modeling

Methodological Aspects and Structure Modelling and Predicting the Behaviour of Nanocomposite Materials in QuantumWise

Authors: Belenko D. I., Therin D. V., Kondrateva O. Y., Revzina E. M., Venig S. B.

Methodological aspects and structure modelling and predicting the behaviour of nanocomposite materials in QuantumWise are discussed.

Calculation of Field Amplitude Distribution of Ultrasonic Wave Beam in Moving Media

Authors: Kositcyn N. V., Petrov V. V., Petrov A. V.

The results of acoustical (ultrasonical) wave beam amplitude distribution modeling in free space and in application of moving media are presented. The propagation of ultrasonical wave has been considered in x-y coordinate plane for infinitive plate radiator restricted on x – axis. The shift of ultrasonical beam field for different distributions of moving media velocity projections in the plane of wave propagation is considered.

The Influence of Monogaloidosubstitution on the Structure and Dynamics of Sixmember Cyclic Compounds

Authors: El’kin P. M., El’kin M. D., Pulin V. F., Babkov L. M.

The structure and vibrational states of monosubstituted cyclic compounds (monogaloidosubstituted of benzene, benzoquinone, gammapyrone and tiopiron) by density functional DFT / b3LYP 6-311G ** and 6-311+** are simulated. Vibrational states are interpreted.