NATURAL SCIENCES

Journal of fundamental
and
applied researches

SORPTION PROCESSES SIMULATION ON THE SILICA AND ALUMINOSILICATES SURFACES THAT ARE A PART OF THE SORBENT FROM PETROLEUM DRILLING WASTES

2017. 1, pp. 103-111

Utyubaeva Natalia V. - postgraduate student, Astrakhan State University, 1 Shaumyana Sq., Astrakhan, 414000, Russian Federation, nikulshina-1976@mail.ru

Alykova Tamara V. - Ph.D. (Chemistry), Professor, Astrakhan State University, 1 Shaumyana Sq., Astrakhan, 414000, Russian Federation, t.alykova@mail.ru

Zolotareva Natalia V. - Ph.D. (Technical), Assistant Professor, Astrakhan State University, 1 Shaumyana Sq., Astrakhan, 414000, Russian Federation, zoloto.chem@mail.ru

The quantum-chemistry simulation of sorption processes on the silica and aluminosilicates surfaces that are a part of the sorbents from the petroleum drilling wastes was carried out. It was made on the example of phenol and its derivatives, hydrocarbons (hexane, octane, isooctane, benzene, toluene, naphthalene, etc.) and metal ions (K+, Rb+, Cs+, Ca2+, Sr2+, Ba2+, Fe3+ etc.). The energies of the adsorption complexes formation were received. SiO-groups vibration frequencies, as well as bound and unbound OH-groups were calculated in “sorbent - sorbate” system. It is defined that phenols adsorption proceeds due to hydrogen bonds formation between sorbates hydroxyl groups and simulated clusters. The obtained values of adsorption energies correspond to the formation of weak hydrogen bonds that are close to van der Waals forces. Adsorption of the aromatic hydrocarbons on the hydrate surface of aluminosilicates clusters is a result of donor-acceptor interaction; adsorption of alkanes and naphthenes occurs due to van der Waals forces; adsorption of hydroaromatic hydrocarbons is a result of electron density localization on the silica surface isolated areas. It is also defined that cations with a free d-orbitals form strong complexes with the closed structure of aluminum silicates. It happens if there is an oxygen presence on the surface of Si-OH, Si-O-Si and bridging groups.

Key words: , , , , , -1, , - RHF/3-21G, B3LYP/6-311+G**, B3LYP/DZP,

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