An accelerated united-atom molecular dynamics simulation on the fast crystallization of ring polyethylene melts

The Journal of Chemical Physics
Katsumi HagitaNobuyuki Iwaoka

Abstract

To investigate crystallinities based on trans-structures, we determined the differences in the crystallization properties of ring and linear polymers by performing united-atom-model molecular dynamics (MD) simulations of homogeneous polyethylene melts of equal length, N, which refers to the number of monomers per chain. Modified parameters based on the DREIDING force field for the CH2 units were used in order to accelerate the crystallization process. To detect polymer crystallization, we introduced some local-order parameters that relate to trans-segments in addition to common crystallinities using neighboring bond orders. Through quenching MD simulations at 5 K/ns, we roughly determined temperature thresholds, Tth, at which crystallization is observed although it was hard to determine the precise Tth as observed in the laboratory time frame with the present computing resources. When N was relatively small (100 and 200), Tth was determined to be 320 and 350 K for the linear- and ring-polyethylene melts, respectively, while Tth was found to be 330 and 350 K, respectively, when N was 1000. Having confirmed that the crystallization of a ring-polyethylene melt occurs faster than that of the analogous linear melt, we conclude that ...Continue Reading

References

Jun 21, 2001·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·T MiuraY Tanabe
Dec 12, 2001·Physical Review Letters·P Welch, M Muthukumar
Jun 13, 2002·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Akira KoyamaYoshihisa Miyamoto
Mar 29, 2003·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·M Muthukumar
Jul 30, 2004·The Journal of Chemical Physics·Min Jae KoGregory C Rutledge
Feb 25, 2005·The European Physical Journal. E, Soft Matter·A HäfeleG Strobl
Oct 19, 2005·The European Physical Journal. E, Soft Matter·G Strobl
Feb 7, 2006·Journal of Molecular Graphics & Modelling·Junmei WangDavid A Case
May 16, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Toshiaki Miura, Masuhiro Mikami
Nov 26, 2008·Nature Materials·Tom McLeish
Apr 28, 2009·Physical Review Letters·Chuanfu Luo, Jens-Uwe Sommer
Oct 10, 2009·The Journal of Chemical Physics·Peng Yi, Gregory C Rutledge
Jul 20, 2011·The Journal of Chemical Physics·Peng Yi, Gregory C Rutledge
Jan 1, 2013·ACS Macro Letters·Rossana PasquinoDimitris Vlassopoulos
Jul 28, 2016·The Journal of Chemical Physics·M Muthukumar
Jan 5, 2017·The Journal of Chemical Physics·David A Nicholson, Gregory C Rutledge
Jul 2, 2018·The Journal of Chemical Physics·Kiran Iyer, Murugappan Muthukumar

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Citations

May 16, 2020·The Journal of Physical Chemistry. B·Kyle Wm HallMichael L Klein
Jan 26, 2022·The Journal of Physical Chemistry. B·Shengming JiangChuanfu Luo

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