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Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface.

dc.contributor.author Charbonneau, Patrick
dc.contributor.author Stark, Holger
dc.contributor.author Tavarone, R
dc.coverage.spatial United States
dc.date.accessioned 2017-08-23T15:42:06Z
dc.date.available 2017-08-23T15:42:06Z
dc.date.issued 2016-03-14
dc.identifier https://www.ncbi.nlm.nih.gov/pubmed/26979700
dc.identifier.uri https://hdl.handle.net/10161/15336
dc.description.abstract Recent experiments have demonstrated that in a dense monolayer of photo-switchable dye methyl-red molecules the relaxation of an initial birefringence follows a power-law decay, typical for glass-like dynamics. The slow relaxation can efficiently be controlled and accelerated by illuminating the monolayer with circularly polarized light, which induces trans-cis isomerization cycles. To elucidate the microscopic mechanism, we develop a two-dimensional molecular model in which the trans and cis isomers are represented by straight and bent needles, respectively. As in the experimental system, the needles are allowed to rotate and to form overlaps but they cannot translate. The out-of-equilibrium rotational dynamics of the needles is generated using kinetic Monte Carlo simulations. We demonstrate that, in a regime of high density and low temperature, the power-law relaxation can be traced to the formation of spatio-temporal correlations in the rotational dynamics, i.e., dynamic heterogeneity. We also show that the nearly isotropic cis isomers can prevent dynamic heterogeneity from forming in the monolayer and that the relaxation then becomes exponential.
dc.language eng
dc.relation.ispartof J Chem Phys
dc.relation.isversionof 10.1063/1.4943393
dc.title Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface.
dc.type Journal article
pubs.author-url https://www.ncbi.nlm.nih.gov/pubmed/26979700
pubs.begin-page 104703
pubs.issue 10
pubs.organisational-group Chemistry
pubs.organisational-group Duke
pubs.organisational-group Physics
pubs.organisational-group Trinity College of Arts & Sciences
pubs.publication-status Published
pubs.volume 144
dc.identifier.eissn 1089-7690


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