@article{3de05b3a96584e72b2e304b8d09d5369,
title = "A coarse-grain model for entangled polyethylene melts and polyethylene crystallization",
abstract = "The Shinoda-DeVane-Klein (SDK) model is herein demonstrated to be a viable coarse-grain model for performing molecular simulations of polyethylene (PE), affording new opportunities to advance molecular-level, scientific understanding of PE materials and processes. Both structural and dynamical properties of entangled PE melts are captured by the SDK model, which also recovers important aspects of PE crystallization phenomenology. Importantly, the SDK model can be used to represent a variety of materials beyond PE and has a simple functional form, making it unique among coarse-grain PE models. This study expands the suite of tools for studying PE in silico and paves the way for future work probing PE and PE-based composites at the molecular level.",
author = "Hall, {Kyle Wm} and Sirk, {Timothy W.} and Klein, {Michael L.} and Wataru Shinoda",
note = "Funding Information: The authors thank the U.S. Army Research Laboratory for its support (Contract Nos. W911NF-16-2-0189 and W911NF-18-S-0269). This study was conducted using Temple University's high-performance computing (HPC) resources and was thus also partially supported by the National Science Foundation through major research instrumentation Grant No. 1625061. This work was completed in part while K. Wm. Hall was an International Research Fellow of the Japan Society for the Promotion of Science (JSPS); K. Wm. Hall thanks JSPS for their support. M. L. Klein thanks H. R. H. Sheikh Saud for his support via a Sheikh Saqr Research Fellowship. Funding Information: The authors thank the U.S. Army Research Laboratory for its support (Contract Nos. W911NF-16-2-0189 and W911NF-18-S-0269). This study was conducted using Temple University{\textquoteright}s high-performance computing (HPC) resources and was thus also partially supported by the National Science Foundation through major research instrumentation Grant No. 1625061. This work was completed in part while K. Wm. Hall was an International Research Fellow of the Japan Society for the Promotion of Science (JSPS); K. Wm. Hall thanks JSPS for their support. M. L. Klein thanks H. R. H. Sheikh Saud for his support via a Sheikh Saqr Research Fellowship. Publisher Copyright: {\textcopyright} 2019 Author(s).",
year = "2019",
month = jun,
day = "28",
doi = "10.1063/1.5092229",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "24",
}