CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Computer modeling of interaction of heavy organic alcohols with single-layer carbon nanotubes
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Read | Zaporotskova Irina V., Polikarpova Natalia P., Ermakova Tatyana A., Yatsyshen Valery V. Computer modeling of interaction of heavy organic alcohols with single-layer carbon nanotubes // Caspian journal : management and high technologies. — 2012. — №3. — pp. 137-146. |
Zaporotskova Irina V. - D.Sc. (Physics and Mathematics), Volgograd State University, 100 Universitetsky av., Volgograd, 400062, Russia,, irinaz@rbcmail.ru
Polikarpova Natalia P. - post-graduate student, Volgograd State University, 100 Universitetsky av., Volgograd, 400062, Russia,, n.z.1103@mail.ru
Ermakova Tatyana A. - Ph.D. (Chemistry), Volgograd State University, 100 Universitetsky av., Volgograd, 400062, Russia,, taermakova@volsu.ru
Yatsyshen Valery V. - D.Sc. (Engineering), Volgograd State University, 100 Universitetsky av., Volgograd, 400062, Russia,, sefm@volsu.ru
It is known that carbon nanotubes have unique sorption properties as respects to many atoms and molecules, including molecules of the organic nature. Realization of adsorption interactions between nanotubes and the similar molecules will allow to use these nanosystems as an effective filter (sorbent) for clearing water-ethanol mixtures from impurities of undesirable and toxic products that is extremely interesting for many areas of production such as food, chemical, optical, pharmaceutical and electronic industry where it is necessary to use ethyl alcohol of the highest degree of purity. With that end in view computer modeling of processes of adsorbtion interaction of molecules of organic alcohols (ethanol, normal propanol, isopropanol) with single-layer carbon nanotubes of the “arm-chair” type is executed. The researches are carried out within the model of molecular cluster with the use of semiempirical quantum-chemical calculation MNDO method. The features of spatial configuration of alcohol molecules are revealed. The possibility of adsorption of propanol molecules (normal and isomerous) on the external surface of nanotube of small diameter is proved. The main geometrical and electronic and power characteristics of the received adsorbption complexes are defined. The researches allowed to draw a conclusion on possibility of use of carbon nanotubes for hyperfine purification of water-ethanol mixtures from undesirable impurities of heavy alcohols when saving the content of the main component of mixture – ethanol.
Key words: Computer modeling,Carbon nanotube,Molecules of organic alcohols,Ethanol,Propanol,Isopropanol,Adsorption interaction,Semiempirical researches,Hyperfine purification,Water-ethanol mixtures