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

<p>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.</p> <p>For details regarding the equilibration process and the Kremer-Grest polymer model see C. Svaneborg &amp; R. Everaers &quot;&quot;Multiscale equilibration of highly entangled isotropic model polymer melts&quot; J. Chem. Phys. 158, 054903 (2023)&nbsp; <a href="https://doi.org/10.1063/5.0123431">https://doi.org/10.1063/5.0123431</a></p> <p>Filenames denote the kappa&lt;value&gt; used when equilibrating the melt as well as the number of entanglements Z&lt;number&gt; and the number of molecules M&lt;number&gt;. 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.</p> <p>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.</p> <p>Please cite as:</p> <p>@article{MultiscaleEquilibrationHighlyEntangledIsotropicModelPolymerMelts,<br> &nbsp;&nbsp;&nbsp; author = {Svaneborg,Carsten &nbsp;and Everaers,Ralf },<br> &nbsp;&nbsp;&nbsp; title = {Multiscale equilibration of highly entangled isotropic model polymer melts},<br> &nbsp;&nbsp;&nbsp; journal = {J. Chem. Phys.},<br> &nbsp;&nbsp;&nbsp; volume = {158},<br> &nbsp;&nbsp;&nbsp; number = {5},<br> &nbsp;&nbsp;&nbsp; pages = {054903},<br> &nbsp;&nbsp;&nbsp; year = {2023},<br> &nbsp;&nbsp;&nbsp; doi = {10.1063/5.0123431},</p> <p>&nbsp;&nbsp;&nbsp; URL = {https://doi.org/10.1063/5.0123431}</p> <p>}<br> &nbsp;</p> <pre>@misc{EquilibratedKGMeltsZ100, author = {Svaneborg,Carsten &nbsp;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} }</pre>