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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, 3, 84—89.

Computer Simulation of Number of Discotic Porphine Derivatives with Molecular Dynamics Method

I. Yu. Luk'yanov, V. V. Sotsky, V. V. Bykova, N. V. Usol'tseva

Author affiliations
Ivanovo State University, Nanomaterials Research Institute
153025 Ivanovo, Ermak Str., 39. 

The method of molecular dynamics simulation on modern graphics controllers for complex molecular systems of large volume (one-component and binary systems of discotic porphine derivatives) was tested. It is established that the results of computer simulation have a good agreement with results of previously performed polarizing optical microscopy investigation, which makes it suitable for a direct design of new compounds or systems with the desired properties.

Keywords: discotic mesogens, molecular dynamics

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