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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., 2013, 2, 62—72. |
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Computer Simulation of Floating Layers of Alkoxysubstituted meso-Tetraphenylporphine and Their Metal Complexes
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A. V. Kazak, V. V. Sotsky, N. V. Usol'tseva
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Author affiliations
Ivanovo State University, Nanometarials Research Institute
153025 Ivanovo, Ermak Str., 39.
E-mail: alexkazak86@gmail.com
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Abstract
The approbation of the molecular dynamics simulation application for polyatomic systems on modern graphic controllers is made. The method of numerical simulation for floating layers based on the application of combined boundary conditions for the molecular dynamics method is offered for the first time. According to the received model the calculations which were consistent with experimental data for alkoxysubstituted meso-tetraphenylporphines were carried out.
Keywords: alkoxysubstituted meso-tetraphenylporphines, computer simulation, molecular dynamics, floating layers.
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