jamtJournal of Advanced Materials and TechnologiesJournal of Advanced Materials and Technologies2782-21922782-2206ФГБОУ ВО «ТГТУ»10.17277/jamt.2024.04.pp.286-295jamt-42Research ArticleПроизводственные процессы и системыManufacturing processes and systemsИсследование адсорбции триалкиламинов на поверхности фталоцианина меди методами теории функционала плотностиStudy of the trialkylamines adsorption on the surface of copper phthalocyanine using density functional theory methodshttps://orcid.org/0000-0003-3690-4565ДегтяревА. А.DegtyarevA. A.

Дегтярев Андрей Александрович, кандидат технических наук, доцент

ул. Советская, 106/5, пом. 2, Тамбов, 392000

Andrey A. Degtyarev, Cand. Sc. (Eng.), AssociateProfessor

Bld. 2, 106/5, Sovetskaya St., Tambov, 392000

ad.dycost@gmail.comhttps://orcid.org/0000-0003-3413-4763ТришинаА. В.TrishinaA. V.

Тришина Александра Викторовна, ассистент

ул. Советская, 106/5, пом. 2, Тамбов, 392000

Alexandra V. Trishina, Assistant

Bld. 2, 106/5, Sovetskaya St., Tambov, 392000

КровяковаЕ. И.KrovyakovaE. I.

Кровякова Елизавета Ивановна, студент

ул. Советская, 106/5, пом. 2, Тамбов, 392000

Elizaveta I. Krovyakova, Student

Bld. 2, 106/5, Sovetskaya St., Tambov, 392000

Тамбовский государственный технический университетРоссияTambov State Technical University (TSTU)Russian Federation20241302202694286295Copyright © Дегтярев А.А., Тришина А.В., Кровякова Е.И., 20262026Дегтярев А.А., Тришина А.В., Кровякова Е.И.Degtyarev A.A., Trishina A.V., Krovyakova E.I.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://jamt.elpub.ru/jour/article/view/42

Рассмотрены возможности применения триалкиламинов неразветвленного строения для изменения олеофильно-гидрофильных свойств поверхности фталоцианина меди. Методами молекулярного моделирования с использованием теории функционала плотности исследованы характеристики процесса адсорбции триалкиламинов с длиной алкильной цепи n = 1…8. Рассчитано изменение свободной энергии Гиббса для адсорбции исследуемых поверхностно-активных веществ из водной фазы на поверхностях (001), (201) и содержащей атом металла. Определено, что на неполярные поверхности (001) и (201) адсорбция триалкиламинов из водной фазы не происходит (ΔG = 18…41 кДж/моль). Для адсорбции на поверхность, содержащую атом металла, отрицательные значения энергии Гиббса наблюдаются для трипентиламина и выше (при условии полной потери вращательных и поступательных степеней свободы) или для всех, кроме триэтиламина (при частичном сохранении вращательных степеней свободы). Однако для тригексиламина и выше при адсорбции на поверхность с атомом металла будут наблюдаться стерические затруднения. Для всех рассмотренных триалкиламинов наблюдаются более низкие значение энергии Гиббса для адсорбции на поверхность с атомом металла, чем на неполярные поверхности, что говорит об избирательной адсорбции данных поверхностно-активных веществ на поверхность фталоцианина меди. По результатам исследования выявлено, что наилучшими характеристиками для олеофилизации поверхности фталоцианина меди обладает трипентиламин.

The potential use of straight-chain trialkylamines to modify the oleophilic-hydrophilic properties of the surface of copper phthalocyanine was explored. Molecular modeling methods utilizing density functional theory were employed to investigate the characteristics of the adsorption process of trialkylamines with alkyl chain lengths of n = 1 ÷ 8. The change in Gibbs free energy for the adsorption of the studied surfactants from the aqueous phase onto the surfaces (001), (201) containing the metal atom was calculated. It was determined that adsorption of trialkylamines from the aqueous phase does not occur on the non-polar surfaces (001) and (201), with ΔG values ranging from 18 to 41 kJ⋅mol–1. For adsorption onto surfaces containing a metal atom, negative Gibbs free energy values are observed for tripentylamine and longer-chain trialkylamines (assuming complete loss of rotational and translational degrees of freedom) or for all except triethylamine (with partial retention of rotational degrees of freedom). However, for trialkylamines such as trihexylamine and longer, steric hindrances will be observed during adsorption onto surfaces with a metal atom. For all the examined trialkylamines, lower Gibbs free energy values for adsorption on surfaces with a metal atom were noted compared to non-polar surfaces, indicating selective adsorption of these surfactants on the surface of copper phthalocyanine. The study results indicate that tripentylamine exhibits the best characteristics for the oleophilization of the surface of copper phthalocyanine.

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The authors declare that there are no conflicts of interest present.