Chain Dynamics of Bidisperse Polyethylene Melts: A Monte Carlo Study on a High-Coordination Lattice

Autor:	Ernst D. von Meerwall, Heng Lin, Wayne L. Mattice
Rok vydání:	2007
Předmět:	Polymers and Plastics Chemistry Organic Chemistry Monte Carlo method Thermodynamics Polyethylene Power law Inorganic Chemistry Molten state chemistry.chemical_compound Molecular dynamics Lattice (order) Materials Chemistry Radius of gyration Statistical physics Monte Carlo algorithm
Zdroj:	Macromolecules. 40:959-966
ISSN:	1520-5835 0024-9297
DOI:	10.1021/ma062088s
Popis:	The dynamics of bidisperse (1K/4.5K) polyethylene (PE) melts in the Rouse-reptation transitional region is studied using a newly designed dynamic Monte Carlo algorithm on a high-coordination (2nnd) lattice. The internal relaxation modes fit the KWW relationship very well. The distinctive dynamic transitions have been identified on the basis of mode analysis. The observed anomalous power law dependence of higher modes agrees very well with other earlier molecular dynamics simulations using united atom models. For the long-chain component in the mixture, the tube dilation concept has been visualized through the short-time diffusion of monomers at different concentration, although the established tube dilation theory seems to be not applicable to this transitional region. The diffusion coefficients have been calculated in real time units over the full concentration range for this mixture of PE. Converting Monte Carlo steps into real time units was based on a previously determined coefficient at the simulatio...
Databáze:	OpenAIRE
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