Latest Publications

Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.0c00762

Photonastic materials present a directional and repeatable deformation of the material shape due to transduction from light energy to mechanical energy. Among these materials, light-responsive polymers, composed of photochromic molecules embedded in a polymer matrix, are of high interest. The present work aims at laying the foundation stone of the modeling of the photomechanical behavior of such systems by proposing a computational strategy that is able to investigate (i) the impact of the polymer matrix on the photochromic properties of a dithienylethene (DTE) switch and (ii) the impact of the photochromic reaction on the polymer environment. Contrary to previous approaches, the present model is able to propose a realistic arrangement of the photochrome embedded in the polymer film, thanks to the adaptation of the so-called “controlled-like polymerization algorithm” [Lemarchand, C. A.; J. Chem. Phys. 2019, 50, 2249...

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