiotopoulos, Athanassios, & Debenedetti, Pablo. (2022). Molecular Dynamics Trajectories and Analysis Code Demonstrating Liquid-Liquid Criticality in the WAIL Water Model [Data set]. Princeton University. https://doi.org/10.34770/vsj7-4j83
@electronic{weis_jack_2022,
  author      = {Weis, Jack and
                Sciortino, Francesco and
                Panagiotopoulos, Athanassios and
                Debenedetti, Pablo},
  title       = {{Molecular Dynamics Trajectories and Anal
                ysis Code Demonstrating Liquid-Liquid Cr
                iticality in the WAIL Water Model}},
  publisher   = {{Princeton University}},
  year        = 2022,
  url         = {https://doi.org/10.34770/vsj7-4j83}
}
Description:

These GROMACS trajectories show the existence of a critical point in deeply supercooled WAIL water. Also included is the code necessary to reproduce the figures in the corresponding paper from these trajectories. From this data the critical temperature, pressure, and density of the model can be found, and critical fluctuations in the deeply supercooled liquid can be directly observed (in a computer-simulation sense).

Show More
More about this record
Authors Weis, Jack
Sciortino, Francesco
Panagiotopoulos, Athanassios
Debenedetti, Pablo
Domains Engineering
Communities Chemical and Biological Engineering
Issue date 2022
Date Created 2022-01-01
Date Modified 2024-10-22
URI https://doi.org/10.34770/vsj7-4j83
URI http://arks.princeton.edu/ark:/88435/dsp015712m969w
Publisher Princeton University
Type Dataset
Funders MIUR PRIN, 2017Z55KCW
National Science Foundation, CHE-1856704
Show More