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

Weis, Jack
Issue date: 13 May 2022
Cite as:
Weis, Jack. (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},
  title       = {{Molecular Dynamics Trajectories and Anal
                ysis Code Demonstrating  Liquid-Liquid C
                riticality in the WAIL Water Model}},
  publisher   = {{Princeton University}},
  year        = 2022,
  url         = {https://doi.org/10.34770/vsj7-4j83}
}
Abstract:

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).

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Description:

This dataset is too large to download directly from this item page. You can access and download the data via Globus at this link: https://app.globus.org/file-manager?origin_id=dc43f461-0ca7-4203-848c-33a9fc00a464&origin_path=%2Fvsj7-4j83%2F (See https://docs.globus.org/how-to/get-started/ for instructions on how to use Globus; sign-in is required).

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More about this record
Author Weis, Jack
Contributors Sciortino, Francesco, Panagiotopoulos, Athanassios, Debenedetti, Pablo
Communities Chemical and Biological Engineering
Collection Tags Research Data Sets
Date Accessioned 13 May 2022
Issue date 13 May 2022
Date Created 1 April 2021
URI http://arks.princeton.edu/ark:/88435/dsp015712m969w
URI https://doi.org/10.34770/vsj7-4j83
URI https://app.globus.org/file-manager?origin_id=dc43f461-0ca7-4203-848c-33a9fc00a464&origin_path=%2Fvsj7-4j83%2F
Table of Contents README, N300 (directory), N512 (directory), N1000 (directory), OPES (directory), TWO_STATE_MODEL (directory)
Language en_US
Publisher Princeton University
Type Dataset
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