Data for: "The impact of plasticisers on crystal nucleation, growth and melting in linear polymers"

Dataset

Description

The zipped files contains this information in a README file and input files for LAMMPS simulations as described below.

All of the simulations for this publication were performed with LAMMPS version lammps/intel-2020.4/29Sep2021

Folder structure splits into filler_surface system and bulk_melt systems. Within filler_surface folder, folders named "0_dil", "05_dil", "10_dil" and "15_dil" can be found, within each of these folders, three "cooling" folders for three repeats are found along with "iso_growth_T061" and "iso_max_growth_T" for the isothermal simulations at T=0.61 and T at max growth rate respectively. Within "iso_growth_T061" a heating folder is located.

Inside the "bulk_melt" folder, a cooling folder, three isotherm_T061 and three isotherm_T097 folders can be found. In the case of the isotherm folders the three copies are for the three repeats with different seed numbers.

All simulations only require two files to run:
1) input file
2) molecule template file

The input file details simulation box dimensions and geometry as well as which ensemble to perform the molecular dynamics simulations in.
The molecule template file details the coordinates of all beads that make up a single polymer chain. Diluent beads are added via the input file.

Lammps simulation jobs are submitted using the following command in the terminal for cooling simulations as an example:

mpirun -np $SLURM_NPROCS lmp_mpi_O2-xHost-fp-model-precise < in.npt_cool > out.npt_cool

Or for heating simulations:

mpirun -np $SLURM_NPROCS lmp_mpi_O2-xHost-fp-model-precise < in.npt_heat > out.npt_heat

A data file will be generated at the end of the simulation. Importantly a lammps trajectory file will also be produced using unwrapped coordinates.
Date made available24 Apr 2024
PublisherUniversity of Strathclyde

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