Kinetic aspects of the coil-stretch transition of polymer chains in dilute solution under extensional flow
When linear polymer chains in dilute solution are subject to extensional flow, each chain in the sample experiences the coil-stretch transition at a different time. Using Brownian dynamics simulation,...
When linear polymer chains in dilute solution are subject to extensional flow, each chain in the sample experiences the coil-stretch transition at a different time. Using Brownian dynamics simulation,...
Diffusion-influenced reversible energy transfer reactions between polymers
Diffusion-influenced reversible reactions of polymers are investigated by using the hierarchical reaction–diffusion equations for end-functionalized Rouse chains. It is found that distinct dynami...
Diffusion-influenced reversible reactions of polymers are investigated by using the hierarchical reaction–diffusion equations for end-functionalized Rouse chains. It is found that distinct dynami...
Random growth statistics of long-chain single molecule poly-(p-phenylene vinylene)
J. Chem. Phys. 115, 9585 (2001); doi:10.1063/1.1413975
Issue Date: 22 November 2001
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Structures of poly-(p-phenylene vinylene) (PPV) were generated using a random growth algorithm. The algorithm assumes that the configuration of a part of the polymer (a few monomers length) can be sampled from the configuration of a PPV trimer. The probabilities of the configurations of the trimer are taken as the Boltzmann weight of the energies. We constructed several types of polymers with different numbers of cis-defects which were added to the polymer either uniformly or randomly distributed within the entire polymer. Polymer characteristics, such as conjugation length, end-to-end distance, and radius of gyration, were also calculated. The trends of these characteristics were found to be inversely proportional with the number of cis-defects in the polymer. Although average conjugation lengths are generally independent of the distribution of cis-defects, the morphology of the polymer is dependent on cis-defect distribution. This suggests that conformational disorder rather than cis-defect density is the determining factor in exciton localization and diffusion in these systems. Finally, we derive a simple model similar to the Ising model that relates the energy needed to break conjugation to the average conjugation length. ©2001 American Institute of Physics.
| History: | Received 13 March 2001; accepted 6 September 2001 |
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