Dynamics of entangled linear polymer melts: A molecular-dynamics simulation

by: Kurt Kremer, Gary S Grest

The Journal of Chemical Physics, Vol. 92, No. 8. (1990), pp. 5057-5086.

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摘要

We present an extensive molecular-dynamics simulation for a bead spring model of a melt of linear polymers. The number of monomers N covers the range from N=5 to N=400. Since the entanglement length Ne is found to be approximately 35, our chains cover the crossover from the nonentangled to the entangled regime. The Rouse model provides an excellent description for short chains N<Ne, while the dynamics of the long chains can be described by the reptation model. By mapping the model chains onto chemical species we give estimates of the times and distances of onset of the slowing down in motion due to reptation. Comparison to neutron spin-echo data confirm our mapping procedure, resolving a discrepancy between various experiments. By considering the primitive chain we are able to directly visualize the confinement to a tube. Analyzing the Rouse mode relaxation allows us to exclude the generalized Rouse models, while the original reptation prediction gives a good description of the data. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.

@article{citeulike:805254, abstract = {We present an extensive molecular-dynamics simulation for a bead spring model of a melt of linear polymers. The number of monomers N covers the range from N=5 to N=400. Since the entanglement length Ne is found to be approximately 35, our chains cover the crossover from the nonentangled to the entangled regime. The Rouse model provides an excellent description for short chains N\<Ne, while the dynamics of the long chains can be described by the reptation model. By mapping the model chains onto chemical species we give estimates of the times and distances of onset of the slowing down in motion due to reptation. Comparison to neutron spin-echo data confirm our mapping procedure, resolving a discrepancy between various experiments. By considering the primitive chain we are able to directly visualize the confinement to a tube. Analyzing the Rouse mode relaxation allows us to exclude the generalized Rouse models, while the original reptation prediction gives a good description of the data. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.}, author = {Kremer, Kurt and Grest, Gary S. }, citeulike-article-id = {805254}, doi = {http://dx.doi.org/10.1063/1.458541}, journal = {The Journal of Chemical Physics}, keywords = {lab3, polymer\_physics}, number = {8}, pages = {5057--5086}, posted-at = {2008-07-05 06:10:52}, priority = {2}, publisher = {AIP}, title = {Dynamics of entangled linear polymer melts: A molecular-dynamics simulation}, url = {http://dx.doi.org/10.1063/1.458541}, volume = {92}, year = {1990} }

RIS record

TY - JOUR ID - citeulike:805254 L3 - citeulike-article-id:805254 TI - Dynamics of entangled linear polymer melts: A molecular-dynamics simulation JF - The Journal of Chemical Physics VL - 92 IS - 8 SP - 5057 EP - 5086 PB - AIP N2 - We present an extensive molecular-dynamics simulation for a bead spring model of a melt of linear polymers. The number of monomers N covers the range from N=5 to N=400. Since the entanglement length Ne is found to be approximately 35, our chains cover the crossover from the nonentangled to the entangled regime. The Rouse model provides an excellent description for short chains N<Ne, while the dynamics of the long chains can be described by the reptation model. By mapping the model chains onto chemical species we give estimates of the times and distances of onset of the slowing down in motion due to reptation. Comparison to neutron spin-echo data confirm our mapping procedure, resolving a discrepancy between various experiments. By considering the primitive chain we are able to directly visualize the confinement to a tube. Analyzing the Rouse mode relaxation allows us to exclude the generalized Rouse models, while the original reptation prediction gives a good description of the data. The Journal of Chemical Physics is copyrighted by The American Institute of Physics. KW - lab3 KW - polymer_physics AU - Kremer, Kurt AU - Grest, Gary PY - 1990/// UR - http://dx.doi.org/10.1063/1.458541 ER -

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