Data for: "Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations"

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

This dataset contains the input files for the publication
"Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations"

The folder structure splits into
- two_wall_systems (contains surfaces (wall) potentials top and bottom of the simulation cell) and
- bulk_systems (fully periodic without surfaces).

Within each of these, there are "cooling" and "heating" subfolders, and these are further subdivided into cooling/heating rates. The subfolders include one or more of the following:
0.25Gamma0, 0.5Gamma0, Gamma0, 2Gamma0, 10Gamma0
which correspond to the rates in the paper, labelled similarly. The bulk_systems were only performed at the Gamma0 cooling and heating rate.

In the bulk_systems, the folders are further subdivided indicating different chain stiffnesses, including
- k1 (chain stiffness of ktheta=1)
- k2 (chain stiffness of ktheta=2)
- k2.4 (chain stiffness of ktheta=2.4)
- k3 (chain stiffness of ktheta=3)
- k4 (chain stiffness of ktheta=4)

In the two_wall_systems, these folders are further subdivided indicating the chain stiffness and the wall interaction strength, for example:
- k2.4_wall090 (chain stiffness of ktheta=2.4, wall strength epsilon_w=0.9)
- k2.4_wall180 (chain stiffness of ktheta=2.4, wall strength epsilon_w=1.8)
- k2.4_wall270 (chain stiffness of ktheta=2.4, wall strength epsilon_w=2.7)
Note that for the surface simulations only systems with a chain stiffness of ktheta-2.4 were simulated.

All simulations only require two files to run:
1) input file, named in.*
2) molecule template file, named *.txt or a data file named data.*
The input file details simulation box dimensions, geometry and forcefield potentials 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.
A data file will be generated at the end of the simulation. A lammps trajectory file will also be produced using unwrapped coordinates.

For example, to find the files corresponding to a bulk system with a chain stiffness of k=3, cooling down at a rate of Gamma0, the directory path is:
bulk_systems > cooling > Gamma0 > k3 > {chainfinaltest.txt, in.cool}
where in.cool is the input file and chainfinaltest.txt is the molecule template file.

As a second example, to find the files corresponding to a surface system with a chain stiffness of k=2.4 and a wall strength of 1.8, heating at a rate of 2Gamma0, the directory path is:
two_wall_systems > heating > 2Gamma0 > k2.4_wall180 > {data.quench_npt, in.heat}
where in.heat is the input file and data.quench_npt is the data file.