Modeling of intermolecular interactions between epoxyamine grid and hydroxide of metals

Computer simulation in the chemical technology and engineering
Proceedings of the 2nd International Scientific Conference «Chemical Technology and Engineering»: June 24–28, 2019, Lviv: Lviv Polytechnic National University, 2018, pp. 40–42

DOI: https://doi.org/10.23939/cte2019.01.040

Authors

First and Last Name Academic degree E-mail Affiliation
Yuliya Danchenko Ph.D. u_danchenko [at] ukr.net Kharkiv National University of Civil Engineering and Architecture
Kharkiv, Ukraine
Elena Barabash Ph.D. elenlol90 [at] gmail.com Kharkiv National University of Civil Engineering and Architecture
Kharkiv, Ukraine
Alexandra Strumskas No sandrysik13 [at] rambler.ru Kharkiv National University of Civil Engineering and Architecture
Kharkiv, Ukraine

I and my co-authors (if any) authorize the use of the Paper in accordance with the Creative Commons CC BY license

First published on this website: 05.03.2019 - 11:55
Abstract

The method of quantum-chemical modeling investigates intermolecular interactions between epoxyamine grid and hydroxides of metals of various chemical nature. It was established that the influence of hydroxide on the structure and spatial conformation of the grid depends on the acid-base properties and increases with increasing alkalinity of the hydroxide. It is shown that for certain an alkaline property of hydroxide, due to strong intermolecular interactions, the spatial conformation of the grid is significantly changed.

Keywords
epoxyamine gridmetal hydroxideintermolecular interactionsacid-base properties
References

[1] Yu. Danchenko, V. Andronov, E. Barabash, T. Obigenko, E. Rybka, R. Meleshchenko, and A. Romin, “Research of the intermolecular interactions and structure in epoxyamine composites with dispersed oxides,” Eastern-European Journal of Enterprise Technologies, vol. 6, no. 12(90), pp. 4-12, 2017.

[2] Yu. Danchenko, V. Andronov, E. Rybka, and S. Skliarov, “Investigation into acid-basic equilibrium on the surface of oxides with various chemical nature,” Eastern-European Journal of Enterprise Technologies, vol. 4, no. 12(88), pp. 17-25, 2017.

First published Full Text (05.03.2019 - 11:55)
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