Keywords
koagulyant
rentgenfluoressent tahlil
IQ- spektroskopiya
DFT modellashtirish
alunit
suv tozalash.
How to Cite
Abstract
Ushbu maqolada turli sintez haroratlarida (80, 90 va 100 °C) olingan polialyuminiy gidroksosulfat (PAGS/PAHS) namunalarining kimyoviy tarkibi rentgenfluoressent tahlil (XRF, Rigaku NEX DE, FP-usuli), funksional guruhlari va koordinatsion bog‘lanish xususiyatlari Fur’e-transformatsiyali infraqizil spektroskopiya (IQ, ATR-MIRacle10, Olmos/ZnSe kristali), molekulaning fazoviy tuzilishi va fizik-kimyoviy xossalari esa funksional zichliklar nazariyasi (DFT) doirasida o‘rganildi. XRF natijalariga ko‘ra namunalarning asosiy tarkibiy qismlari SO3 (70,0-77,3 mass.%) va Al2O3 (13,9-15,0 mass.%) bo‘lib, K2O, CaO, TiO2, SiO2, P2O5 hamda Fe, Ni, Cu, Zn, Ga, W ning iz miqdorlari aniqlandi; hisoblangan SO4²⁻/Al molyar nisbati (2,97-3,54) tarkibda ancha miqdorda bog‘lanmagan sulfat guruhlari saqlanib qolganini ko‘rsatdi. IQ spektrlarida OH- guruhlarining (3600-3400 sm⁻¹), H-O-H deformatsiyasining (1650-1600 sm⁻¹), sulfat ionining ν3 tebranishi (1066-1062 sm⁻¹) hamda Al-O tebranishlarining (600-400 sm⁻¹) polosalari qayd etildi. DFT usulida minimal energiya tamoyili asosida topilgan eng barqaror fazoviy tuzilish asosida bog‘ uzunliklari, valent burchaklari, dipol momenti, zaryadlar taqsimoti hamda entalpiya va entropiya kabi parametrlar nazariy jihatdan bashorat qilindi. Uch usul (XRF, IQ, DFT) natijalarining birgalikdagi tahlili Al atomlari orasida gidrokso- va sulfato-ko‘prikchalar orqali bog‘langan polimer strukturaning mavjudligini tasdiqladi va mahalliy alunit xom ashyosi asosida samarali koagulyant ishlab chiqarish texnologiyasini takomillashtirish uchun ilmiy asos bo‘lib xizmat qiladi.References
1. Bertsch P.M., Parker D.R. Aqueous polynuclear aluminum species // The Environmental Chemistry of Aluminum / Ed. by G. Sposito. 2nd ed. Boca Raton: CRC Press,
1996. P. 117–168.
2. Bottero J.Y., Cases J.M., Fiessinger F., Poirier J.E. Studies of hydrolyzed aluminum chloride solutions.
1. Nature of aluminum species and composition of aqueous solutions // The Journal of Physical Chemistry.
1980. Vol. 84, No.
22. P. 2933–2939.
3. Duan J., Gregory J. Coagulation by hydrolysing metal salts // Advances in Colloid and Interface Science.
2003. Vol. 100–102. P. 475–502.
4. Hohenberg P., Kohn W. Inhomogeneous electron gas // Physical Review.
1964. Vol. 136, No. 3B. P. B864–B871.
5. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects // Physical Review.
1965. Vol. 140, No. 4A. P. A1133–A1138.
6. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange // The Journal of Chemical Physics.
1993. Vol. 98, No.
7. P. 5648–5652.
7. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // Physical Review B.
1988. Vol. 37, No.
2. P. 785–789