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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., 2011, 4, 32—40.

Peculiaritie of Banana-Shaped Mesogen Phase Structure According to Computer Calculations

G. F. Gabdulsadykova1,2, M. A. Zharova1, V. V. Sotsky1, N. V. Usol'tseva1

Author affiliations
1Ivanovo State University, Nanomaterials Research Institute. 
153025 Ivanovo, Ermak Str., 39
2Ivanovo State Medical Academy. 
153000 Ivanovo, Av. F. Engel’s, 8

To determine the supramolecular organization of the banana-shaped compound – bis-{3,4,5-tri[4-(4'-nonyloxybenzoyloxy)]benzoylamino}-1,3-phenylene – numerous experiments were carried out by the method of molecular dynamics with molecular mechanics in the MDsimGrid program. The possible packings of the banana-shaped molecules in different phase conditions were discussed. The obtained data were compared to research results of the phase structure using synchrotron radiation method.

Keywords: banana-shaped mesogen, structure, synchrotron radiation, molecular dynamics with molecular mechanics, MDsimGrid program

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