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Effect of the PEK Polymer Matrix on the NLO Properties of Guest Chromophores – Computational Approach
Malgorzata Makowska-Janusik, Karolina Ordon and Roman Jaroszewicz

The effect of polyether ketone (PEK) polymer matrix on the linear and nonlinear optical (NLO) property of the 4-dimethyloamino-4’-azobenzene chromophore (DR) was investigated. First of all, the structure of the investigated PEK/DR system has been modeled by molecular dynamic simulations applying CVFF force field. The obtained structural data are typical of amorphous structure. The space location of the chromophores does not change during electric field induced alignment procedure as well as during simulated cooling process. The motion of the polymer chain play the key role in rotation of dopants. The simulated PEK/DR structures were used to compute the optical properties of the chromophore in polymer environment. One may conclude that the local field created by polymer has important value but its anisotropy does not affect the electronic properties of DR molecules. The PEK matrix is neutral for the DR chromophores and may be used to build NLO guest-host composites.

Keywords: poled polymers, PEK matrix, guest-host composites, CVFF force field method, Disperse Red chromophore

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