The dataset contain LAMMPS input files for the molecular dynamics (MD) simulations.
The dataset is is split into three sections:
a) system setup and equilibration
b) NVT thin film simulation
c) glass transition temperature.
a) SYSTEM SETUP AND EQUILIBRATION
In the folder 01_setup/ you will find the necessary files to generate the bulk and polymer film systems.
For the bulk system the files can be found in:
The input file in.bulk_setup randomly place molecules from the files
PE1.molecule, PE2.molecule and PE3.molecule into a simulation box and
energy minimises the intial structure.
in.bulk_equilibrate equilibrates the generated system.
The files used to generate the thin film can be found in:
The input file in.film_setup randomly place molecules from the files
PE1.molecule, PE2.molecule and PE3.molecule together with a graphene
surface from data.sheet into a simulation box and energy minimises the
in.film_equilibrate equilibrates the generated system.
For both bulk and film, this process was performed using different
sets of random seeds in the create atoms lines to generate different
independent starting configurations.
b) NVT THIN FILM SIMULATIONS
~/02_nvt_simulations/ contains the files in.production and data.0
which will run the NVT simulation of the polyethylene film.
c) GLASS TRANSITION TEMPERATURE
In ~/03_glass_transition/ you will find the files necessary to obtain
the glass transition temperature of polyethylene bulk and film. The
example files included are for a cooling rate of 0.9 K/ps
~/03_glass_transition/bulk_linear contains the input and data files in.bulk_linear
and equilibrated_bulk_0 used to perform linear cooling of
the bulk polyethylene
~/03_glass_transition/bulk_stepped contains the input and data files
in.bulk_step and equilibrated_bulk_0 used to perform stepped cooling
of the bulk polyethylene
~/03_glass_transition/film_stepped contains the input and data files
in.film_step and equilibrated_film_0 used to perform the stepped
cooling of the polyethylene film