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Molecular structure of azobenzene-containing systems from classical MD simulations

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This work has been published open access under Creative Commons Attribution License CC BY 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Conditions, terms of use and publishing policy can be found at www.scienceopen.com.

Stimuli-responsive materials, Azobenzene, Molecular dynamics, Multiscale simulations, Mechanics, Light-induced deformation

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      Abstract

      Azobenzene-containing side chain polymers [1,2] and molecular glasses based on propeller-like C3-symmetric azobenzene mesogenes [3] are investigated in classical molecular dynamics simulations. Two length scales are considered: (i) the molecular level with atomistic resolution, where reversible conformational changes of azobenzene chromophores upon light illumination lead to contractions/extensions of low amplitudes due to a limited size of mesogene groups, and (ii) the mesoscopic level, where light-induced molecular movements are observed over larger distances, comparable with the gyration radius of polymer chains. The influence of isomerization and orientation mechanisms on molecular structure and light-induced deformation is elucidated. [1] J. Ilnytskyi et al., J. Chem. Phys. 135, 044901 (2011). [2] M Saphiannikova et al., Proceedings of SPIE "Optical Materials and Biomaterials in Security and Defence Systems Technology X", 8901, 890138 (2013). [3] N.S. Jadavalli et al., Appl. Phys. Lett. 105, 051601 (2014).

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      10.14293/P2199-8442.1.SOP-MATSCI.PWGHSH.v1

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