Supplementary data for "Molecular-scale thermally activated fractures in methane hydrates: A molecular dynamics study"

• Main Author: Sveinsson, Henrik Andersen
• Format: Other/Unknown Material
• Language: English
• Published: Zenodo 2019
• Subjects: Molecular dynamics; Methane hydrate; Clathrate; Fracture
• Online Access: https://doi.org/10.5281/zenodo.3229900

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, [e-mail]