Abstract
The mobility of polymer chains in perfect polyethylene crystal was calculated as a function of temperature and chain length through Molecular dynamics in united atom approximation. The results demonstrate that the chain mobility drastically increases in the vicinity of the phase transition from the orthorhombic to quasi-hexagonal phase. In the quasi-hexagonal phase, the chain mobility is almost independent on temperature and inversely proportional to the chain length.
Similar content being viewed by others
References
E. A. Zubova, N. K. Balabaev, A. I. Musienko, et al., J. Chem. Phys. 136, 224906 (2012).
J. A. O. Bruno, N. L. Allan, T. H. K. Barron, and A. D. Turner, Phys. Rev. B 58, 8416 (1998).
T. Yemni and R. L. McCullough, J. Polym. Sci.: Polym. Phys. Ed. 11, 1385 (1973).
D. C. Bassett, Polymer 17, 460 (1976).
M. Hikosaka, K. Tsukijima, S. Rastogi, and A. Keller, Polymer 33, 2502 (1992).
M. de Langen and K. O. Prins, Chem. Phys. Lett. 299, 195 (1999).
G. Ungar, Polymer 34, 2050 (1993).
S. Plimpton, J. Comp. Phys. 117, 1 (1995).
S. L. Mayo, B. D. Olafson, and W. A. Goddard, J. Phys. Chem. 94, 8897 (1990).
W. Shinoda, M. Shiga, and M. Mikami, Phys. Rev. B 69, 134103 (2004).
E. A. Zubova, A. I. Musienko, N. K. Balabaev, et al., Dokl. Phys. Chem. 418, 15 (2008).
E. A. Zubova, L. I. Manevich, and N. K. Balabaev, J. Exp. Theor. Phys. 88, 586 (1999).
E. A. Zubova, N. K. Balabaev, and L. I. Manevitch, Polymer 48, 1802 (2007).
R. H. Boyd, Polymer 26(323), 1123 (1985).
V. V. Atrazhev, S. F. Burlatsky, D. V. Dmitriev, and V. I. Sultanov, J. Stat. Mech., P02004 (2013).
Author information
Authors and Affiliations
Corresponding author
Additional information
The article is published in the original.
Rights and permissions
About this article
Cite this article
Sultanov, V.I., Atrazhev, V.V., Dmitriev, D.V. et al. Molecular dynamics simulation of chains mobility in polyethylene crystal. Jetp Lett. 98, 294–297 (2013). https://doi.org/10.1134/S0021364013180112
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0021364013180112