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Monitoring Diffusion of Reptating Polymer Chains by a Direct Energy Transfer Method: A Monte Carlo Simulation
Author(s) -
Tüzel Erkan,
Batuhan Kısacıkoǧlu K.,
Pekcan Önder
Publication year - 2002
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20020801)11:6<678::aid-mats678>3.0.co;2-e
Subject(s) - monte carlo method , diffusion , polymer , acceptor , kinetic monte carlo , chemistry , chemical physics , mixing (physics) , materials science , analytical chemistry (journal) , thermodynamics , physics , chromatography , organic chemistry , statistics , mathematics , quantum mechanics , condensed matter physics
A kinetic Monte Carlo method was used to simulate the diffusion of reptating polymer chains across an interface. A time‐resolved fluorescence technique in conjunction with a direct energy transfer method was used to measure the extent of diffusion of dye‐labeled reptating polymer chains. The diffusion of donor‐ and acceptor‐labeled polymer chains between adjacent compartments was randomly generated. The fluorescence decay profiles of donor molecules were simulated at several diffusion steps to produce mixing of the polymer chains. Mixing ratios of donor‐ and acceptor‐labeled polymer chains in compartments were measured at various stages (snapshots) of diffusion. It was observed that for a given molecular weight, the average interpenetration contour length was found to be proportional to the mixing ratio. Monte Carlo analysis showed that the curvilinear diffusion coefficient is inversely proportional to the weight of polymer chains during diffusion.