Equilibrated Kremer-Grest polymer melts of M=500 linear chains with Z=100 entanglements for varying chain stiffness.

Kremer-Grest model polymer melts of highly entangled linear chains. Each melt has approximately 500 chains of Z=100 entanglements each. Systems have been generated for integer and half-integer stiffness kappa=-2.0 to 6.0. System sizes range from 8M to 2M beads.

For details regarding the equilibration process and the Kremer-Grest polymer model see C. Svaneborg & R. Everaers ""Multiscale equilibration of highly entangled isotropic model polymer melts" J. Chem. Phys. 158, 054903 (2023)  https://doi.org/10.1063/5.0123431

Filenames denote the kappa used when equilibrating the melt as well as the number of entanglements Z and the number of molecules M. The files are in ASCII format in the format of a LAMMPS data files. (https://lammps.sandia.gov) The semantics is self-explanatory, sections contains id, molecule, unwrapped coordinates of all beads, as well as bond and angular interactions between all beads.

We acknowledge that part of the results of this research was obtained using the PRACE Research Infrastructure resource Joliot-Curie SKL based in France at GENCI@CEA. Computing facilities were provided by the eScience Center at the University of Southern Denmark and financed by the Faculty of Science.

Please cite as:

@article{MultiscaleEquilibrationHighlyEntangledIsotropicModelPolymerMelts,
    author = {Svaneborg,Carsten  and Everaers,Ralf },
    title = {Multiscale equilibration of highly entangled isotropic model polymer melts},
    journal = {J. Chem. Phys.},
    volume = {158},
    number = {5},
    pages = {054903},
    year = {2023},
    doi = {10.1063/5.0123431},

    URL = {https://doi.org/10.1063/5.0123431}

}

@misc{EquilibratedKGMeltsZ100,
author = {Svaneborg,Carsten  and Everaers,Ralf},
title = {Equilibrated Kremer-Grest polymer melts of M=500 linear chains with Z=100 entanglements for varying chain stiffness.},
month = feb,
year = 2023,
publisher = {Zenodo},
version = {1.0},
doi = {10.5281/zenodo.7319837},
url = {https://doi.org/10.5281/zenodo.7319837}
}