The grounds for the modification of membranes with the help of quantum mechanical calculation method

Higher Education State Institution “Prydniprovsk State Academy of Civil Engineering and Architecture”, 49600, Dnipro, Chernyshevskoho Str., 24a, Ukraine

^* Corresponding author: ek_n@i.ua

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 quantumchemical 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.