Supplementary data for "Molecular-scale thermally activated fractures in methane hydrates: A molecular dynamics study"
In this dataset you can find - a data sample that can be used to confirm the plots in the paper. This can be found in the folder "data_sample". Each folder inside "data_sample" is one simulation. It contains the thermodynamic output from the simulation (log.lammps), and the input...
Main Author: | |
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Format: | Dataset |
Language: | English |
Published: |
Zenodo
2019
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Subjects: | |
Online Access: | https://dx.doi.org/10.5281/zenodo.3229900 https://zenodo.org/record/3229900 |
Summary: | In this dataset you can find - a data sample that can be used to confirm the plots in the paper. This can be found in the folder "data_sample". Each folder inside "data_sample" is one simulation. It contains the thermodynamic output from the simulation (log.lammps), and the input script (mw_hydrate_pennycrack.in) and input data (s1_unit_cell_mw.data and water_methane_hydrate.sw) that enables rerunning the simulation using LAMMPS. - A custom LAMMPS region, region_ellipsoid. This has to be compiled into LAMMPS in order to create the systems that we simulate. - A python script, plot_data.py, that shows how to extract the relevant data from the lammps log files, which enables the partial reproduction of figure 3 in the paper. See instructions below for requirements to use this script. "region_ellipsoid" and "data_sample" are in zip containers. In order to use them, please unzip them and leave the resulting folders in the same directory as this README file. Installation instructions to make "plot_data.py" work (assuming you already have numpy and matplotlib): > pip3 install git+https://github.com/henriasv/regex-file-collector.git > pip3 install git+https://github.com/henriasv/lammps-logfile.git If this does not work, please contact Henrik Andersen Sveinsson, henriasv@fys.uio.no : {"references": ["Henrik Andersen Sveinsson and Anders Malthe-s\u00f8renssen. Molecular- scale thermally activated fractures in methane hydrates : a molecular dynamics study. Physical Chemistry Chemical Physics (2019"]} |
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