| Results are presented from 300 ns long atomistic molecular dynamics (MD) simulations of polyethylene (PE) melts, ranging in molecular length from C78 to C250. Above C156, the self-diffusion coefficient D is seen to exhibit a clear change in its power-law dependence on the molecular weight (M), significantly deviating from a Rouse (where D ~ M^(-1) ) toward a reptation-like (where D ~ M^(-2.4) ) behavior. The mean- square displacement (msd) of chain segments and the dynamic structure factor is also calculated and the crossover from the Rouse to entangled behavior is again observed above C156. A novel strategy is also developed for projecting atomistic chain configurations to their primitive paths and thereby mapping simulation trajectories onto the reptation model. Results for the friction factor, the zero-shear rate viscosity and the self-diffusion coefficient are found to be internally consistent and in agreement with experimental rheological data.
for LaTeX users @article{VAHarmandaris2003-36,
author = {V. A. Harmandaris and V. G. Mavrantzas and D. N. Theodorou and M. Kr\"oger and J. Ramírez and H. C. \"Ottinger and D. Vlassopoulos},
title = {Crossover from the Rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments},
journal = {Macromolecules},
volume = {36},
pages = {1376-1387},
year = {2003}
}
\bibitem{VAHarmandaris2003-36} V.A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, M. Kr\"oger, J. Ramírez, H.C. \"Ottinger, D. Vlassopoulos,
Crossover from the Rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments,
Macromolecules {\bf 36} (2003) 1376-1387.VAHarmandaris2003-36
V.A. Harmandaris, V.G. Mavrantzas, D.N. Theodorou, M. Kr\"oger, J. Ramírez, H.C. \"Ottinger, D. Vlassopoulos
Crossover from the Rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments
Macromolecules,36,2003,1376-1387 |
mk@mat.ethz.ch
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