English
Русский 13-25 p.
The method of layering different-sized molecules of ammonium and organosilicon compounds on metals, developed at the St. Petersburg Mining University, is a promising method for hydrophobization and stabilization of the surface properties of dispersed metal materials. A comparison was made of the hydrophobicity of samples based on PMS-1 copper powder processed in pairs of modifiers in mixed or sequential modes. To provide a physicochemical substantiation of the mechanism of surface hydrophobization, quantum chemical modeling and assessment of the electrophilic-nucleophilic properties of isolated modifier molecules in the HyperChem software package, as well as their adsorption interaction with a cluster model surface in the Gaussian 09 software package, were carried out. It was established that the adsorption energy values lie in range 64–127 kJ/mol, which corresponds to the chemical interaction of ethylhydride siloxane molecules and quaternary ammonium compounds (QAC) with the metal. It has been established that samples containing modifiers with different electrophilic-nucleophilic properties in the surface layer of the metal are characterized by better hydrophobicity. Also, the key role of QAC in the hydrophobization of the surface has been established by providing a stronger heteroatomic interaction with the metal surface and the formation of a preparatory QAC sublayer for structurally similar functional groups.
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2. Silivanov M.O. Adsorption and acid-base properties of metals containing organohydride siloxane and ammo-nium compounds on the surface and their influence on the antifriction effect: dis. ... cand. chem. Sci. St. Petersburg, 2018. 108 p.
3. Kushchenko A.N. Features of the formation of sorption properties and hydrophobicity of metals containing ammonium and organosilicon compounds in the surface layer: dis. ... cand. tech. Sci. St. Petersburg, 2020. 126 p.
4. Yachmenova L.A. Development of energy- and resource-saving technology for the production of metal prod-ucts using hydride reducing modifiers: dis. Ph.D. those. Sci. St. Petersburg, 2021. 126 p.
5. Chmelka B.F., Lesage A. Atomic-scale characterization of functional materials, colloids, surfaces and inter-faces: Why NMR is key. Current Opinion in Colloid & Interface Science. 2023. P. 101693.
6. Verkhovlyuk A.M. Physical chemistry is the basis of metallurgical processes. M.: Infra-Engineering, 2021. 216 p.
7. Möbius D., Miller R., Fainerman V.B. Surfactants: chemistry, interfacial properties, applications. Elsevier, 2001. 661 p.
8. Song B., Yang L.M. Two-dimensional hypercoordinate chemistry: Challenges and prospects. Wiley Interdis-ciplinary Reviews: Computational Molecular Science. 2024. Vol. 14. No. 1. P. 1699.
9. Ruiperez F. Application of quantum chemical methods in polymer chemistry. International Reviews in Physi-cal Chemistry. 2019. Vol. 38. No. 3-4. P. 343 – 403.
10. Butyrskaya E.V. Computer chemistry: basic theory and work with Gaussian and Gaus5, sView programs. M.: SOLON-PRESS LLC, 2011. 218 p.
11. Frisch M.J., Trucks G.W., Schlegel H.B. Gaussian 09, Revision C.01, Gaussian, Inc. Wallingford: CT, 2010. P. 1053.
12. Saidj M. et al. Molecular structure, experimental and theoretical vibrational spectroscopy,(HOMO-LUMO, NBO) investigation,(RDG, AIM) analysis,(MEP, NLO) study and molecular docking of Ethyl-2-{[4-Ethyl-5-(Quinolin- 8-yloxyMethyl)-4H-1, 2, 4-Triazol-3-yl] Sulfanyl} acetate. Polycyclic Aromatic Com-pounds. 2023. Vol. 43. No. 3. P. 2152 – 2176.
13. Riikka L. Puurunen. Surface chemistry of atomic layer deposition: A case study for the trimethylalu-minum/water process. Journal of Applied Physics. 2005. Vol. 97. No. 12. P. 121301 – 121352.
14. Balasubramani S.G. et al. TURBOMOLE: Modular program suite for ab initio quantum-chemical and con-densed-matter simulations. The Journal of chemical physics. 2020. Vol. 152. No. 18. P. 184107
15. Machnev D.A., Nechaev I.V., Vvedensky A.V., Kozaderov O.A. Quantum-chemical modeling of endofull-erenes of metals of the scandium subgroup. Condensed media and interphase boundaries. 2020. Vol. 22. No. 3. P. 360 – 372.
16. Nechaev I.V., Vvedensky A.V. Quantum chemical modeling of interaction in the MeN(H2O)M system (Me=Cu, Ag, Au; N=1–3, M=1.2). Condensed matter and interphase boundaries. 2019. Vol. 21. No. 1. P. 105 – 115.
17. Nechaev I.V., Vvedensky A.V. Quantum chemical modeling of hydroxide ion adsorption on group IB metals from aqueous solutions. Sorption and chromatographic processes. 2008. Vol. 8. No. 5. P. 753 – 765.
18. Hashemi D. et al. Design principles for the energy level tuning in donor/acceptor conjugated polymers. Physical Chemistry Chemical Physics. 2019. Vol. 21. No. 2. P. 789 – 799.
19. Rogozhnikov N.A. Quantum chemical modeling of the adsorption of OH– ions on Au (111). Electrochemis-try. 2021. Vol. 57. No. 1. P. 25 – 33.
20. Rogozhnikov N.A. Quantum chemical study of the adsorption of Pb2+ ions on Au (111). Electro-chemistry. 2019. Vol. 55. No. 1. P. 60 – 69.
21. Santiago-Rodríguez Y., Herron J.A., Curet-Arana M.C., Mavrikakis M. Atomic and molecular adsorp-tion on Au (111). Surface Science. 2014. Vol. 627. P. 57 – 60.
22. Zhang T. et al. Clarifying the adsorption of triphenylamine on Au (111): filling the HOMO–LUMO gap. The Journal of Physical Chemistry C. 2022. Vol. 126. No. 3. P. 1635 – 1643.
23. Prince E. (ed.). International Tables for Crystallography, Volume C: Mathematical, physical and chemical tables. Springer Science & Business Media, 2004. 1000 p.
24. Israelachvili J.N. Intermolecular and surface forces. Academic press, 2011. 674 p.
25. Gisbert-Gonzalez J.M. et al. Glutamate adsorption on the Au (111) surface at different pH values. Journal of Electroanalytical Chemistry. 2021. Vol. 880. P. 114870.
26. Niederreiter M. et al. Interplay of Adsorption Geometry and Work Function Evolution at the TCNE/Cu (111) Interface. The Journal of Physical Chemistry C. 2023. Vol. 127. No. 50. P. 24266 – 24273.
27. Jain M. et al. Adatom mediated adsorption of N-heterocyclic carbenes on Cu (111) and Au (111). Journal of Computational Chemistry. 2022. Vol. 43. No. 6. P. 413 – 420.
28. Rouquerol J. et al. Adsorption by powders and porous solids: principles, methodology and applications. Ac-ademic press, 2013. 626 p.
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30. Ríos-Gutiérrez M., Saz Sousa A., Domingo L.R. Electrophilicity and nucleophilicity scales at differ-ent DFT computational levels. Journal of Physical Organic Chemistry. 2023. Vol. 36. No. 7. P. e4503.
31. Yuan C. et al. Modeling interfacial interaction between gas molecules and semiconductor metal ox-ides: A new view angle on gas sensing. Advanced Science. 2022. Vol. 9. No. 33. P. 2203594
32. Nazarova E.A. Influence of adsorption of ammonium and organosilicon compounds on the tribo-chemical properties of metals (Al, Cu, Ni): dis. Ph.D. chem. Sci. St. Petersburg, 2016. 139 p.
33. Remzova E.V. Nonlinearity of chemical and physical properties of surface-modified metals and heterogene-ous systems based on them: abstract of thesis. diss. Ph.D. chem. Sci. Voronezh, 2013. 21 p.
34. New Materials. Preparation, properties and applications in the aspect of nanotechnology. New York: Nova Science Publishers, Inc., 2020. 249 p.
35. Applied Aspects of Nano-Physics and Nano-Engineering. New York: Nova Science Publishers, Inc., 2019. 308 p.
Syrkov A.G., Kabirov V.R. Electrophilic-nucleophilic and hydrophobic properties of surface-modified metals. Chemical Bulletin. 2024. 7 (2). P. 13 – 25. https://doi.org/10.58224/2619-0575-2024-7-2-13-25