Mykola Nechytailo, Olena Nahorna, Olena Nesterova. The grounds for the modification of membranes with the help of quantum mechanical calculation method

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Parent Category: Geo-Technical Mechanics, 2020
Category: Geo-Technical Mechanics, 2020, Issue 154

Geoteh. meh. 2020, 154, 179-188

https://doi.org/10.1051/e3sconf/202016800032

 

THE GROUNDS FOR THE MODIFICATION OF MEMBRANES WITH THE HELP OF QUANTUM MECHANICAL CALCULATION METHOD

1Mykola Nechytailo, 1Olena Nahorna, 1Olena Nesterova

1Prydniprovsk State Academy of Civil Engineering and Architecture

Language: English

Abstract. In the process of water purification to increase the reflective capacity of ultrafiltration membranes, their surface modification is applied with aluminium oxychloride and polyhexamethylene guanidine hydrochloride are used. This enables to extract organic contaminations at 90% level, not less their salt balance. To estimate the reaction capacity, the method of calculation of energetic parameters and structural characteristics with the help of chemical analysis quanta is applied. For the analysis, the semiempirical method of modified neglect of diatomic overlapping is used. The prospective estimation of gel layer formation on the membrane surface is made. The method of molecular mechanics is applied in quantum-chemical calculations for each substance and the material of the membrane. While analyzing the interaction between the material of the membrane and membrane-forming supplement, the charges on molecules` atoms, the determination of energetic levels of the lower vacant and upper filled molecular orbitals and energetic gap are estimated. It was proved that aluminium oxychloride precipitates on the membrane surface due to Van der Waltz forces, and the inoculation of polyhexamethylene guanidine occurs at fiber functionalization through the formation of hydrogen type of bond between the groups С≡N polymer and =N-H group. Scientific substantiation of membrane modification was obtained.

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