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Investigation of the Crossover From Simple Liquid-Like to a Polymer-Like Behavior of Polyisoprene by Means of MD Simulations

Corresponding Author

Javier Sacristan

[email protected]

Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain

Current address: Instituto de Ciencia y Tecnología de Polímeros, Juan de la Cierva 3, Madrid, 28006, Spain

Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastián, SpainSearch for more papers by this author

Javier Sacristan,

Corresponding Author

Javier Sacristan

[email protected]

Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastián, Spain

Current address: Instituto de Ciencia y Tecnología de Polímeros, Juan de la Cierva 3, Madrid, 28006, Spain

Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastián, SpainSearch for more papers by this author

First published: 20 July 2010

https://doi.org/10.1002/mats.201000014

Citations: 2

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Abstract

The crossover from small-molecule to polymer behavior in realistic models of PI at temperatures well above the glass transition is investigated by means of MD simulations. The molar masses range from the monomer to equation image = 6 800 g · mol⁻¹ which is far from the critical value for entanglement in PI. It is shown that at this temperature the non-Gaussian parameter almost vanishes in the Q-range studied. This implies Gaussian behavior in almost all the Q-range. From the mean square displacement and the incoherent scattering function behavior a smooth transition from the microscopic regime to the Rouse dynamics is observed. The Rouse behavior is achieved at chain molecular weights of about 1 000 g · mol⁻¹, which corresponds to 14 monomer units.

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Volume19, Issue7

September 24, 2010

Pages 407-413

Investigation of the Crossover From Simple Liquid-Like to a Polymer-Like Behavior of Polyisoprene by Means of MD Simulations

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Investigation of the Crossover From Simple Liquid-Like to a Polymer-Like Behavior of Polyisoprene by Means of MD Simulations

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