Authors Grenzer, M. ; Ilnytskyi, J. ; Toshchevikov, V. ; Guskova, O.
Title Molecular structure of azobenzene-containing systems from classical MD simulations
Date 16.04.2015
Number 46223
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).
Publisher ScienceOpen Posters
Citation ScienceOpen Posters (2015) 2015-04-08
Tags azobenzene molecular dynamics multiscale simulations mechanics light-induced deformation stimuli-responsive materials

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