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Liquid Crystals and their Application
Russian Journal

Zhidkie kristally i ikh prakticheskoe ispol'zovanie

Жидкие кристаллы и их практическое использование

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Rus Eng


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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2013, 4, 87—95.

Molecular Dynamics Simulation of Supramolecular Organization and Phase State of Hexaheptyloxytriphenylene

D. O. Moskvin1, V. V. Sotsky1, A. S. Kashitsyn1,2, N. V. Usol'tseva1

Author affiliations
1Nanomaterials Research Institute, Ivanovo State University,
Ermak str. 39, 153025 Ivanovo, Russia. 
2Ivanovo State University, Shuyski branch,
Kooperativnaja str. 24, 155908 Shuya, Ivanovskaja dist., Russia

The results on calculation and interpretation of radial distribution functions for 2,3,6,7,10,11-hexaheptyloxytriphenylene obtained by the molecular dynamics simulation are presented. The features of hardware and software resources applied in the calculation experiments are described. Within the framework of the used model the obtained results of the calculation experiments are in a good agreement with the experimental data of polarizing microscopy and X-ray diffraction.

Keywords: molecular dynamics, graphics processing units, liquid crystals

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