Atomistic molecular dynamics simulation of the temperature and pressure dependences of local and terminal relaxations in cis-1,4-polybutadiene
作者： Georgia Tsolou , Vagelis A. Harmandaris , Vlasis G. Mavrantzas
DOI: 10.1063/1.2174003
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摘要: The dynamics of cis-1,4-polybutadiene (cis-1,4-PB) over a wide range temperature and pressure conditions is explored by conducting atomistic molecular (MD) simulations with united atom model on 32-chain C128 cis-1,4-PB system. local or segmental analyzed in terms the dipole moment time autocorrelation function (DACF) simulated polymer its variations, for temperatures as low 195 K pressures high 3 kbars. By Fourier transforming DACF, dielectric spectrum, e*=e′+ie″=e*(ω), computed normalized e″∕emax″vsω∕ωmax plot basis time-temperature time-pressure superposition principles. relative contribution thermal energy volume to chain relaxation processes are also calculated evaluated ratio activation at constant pressure, QV∕QP. Additional results pressur...
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M Mierzwa, G Floudas, J Dorgan, D Knauss, J Wegner, Local and global dynamics of polylactides. A dielectric spectroscopy study Journal of Non-crystalline Solids. ,vol. 307, pp. 296- 303 ,(2002) , 10.1016/S0022-3093(02)01480-1
M. St. C. Flett, Physical Properties of Polymers ,(1984)
James E. Mark, Polymer Data Handbook ,(2009)
M. Doxastakis, D. N. Theodorou, G. Fytas, F. Kremer, R. Faller, F. Müller-Plathe, N. Hadjichristidis, Chain and local dynamics of polyisoprene as probed by experiments and computer simulations Journal of Chemical Physics. ,vol. 119, pp. 6883- 6894 ,(2003) , 10.1063/1.1603720
Keiichiro Adachi, Hitotsugu Hirano, Slow Dielectric Relaxation of cis-Polyisoprene near the Glass Transition Temperature Macromolecules. ,vol. 31, pp. 3958- 3962 ,(1998) , 10.1021/MA9706788
Grant D. Smith, Oleg Borodin, Wolfgang Paul, A molecular-dynamics simulation study of dielectric relaxation in a 1,4-polybutadiene melt Journal of Chemical Physics. ,vol. 117, pp. 10350- 10359 ,(2002) , 10.1063/1.1518684
Richard Hayes Gee, Richard Hays Boyd, Conformational dynamics and relaxation in bulk polybutadienes: A molecular dynamics simulation study Journal of Chemical Physics. ,vol. 101, pp. 8028- 8038 ,(1994) , 10.1063/1.468229
A. Kisliuk, Y. Ding, J. Hwang, J. S. Lee, B. K. Annis, M. D. Foster, A. P. Sokolov, Influence of molecular architecture on fast and segmental dynamics and the glass transition in polybutadiene Journal of Polymer Science Part B. ,vol. 40, pp. 2431- 2439 ,(2002) , 10.1002/POLB.10295
G. Williams, D. C. Watts, S. B. Dev, A. M. North, Further considerations of non symmetrical dielectric relaxation behaviour arising from a simple empirical decay function Transactions of the Faraday Society. ,vol. 67, pp. 1323- 1335 ,(1971) , 10.1039/TF9716701323
P. Papadopoulos, D. Peristeraki, G. Floudas, G. Koutalas, N. Hadjichristidis, Origin of Glass Transition of Poly(2-vinylpyridine). A Temperature- and Pressure-Dependent Dielectric Spectroscopy Study Macromolecules. ,vol. 37, pp. 8116- 8122 ,(2004) , 10.1021/MA048555S