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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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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2011, 3, 84—89. |
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Computer Simulation of Number of Discotic Porphine Derivatives with Molecular Dynamics Method
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I. Yu. Luk'yanov, V. V. Sotsky, V. V. Bykova, N. V. Usol'tseva
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Author affiliations
Ivanovo State University, Nanomaterials Research Institute
153025 Ivanovo, Ermak Str., 39.
E-mail: lukianov.ivan@gmail.com
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Abstract
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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