Электронный каталог

Статья

Kholmurodov, Kh.T.
The Experimental and MD Studies of the Sorption Processes of Organic Molecules on the SiO&sub(2) Surface / Kh.T.Kholmurodov, I.O.Simonenko, P.P.Gladyshev, [a.o.] // Optical and Quantum Electronics [Electronic resource]. – 2024. – Vol. 56, No. 3. – P. 360. – URL: https://doi.org/10.1007/s11082-023-05944-w. – Bibliogr.: P.360-(13-14).

In this paper the experimental and molecular dynamics studies have been performed for the adsorption processes of n-butanol and butyl acetate on the SiO&sub(2) surface. The experimental measurements of the adsorption/desorption processes of n-butanol and butyl acetate on the SiO&sub(2) surface include data from thermokinetic spectrometry. Additionally, the computer molecular dynamics (MD) simulations involved the analysis of temperature, energy, and structural characteristics of the adsorption processes of n-butanol and butyl acetate on the SiO2 surface. Based on the MD simulations of the triple system—surface (SiO&sub(2))—carrier gas (Ar)—target molecule (n-butanol, butyl acetate), radial distribution function (RDF) profiles were constructed and analyzed at three temperatures of the system: T = 300, 500, and 700 K. A comparative analysis of the results reveals that the addition of an acetate group enhances the affinity of the butyl acetate molecule towards the SiO&sub(2) surface. Consequently, the adsorption process of butyl acetate occurs more completely at higher temperatures compared to n-butanol. In addition, changes in size influence the arrangement of atoms within the butyl acetate molecule relative to the surface atoms of SiO&sub(2), leading to the observed "displacement" effect of an identical chain for both molecules (n-butanol and butyl acetate) of the carbon "skeleton" atoms (C&sub(1)&sup((Q=−3))–C&sub(2)&sup((Q=−2))–C&sub(3)&sup((Q=−2))–C&sub(4)&sup((Q=−1))–O&sub(1)&sup((Q=−2))). The experimental data on the desorption processes of n-butanol and butyl acetate from the SiO&sub(2) surface in the triple system "n-butanol/SiO&sub(2)/argon" ("butyl acetate/SiO&sub(2)/argon") yield an Arrhenius activation energy value of 78.83 kJ/mol (87.58 kJ/mol) and a pre-exponential multiplier value of 4.41 × 10*7 s&sup(−1) (1.81 × 10*1*0 s&sup(−1)).



ОИЯИ = ОИЯИ (JINR)2024
Спец.(статьи,препринты) = С 45 - Физическая химия
Спец.(статьи,препринты) = С 17 к - Расчеты по молекулярной динамике. Численное моделирование физических задач
Бюллетени = 51/024