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Journal articles on the topic 'Surface'

Author: Grafiati

Published: 4 June 2021

Last updated: 26 April 2025

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1

Chan, Chi-Ming, Lu-Tao Wang, and Lin Li. "Applications of Surface Analysis Techniques in Surface Characterization of Polymer Surfaces and Interfaces." Journal of The Adhesion Society of Japan 38, no. 5 (2002): 173–92. http://dx.doi.org/10.11618/adhesion.38.173.

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2

CHUMA, Kenichiro, Yuji FURUKAWA, Yujie HAN, and Akira KAKUTA. "A Study on Surface Integrity of SiC/Si Hybrid Nano-Structured Surfaces(Surface and edge finishing)." Proceedings of International Conference on Leading Edge Manufacturing in 21st century : LEM21 2005.3 (2005): 1199–204. http://dx.doi.org/10.1299/jsmelem.2005.3.1199.

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3

Grigoruk, V. I., V. I. Kanevskii, S. A. Kolenov, and V. S. Sidorenko. "Scattering of light by quartz rough surface described as sequence of surface three-cornered form irregularities." Surface 9(24) (December 30, 2017): 69–80. http://dx.doi.org/10.15407/surface.2017.09.069.

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4

Cha, Judy J., and Yi Cui. "The surface surfaces." Nature Nanotechnology 7, no. 2 (February 2012): 85–86. http://dx.doi.org/10.1038/nnano.2012.9.

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5

Kevan, S. D. "Surface Fermi Surfaces." Physica Scripta T31 (January 1, 1990): 32–34. http://dx.doi.org/10.1088/0031-8949/1990/t31/005.

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6

Vlasova, N. M., and O. V. Markitan. "Adsorption of adenine nucleotides on the nanocrystalline ceria surface." Surface 9(24) (December 30, 2017): 96–103. http://dx.doi.org/10.15407/surface.2017.09.096.

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7

Semchuk, O. Yu, O. O. Havryliuk, and A. A. Biliuk. "Kinetic theory of surface plasmon resonance in metal nanoparticles." Surface 12(27) (December 30, 2020): 3–19. http://dx.doi.org/10.15407/surface.2020.12.003.

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In recent years, interest in studying the optical properties of metallic nanostructures has grown. This interest is primarily related to the possibility of practical application of such nanostructures in quantum optical computers, micro- and nanosensors. These applications are based on the fundamental optical effect of surface plasmon excitation. The consequence of this phenomenon is surface plasmon resonance (SPR) - an increase in the cross section of energy absorption by a metal nanoparticle as the frequency of incident light (laser radiation) approaches the SPR frequency of the nanoparticle. Plasmon structures are used to improve the efficiency of thin-film SC. In such structures, metal nanoparticles can primarily act as additional scattering elements for the long-wavelength component of sunlight illuminating SC. As a collective phenomenon, SPR can be described using kinetic approaches, ie using the Boltzmann kinetic equation for the conduction electrons of metal nanoparticles. In this work, the theory of SPR based on the kinetic equation for the conduction electrons of nanoparticles is constructed. to the well-known results derived from the Drude-Sommerfeld theory. Second, the kinetic method makes it possible to study metal nanoparticles with sizes larger or ptical conductivity tensor for spheroidal metal nanoparticles. It is shown that the effect of nanoparticle asymmetry on the ratio of the components of the optical conductivity tensor differs not only smaller than the average electron free path length. The developed theory is used to calculate the oquantitatively but also qualitatively in high-frequency and low-frequency surface scattering. It was found that in metal nanoparticles in a dielectric matrix, under SPR conditions, the full width of the SPR line in a spherical metal nanoparticle depends on both the radius of the particle and the frequency of the electromagnetic (laser) radiation exciting this SPR. It is shown that oscillations of the SPR line width with a change in the dielectric constant of the medium in which they are located can be observed in metal nanoparticles. The magnitude of these oscillations is greater the smaller the size of the nanoparticle and increases significantly with increase. As the radius of the spherical nanoparticle increases, the width of the SPR line decreases significantly and prevails around a certain constant value in media with a higher value of dielectric constant.

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8

Nasiedkin, D. B., M. O. Nazarchuk, A. G. Grebenyuk, L. F. Sharanda, and Yu V. Plyuto. "Quantum chemical simulation of MoO3 dispergation on hydroxylated SiO2 surface." Surface 13(28) (December 30, 2021): 75–83. http://dx.doi.org/10.15407/surface.2021.13.075.

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Метою даної роботи є оцінка енергетичної сприятливості утворення різних молібдатних груп (≡Si‑O‑)2Mo(=O)2 та =Si(‑O‑)2Mo(=O)2 під час термічно ініційованого диспергування MoO3 на гідроксильованій поверхні SiO2. Для цього було здійснено квантовохімічне моделювання реакції O12Si10(OH)16 + MoO3 = O12Si10(OH)14O2MoO2 + H2O в температурному інтервалі 300–1100 K із використанням обмеженого методу Хартрі-Фока (наближення ЛКАО) з валентним базисом SBKJC (Stevens-Basch-Krauss-Jasien-Cundari). Кластер O12Si10(OH)16, який являє собою структурний фрагмент кристала β‑кристобаліту, був використаний як модель високогідроксильованої поверхні кремнезему. Ми розглянули дві структури молібдатних груп (≡Si‑O‑)2Mo(=O)2, прикріплених до кремнеземного кластера O12Si10(OH)16 через силанольні групи. Молібдатні групи (Etot ‑584.60147 Hartree), прикріплені до кремнеземного кластера через віддалені силанольні групи, виявляються більш енергетично вигідними, ніж молібдатні групи (Etot ‑584.56565 Hartree), прикріплені до кремнеземного кластера через сусідні силанольні групи. Енергія молібдатних груп =Si(‑O‑)2Mo(=O)2 (Etot ‑584.48399 Hartree), прикріплених до кремнеземного кластера O12Si10(OH)16 через силандіольні групи, менш енергетично вигідні в порівнянні з подібними групами, прикріпленими через силанольні групи, через більше напруження кута між зв’язками. Знайдено, що реакція O12Si10(OH)16 + MoO3 = O12Si10(OH)14O2MoO2 + H2O в температурному інтервалі 300–1100 K, змодельована шляхом квантовохімічних розрахунків, свідчить, що процес диспергування MoO3 на гідроксильованій поверхні SiO2 є енергетично вигідним. Експ The aim of the present work is to evaluate the energetic favourability of the formation of different molybdate species (≡Si‑O‑)2Mo(=O)2 and =Si(‑O‑)2Mo(=O)2 during the thermally induced MoO3 dispergation on hydroxylated SiO2 surface. In order to do this a quantum chemical modelling of the reaction O12Si10(OH)16 + MoO3 = O12Si10(OH)14O2MoO2 + H2O within the temperature interval of 300–1100 K was undertaken using the Restricted Hartree-Fock method (the LCAO approximation) with the SBKJC (Stevens-Basch-Krauss-Jasien-Cundari) valence basis set. The cluster O12Si10(OH)16 which represents a structural fragment of a β‑cristobalite crystal was used in this work as a model of highly hydroxylated silica surface. We considered two structures of molybdate (≡Si‑O‑)2Mo(=O)2 species attached to O12Si10(OH)16 silica cluster via silanol groups. Molybdate species (Etot ‑584.60147 Hartree) attached to silica cluster via distant silanols appeared more energetically favourable than molybdate species (Etot ‑584.56565 Hartree) attached to silica cluster via nearby silanols. The energy of molybdate =Si(‑O‑)2Mo(=O)2 species (Etot ‑584.48399 Hartree) attached to O12Si10(OH)16 silica cluster via silanediol group is less favourable energetically in comparison with those attached via silanol groups because of higher bond angle straining. The reaction O12Si10(OH)16 + MoO3 = O12Si10(OH)14O2MoO2 + H2O in the temperature interval of 300–1100 K which simulates by quantum chemical calculations the dispergation of MoO3 on hydroxylated SiO2 surface was found to be energetically favourable. The experimentally optimised temperature of ca. 800 K required for dispergation of MoO3 on hydroxylated SiO2 surface is determined by MoO3 evaporation and transportation via the gas phase. ериментальна оптимальна температура (близько 800 K), потрібна для диспергування MoO3 на гідроксильованій поверхні SiO2, визначається випаровуванням та перенесенням MoO3 в газовій фазі.

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9

Terebinska, M. I., O. I. Tkachuk, and V. V. Lobanov. "X-ray photoelectron spectroscopy and auger in research solid surface." Surface 8(23) (December 30, 2016): 15–49. http://dx.doi.org/10.15407/surface.2016.08.015.

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10

Plyuto, Yu V., L. F. Sharanda, D. B. Nasedkin, and I. V. Babich. "Characterisation of Mo(VI) oxo-species on the surface of the rationally designed MoO3/Al2O3 and MoO3/SiO2 model systems." Surface 16(31) (December 30, 2024): 164–72. https://doi.org/10.15407/surface.2024.16.164.

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Model well-defined MoO3/Al2O3 and MoO3/SiO2 systems were rationally designed by anchoring of MoOCl4 on the supports surface of fumed Al2O3 and SiO2 nanoparticles. The subsequent hydrolysis of the anchored groups by water vapours followed by thermal treatment resulted in the formation of Mo(VI) oxo-species on the supports surface. By application of the anchoring – hydrolysis cycles the model MoO3/Al2O3 systems with the molybdena loading of 1.10, 1.92 and 2.34 Mo/nm2 were synthesised. The synthesised MoO3/SiO2 systems had a molybdena loading of 0.82, 1.05 and 1.21 Mo/nm2. X-ray diffraction patterns characteristic for MoO3 crystallites were not observed in the synthesised MoO3/Al2O3 and MoO3/SiO2 systems up to the highest achieved molybdena loading of 2.34 and 1.21 Mo/nm2 respectively. This confirms that the used preparation route resulted in the formation of highly dispersed Mo(VI) oxo-species on the surface of both Al2O3 and SiO2 supports. The degree of aggregation of Mo(VI) oxo-species depends on the nature of the support surface and molybdena loading. Increase of the molybdena loading on the surface of both Al2O3 and SiO2 supports results in an increase of the degree of aggregation of Mo(VI) oxo-species. On Al2O3 support, at a molybdena loading which corresponds to the population of surface hydroxyl groups, monomeric Mo(VI) oxo-species appear to be predominant. At higher molybdena loading, the formation of polymeric Mo(VI) oxo-species was detected. On SiO2 support, at a molybdena loading which corresponds or exceeds the population of surface hydroxyl groups, simultaneous presence of monomeric and polymeric Mo(VI) oxo-species was observed.

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11

Turanska, S. P., A. P. Kusyak, A. L. Petranovska, V. V. Turov, P. P. Gorbyk, V. A. Dubok, O. A. Bur'yanov, V. S. Chornyi, Yu L. Sobolevsky, and V. F. Chekhun. "Bioglass and its application in modern treatment of osteooncological diseases." Surface 13(28) (December 30, 2021): 206–45. http://dx.doi.org/10.15407/surface.2021.13.206.

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Bone tumor diseases are one of the main problems in modern clinical practice. After surgery, some of the tumor cells capable of proliferation may remain, leading to tumor recurrence. In addition, surgical ablation of bone tumors creates bone tissue defects. Therefore, the problem of manufacturing specific biomaterials with a dual function of treating bone tumors and regeneration of bone defects has become a priority. The use of methods of targeted delivery and local controlled release of drugs contributes to the creation of the desired therapeutic concentration of drugs in the disease focus and increases their bioavailability. In recent years, promising samples capable of effective controlled release have been developed in which cisplatin, doxorubicin and gemcitabine have been used as model chemotherapeutic drugs. These approaches have been promising and have shown the potential to destroy residual tumor cells, however, they may become resistant to such drugs, which leads to treatment failure. The main purpose of the review is to summarize the latest world experience in the synthesis, research and use of composites based on bioactive ceramic materials and modern antitumor drugs as promising implants, embodying a new generation of complex remedies for targeted delivery with osteoconductive and antitumor properties, prolonged action, for local application. Examples are given of bioglass application with cytotoxic / cytostatic components, as well as results of development of the newest directions of antitumor therapy of bones, in which acquisition of resistance of tumor cells is not observed. The antitumor functions of such multifunctional samples are performed, for example, by chemotherapy, photothermal therapy, magnetic hyperthermia, and photodynamic therapy. These data are of scientific, practical and methodical interest.

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12

Turov, V. V., V. M. Gun'ko, and T. V. Krupska. "Methane adsorption onto silicas with various degree of hydrophobicity." Surface 13(28) (December 30, 2021): 94–126. http://dx.doi.org/10.15407/surface.2021.13.094.

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The methane adsorption onto a hydrated surface of hydrophobic silica AM1 alone and impregnated by arginine, and silica gel Si-100 has been studied using low-temperature 1H NMR spectroscopy. It has been shown that the methane adsorption onto the AM1 surface depends on the degree of hydration and pretreatment type. The maximum adsorption (up to 80 mg/g) is observed for a sample hydrated after complete drying. It has been established that the adsorption is determined by a number of clusters of bound water of small radii. Based on a shape of the temperature dependence of the adsorption, it has been assumed that not only physical adsorption occurs, but also the quasi-solid methane hydrates are formed. It has been established that the amount of methane adsorbed onto a surface of a composite system AM1/arginine under isobaric conditions increases by tens of times (from 0.5 to 80 mg/g) in the presence of pre-adsorbed water pre-adsorbed at the surface. Probable mechanisms of the methane adsorption are physical adsorption on a surface, condensation in narrow voids between silica nanoparticles and nano-scaled (1-10 nm) water clusters, and the formation of solid (clathrate) methane hydrates. Water, adsorbed at a surface in a wide range of hydration, forms various clusters. This water is mainly strongly associated and characterized by chemical shifts in the range dH = 4-6 ppm. The hydrate structures with methane/water are quite stable and can exist even in the chloroform medium. However, in this case, a part of water transforms into a weakly associated state and it is observed at dH = 1.5-2 ppm.

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13

Gun'ko, V. M. "Features of the morphology and texture of silica and carbon adsorbents." Surface 13(28) (December 30, 2021): 127–65. http://dx.doi.org/10.15407/surface.2021.13.127.

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The morphological and textural characteristics of various silicas (93 fumed silicas and 56 porous silicas), different carbons (230), and porous polymers (53) are analyzed using probe (nitrogen, argon, benzene, n-decane, water) adsorption, small angle X-ray scattering (SAXS), and transition (TEM), scanning (SEM) electron and atom force (AFM) microscopies. There are certain correlations between pore volume (Vp) and specific surface area (SSA, SBET) for these materials. Synthesis and treatment temperatures affect this relationship since a linear Vp - SBET approximation scatter decreases with decreasing these temperatures. Silicas are composed of nonporous nanoparticles (NPNP), but activated carbons (AC) are composed of porous nanoparticles (PNP). For different materials, NP are weakly or strongly packed in secondary structures. However, there are general features of pore size distributions (PSD) for NP-based materials, e.g., minimal contribution of narrow mesopores of 3-5 nm in radius due NP-packing effects. For AC produced using the same chars and activation agents but with varied activation time, the textural characteristics demonstrate smooth changes with increasing burn-off degree: nanopores partially transform into narrow mesopores with opposite PSD shifts of broad mesopores and macropores. Comparison of adsorption (open pores accessible for probes) and SAXS (both open and closed pores) data for carbons shows that the difference decreases with increasing burn-off degree due to decreasing contribution of closed pores. Most clear pictures on the particulate morphology and texture could be obtained in parallel analysis using adsorption, SAXS, and microscopic methods with appropriate data treatments.

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14

Dzubenko, L. S., P. P. Gorbyk, A. A. Sapyanenko, and N. M. Rezanova. "The influence of carbon-containing, magnetic and nano-dispersed additions on structure and electrophysical properties of polypropylene-based composite monofibers." Surface 13(28) (December 30, 2021): 197–205. http://dx.doi.org/10.15407/surface.2021.13.197.

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There were PP- and iron-containing, fibrous, carbon- and nanodispersed-addition-based composite fibers prepared. There were addition content equals of 5.0%mass. There were blend of isotactic PP and addition homogenized in melt with one-screw lab extruder. There were zonal temperature on extruder equals of 230-250 o C. There were strangs receiving in bath of water and threated with knife granulation. Then, there were granules drying on air during 5h, and, then in thermal vacuum oven at 80±5 o C during 3h. Then, there are monofiber of 1 mm’s diameter formed on lab stand. Then, from one formed those others monofibers of different values of spinneret drawing (Фв, %). There were Фв for monofibers equals of 300 and 500%. Then, there were formed monofibers threated with thermoorientational drawing process at 150 oC. Then, there were monofibers of Фв value, which equals of 300%, drawn till draw degree λ=6, but, those others of Фв value, which equals of 500% - to λ=4. It is succeed, for composite monofibers, that orientational drawing process has had realized, until to the same value, as well as for one of virgin PP. But, when at formation and thermoorientational drawing processes, there were placing much number of breaks, as compared with monofiber of pure PP. When studying the structure with SEM technique, there was revealed microfibrillar structure of composite monofiber. When using optical microscopy, then there was determined irregularity for distribution of addition’s particles, leading to disproportional distribution of tension values at loading. It is revealed, for composite monofiber, at given value for content of addition, that electrical conductivity phenomenon is absent here. There are real ε’and imaginal ε’’ parts of complex dielectrical permittivity phenomenon, on frequency of 9 GHz, equals of 2.1 and 0.2, accordingly. It is established, that pure, non-drawn and composite monofiber itrinsically have satisfactory magnetic properties (σs=0.5 Gs∙cm3/g, Hc= 695 E). There are real μ’ and imaginal μ’’ parts of complex magnetical permittivity phenomenon equals of 1.1 and 0.02, accordingly.

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15

Sigareva, N. V., B. M. Gorelov, and S. V. Shulga. "Еffect of graphene filler oxidation on the thermal destruction of epoxy-graphene composites." Surface 13(28) (December 30, 2021): 166–74. http://dx.doi.org/10.15407/surface.2021.13.166.

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The participation of the electronic subsystem of graphene nanoparticles in heat transfer on the interfaphase surface with epoxy polymer, its participation in the thermodestruction processes of epoxy matrix and the concentration interval of the subsystem's influence on the thermal destruction of the polymer matrix are investigated. For such purpose, epoxy resin composites with oxidized and non-oxidized graphene nanoparticles have been used.The particles were obtained by electrochemical method and those are characterized by the same dispersion and analogical of defect spectra. The particles have the same crystal structure, however in composites with oxidized graphene, the participation of the electronic subsystem in thermophysical processes on the interfacial surface is blocked by the atomic layer of adsorbed oxygen. Сomposites of epoxy resin filled with the same particles of nonoxidized and oxidized nanoparticles in the filler content 0.0, 1.0, 2.0, and 5.0 wt%. The multilayered graphene particles were studied by X-ray diffraction analysis (XRD) and Raman spectroscopy (RS) methods. It was shown that the graphene particles are the 2D dimensional structures with about of 100 layers. Desorption curves of epoxy and its composites have been obtained using a programmable thermal desorption mass-spectroscopic (TDMS) technique for fragments with 15≤ m/z ≤108 and temperature interval 35 - 800 оС. The activation energy of desorption was determined from the Wigner-Polanyi equation as 35 - 150 kJ/mol, temperature and mass dependences of the quantity of desorbed atomic fragments have been calculated. It were established the graphene electron subsystem takes part in polymer structure thermodestruction for epoxy composites with nonoxidized graphene enhancing their heat resistance at graphene content С ≤ 1 wt%. With increasing filler content, the thermodestruction behavior in pristine epoxy and its composites with nonoxidized and oxidized graphene is analogical. The thermodestruction characterizes by the stepwise variations in the desorption intensity of atomic fragments. The electron subsystem of graphene particles does not participate in the heat resistance variations.

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16

Strelko, V. V., Yu I. Gorlov, and E. M. Demianenko. "Hyteroatoms Si, P, S as possible factors for the formation of the structure of pyrolyzed carbon materials." Surface 13(28) (December 30, 2021): 47–56. http://dx.doi.org/10.15407/surface.2021.13.047.

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The aim of the study was to investigate the effect of heteroatoms on the deformation of graphene, as well as on the formation of the Stone-Wallace defect. To date, research on processes involving nanocarbon materials is relevant. In particular, in the formation of fullerenes, nanoonions and a number of other carbon nanoforms, the five-membered carbon cycles (pentactagonis) of the hepatogenesis (pentactagon) play the most important role in the curvature of initially flat graphene sheets and the formation of fullerene-like structures in the form of closed, skeletal, macromolecular formations. It should be noted, however, that the Pentagon is not the only factor in distorting the flat structure of graphene sheets in layered carbon materials. Some other defects of the carbon lattice (in particular, seven-membered carbon cycles and heteroatoms of a number of nonmetals with covalent radii exceeding the radius of the carbon atom) may play a similar role to one degree or another. These heteroatoms (primarily Si, P, S) are usually part of the precursors of mineral or vegetable origin and can be embedded in the carbon lattice in the process of coal production. Stone-Wallace there is their mutual compensation and preservation of a flat structure. The calculations were performed using quantum chemical modeling of doped nanographs in clusters of different size, composition and morphology, using the theory of density functional (DFT) with exchange-correlation functional B3LYP, based on the extended valence-split basis 6-31G (d) with full optimism clusters using the Firefly software package. It has been found that heteroatoms of non-metals with covalent radii exceeding the radius of the C atom, which are usually present in the precursors of mineral or vegetable origin used to produce pyrolyzed carbon materials, can play a significant role in energy. a number of nanoforms of carbon, activated carbon and other pyrolyzed nanostructured carbon materials.

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Ivanov, L. V., M. T. Kartel, and O. V. Shcherbak. "Study of mechanisms on vason-strengthening action of flavonoids." Surface 13(28) (December 30, 2021): 276–81. http://dx.doi.org/10.15407/surface.2021.13.276.

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Based on the analysis of the spectra, it has been found that compounds of flavonoid nature, binding to cell membranes, change not in all cases the fluidity of membrane lipids depending on the cell type. Obviously, vascular tissue cells are a kind of "target cells" for these substances, i.e. there is a selectivity of flavonoids to certain tissues of organs. A particularly noticeable increase in the lipid fluidity of membranes was observed due to the addition of flavonoid glycosides - hyperoside, stachanoaceside and liquiritin to segments of venous tissue, which correlated with the high affinity of these substances to liposomes. The addition to the vessels of the metabolite quercetin - chalcone also led to a sharp increase in the lipid fluidity of cells of arterial and venous tissue, what suggests the presence of biological activity in flavonoid metabolites. One of the mechanisms of increasing the resistance of arterial and venous vessels under the action of flavonoid substances is an increase in the lipid fluidity of cell membranes of these vessels, which reduces the fragility of blood vessels and increases their flexibility and elasticity. The apparent contradiction between the rapid metabolism of many flavonoids in animals and the prolonged pharmacological action can be explained by the capability of their metabolites, such as chalcone, to increase the lipid fluidity of vascular cell membranes, changing their resistance to external influences. Reducing the fragility of the pulmonary vessels and increasing their flexibility and elasticity can have a positive effect on a human body in the fight against coronavirus.

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18

Terebinska, M. I., O. I. Tkachuk, A. M. Datsyuk, O. V. Filonenko, and V. V. Lobanov. "Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid." Surface 13(28) (December 30, 2021): 84–93. http://dx.doi.org/10.15407/surface.2021.13.084.

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By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

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19

Biliuk, A. A., O. Yu Semchuk, O. O. Havryliuk, and A. I. Biliuk. "Modeling of optical characteristics of organic solar cells based on poly (3,4-ethylene dioxythiophene): polystyrene sulfonate with incorporated silver nanoparticles." Surface 13(28) (December 30, 2021): 57–65. http://dx.doi.org/10.15407/surface.2021.13.057.

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Changing the geometric parameters of the elements of the organic solar cell (OSC) and its components, changes in its optical characteristics such as reflection, absorption and transmission of light were studied. In the simulation, the main elements influencing the change in the characteristics of the OSC were poly (3,4-ethylenedioxythiophene): polystyrene sulfonate (PEDOT: PSS), poly (3-hexylthiophene): [6,6] phenyl-C61butyric acid methyl ester (P3HT: PCBM) on silver nanoparticles. The dimensions of silver nanoparticles coincide with the thickness of the PEDOT layer (50 nm) in which they are located, the particle diameter is 45 nm, the thickness of the P3HT: PCBM layer has always remained equal to 100 nm. The peak at a wavelength of about 726 nm, when there are silver particles in the OSC, indicates the presence of localized surface plasmon resonance (LPPR), which causes a local amplification of the electromagnetic field near the surface of metal nanoparticles. LPPR induced by silver nanoparticles not only increases the degree of light absorption, but also enhances the degree of exciton dissociation. As a result, photocurrent and overall OSC efficiency can be significantly improved due to LPPR.

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20

Kazakova, O. O. "Quantum-chemical investigation of interactions in supramolecular systems: cholesterol - bile acids - silica in aqueous solutions." Surface 13(28) (December 30, 2021): 39–46. http://dx.doi.org/10.15407/surface.2021.13.039.

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Hypercholesterolemia significantly increases the risk of myocardial infarction associated with COVID-19. Along with pharmacological treatment, the possibility of the excretion of excess cholesterol from an organism by adsorption is also of great interest. The interaction of cholesterol with the surface of partially hydrophobized silica in aqueous solutions of bile acids was investigated by the PM7 method using the COSMO (COnductor-like Screening MOdel) solvation model. The distribution of electrostatic and hydrophobic potentials of molecules and complexes was calculated. The values of free Gibbs energy adsorption of bile acids on the surface of silica correlate with the distribution coefficients in the n-octanol-water system. The energy of interaction of cholesterol with bile acids affects its adsorption on silica. The stronger the bond of cholesterol with the molecules of bile acids, the less it is released from the primary micelles in solution and adsorbed on the surface.

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Shevchenko, V. M., N. A. Guts, A. Ye Shpak, and E. R. Surovtseva. "Basalt fiber based biocide materials." Surface 13(28) (December 30, 2021): 182–87. http://dx.doi.org/10.15407/surface.2021.13.182.

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It has long been known that materials containing cellulose fibers in their composition are destroyed by molds, microorganisms, actinomycetes, which use cellulose as a carbon source. Different fibrous materials to varying degrees (but always) are affected by molds. It is known that linseed and cotton types of paper are affected by the smallest number of fungi, and sulphate ones by the largest. The most biostable is cotton paper, the composition of which contains chalk in a sufficiently large amount. The observations carried out by the authors showed that the highest biostability (fungal resistance) is characteristic of papers containing chalk and kaolin, the lowest is glued types of paper with a high degree of sizing. Aging of paper with increasing temperature increases the overall susceptibility of all types of paper tested without exception. Obviously, changes in the physical and chemical properties of paper as a result of aging create more favorable conditions for the growth of fungi. It is well known that paper can serve as a medium for the spread of infectious diseases. The authors of the article studied the thermo-physical properties of basalt fiber and investigated the possibility of using it for the manufacture of heat-insulating technical paper.Obtaining materials that are not affected by bacteria, insects and molds (fungicidal,insecticidal) can be solved by using inorganic fibers, which are obtained from almost unlimited natural resources and which have excellent biochemical properties. It should be noted that the concept of "biocidal" paper (material) is collective. It combines species that differ in their ability to kill bacteria (bactericidal), molds (fungicidal), insects (insecticidal). Each of the biocidal types of materials has two or more of these properties.

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Petrova, V. A., V. V. Garbuz, V. B. Muratov, M. V. Karpets, T. A. Silinska, L. N. Kuzmenko, T. N. Terentyeva, A. A. Vasiliev, P. V. Mazur, and T. V. Khomko. "Specific surface, crystalite size of AlB12-nano of products of interaction "BN-Al" in vacuum." Surface 13(28) (December 30, 2021): 175–81. http://dx.doi.org/10.15407/surface.2021.13.175.

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Boron carbide (BC, B15-xCx B4C) has a unique combination of properties. This makes it a material for priority applications for a wide range of engineering solutions. The high melting point and heat resistance of the compound contribute to its use in refractory conditions. Due to its extreme abrasion resistance, B4C is used as an abrasive powder and coating. Due to its high hardness and low density, B15-xCx has ballistic characteristics. It is usually used in nuclear programs as an absorbent of neutron radiation Boron carbide ceramics (B15-xCx or BC) may lose strength and toughness due to the amorphization effect under high shear stresses. Aluminum dodecaboride AlB12 or B12Al, as well as boron carbide B12 [(CCC) x (CBC) 1-x] have common structural units B12 family of boron-icosahedral structures. The bond between icosahedrons is mainly due to atoms (Al, Si, O) or chains (CMC), where M is Al, Si, B, C. Doping BC powder with a small amount of AlB12, in cases of shock-shear stress, triggers the mechanism of "micro-cracking". Micro cracks and pores are formed in ceramics. The breakdown voltage decreases. AlB12 synthesis is associated with known difficulties. On the other hand. The production of metal-ceramic materials for several decades is associated with the interaction of liquid aluminum and boron nitride. The calculation of this reaction shows that it is exothermic. Avoiding oxidation in vacuum, the reaction occurs through the formation of aluminum nitride and aluminum dodeca-boride. In contrast to the liquid state, the process continues until the end, at conditional temperatures of evaporation of aluminum with slight changes in vacuum. The reaction product is a mixture of nanosized AlN/AlB12 powders with a weight ratio of 3/1 ready for baking without grinding. The acid-base properties of the nanosized powder mixture AlN + AlB12, the products of the interaction BN + Al in vacuum, which are used optionally, emit separate in pure phases of aluminum nitride and aluminum dodeca-boride. The yield of AlB12 is ~ 25%, boron reaches ~ 100%. The average particle size of the AlB12 powders according to TEM and ACS X-rays (area of coherent X-rays scattering), L (nm) is LTEM=110-150nm, LACS=51-70nm. The average specific surface area of the powder according to BET, TEM and ACS, SBET.m2/g=21,0-15,0; STEM.m2/g=21,4-15,4; SACS.m2/g=46,1-33,6; (at 1460 and 1640K, respectively).

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Turov, V. V., P. P. Gorbyk, T. V. Krupska, S. P. Turanska, V. F. Chekhun, and N. Yu Luk'yanova. "Composite systems for medical purposes, created on the basis of hydrophobic silica." Surface 13(28) (December 30, 2021): 246–75. http://dx.doi.org/10.15407/surface.2021.13.246.

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Composite systems with certain cytotoxic (AM1/lectin) and adsorption (AM1/gelatin) activity have been developed on the basis of methyl silica and protein molecules – lectin and gelatin. For both types of composites, mechanisms of water binding to the surface and methods of transferring of hydrophobic materials into the aquatic environment have been investigated. The state of interfacial water in air, organic and acid media was studied. It has been found that the presence of a hydrophobic component in composites stabilizes of surface water in a weakly associated state, when a significant part of water molecules does not form hydrogen bonds. Liquid hydrophobic medium enhances this effect, and the strong acid (trifluoroacetic), added to it, promotes the transition of water to a strongly associated state. It has been shown that the redistribution of water in the interparticle intervals of AM1 with protein molecules immobilized on their surface changes under the influence of mechanical loads. Mechanoactivated samples are characterized by the possibility of water penetration into the spaces between the primary particles of methyl silica. It has been shown that immobilization of lectin on the surface of AM1 is accompanied by an increase in the interfacial energy gS from 4.1 to 5.2 J/g. This is due to an increase in the concentration of strongly bound water. If we analyze the changes in the distributions of radii R of the clusters of adsorbed water, we can state that in the water adsorbed by native lectin molecules, there are two main maxima at R = 1 and 3 nm. In the immobilized state, the maximum at R = 1 nm is present in both types of water (of different order), but the second maximum is observed only for more ordered associates.

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24

Grebenyuk, A. G. "Oxane dendrimers of tetravalent elements as models for their dioxide polymorphs." Surface 13(28) (December 30, 2021): 3–14. http://dx.doi.org/10.15407/surface.2021.13.003.

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Oxides of tetravalent elements are well known to have a lot of crystalline modifications. For example, most of silica polymorphs are characterized by tetrahedral coordination environment of silicon atoms. On the contrary, crystals of stishovite and of some silicate minerals have their silicon atoms in octahedral coordination spheres. It has been found experimentally that the phase transitions between silica polymorphs accompanied by a rearrangement of silica-oxygen tetrahedrons into octahedra require an energy income (preference energy) of 54 kJ/mol. When increasing the atomic mass of the oxide forming element, the former decreases extremely and for tin dioxide is equal to -59 kJ/mol. These values can be reproduced in a theoretical way, within the frameworks of modern quantum chemical methods and periodic models. High disperse silica nanoparticles (as well as those for other oxides) have only the nearest order of atomic stationing, so that theoretical approaches developed for crystals cannot be applied to small particles. These particles can be transformed into stishovite form under hydrothermal conditions. Such a process can be simulated within cluster approximation by use of molecular models. This work is devoted to quantum chemical simulation of formation of the fragments with hexa-coordinated atoms of silicon and of its analogs in the structure of oxane dendrimers. A row of high symmetry models was examined containing two, three, five, and seventeen atoms of silicon and of germanium, titanium and tin, terminated with hydroxyl groups. These structures can be rearranged into another ones including oxide forming atoms with elevated (equal to 5 or 6) coordination number, so mimicking the rutile-like structure. Such models let it possible to fulfill the procedure of transformation without rupturing siloxane bonds, so remaining within a deformation approach. Another advantage is the exclusion of the basis set superposition error due to use of molecular models of the same total formula for all the coordination states. All calculations were carried out by Hartree-Fock and density functional theory methods with the all-electron (3-21G*) and valent (SBKJC) basis sets by means of the GAMESS program. Models of various size have been examined, in particular, disiloxane (HO)3Si-O-Si(OH)3 witch can be transformed into a self-coordinated form where one of silicon atoms becomes a five-coordinated; trisiloxane (HO)3Si-O-Si(OH)2-O-Si(OH)3 can be rearranged into symmetric isomer with one hexa-coordinated silicon atom. Pentasiloxane with neo-structure of [(HO)3Si-O]4Si forms three coordination structures, the most stable of them mimicking the stishovite crystal; it contains one 6-coordinated and two 5-coordinated silicon atoms. Siloxane containing 17 silicon atoms has a super-neo-structure of {[(HO)3Si-O]3Si-O}4Si; it includes seven six-coordinated and four five-coordinated silicon atoms. Relative models for silicon analogs have been also examined. When analyzing a dependence of the energy differences between open and coordinated oxane structures on the number of atoms of the oxide forming element in the cluster, one can jump to the conclusion that the specific value of this characteristic monotonously decreases with the increase in the number of atoms of the molecular model, so becoming close to the experimental data.

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25

Voitko, I. I., V. A. Denisovich, T. V. Kibalnik, O. A. Sopruk, and R. V. Bondar. "Oxidized coal as a sorbent for softening water." Surface 13(28) (December 30, 2021): 188–96. http://dx.doi.org/10.15407/surface.2021.13.188.

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Sorption tests carried out oxidized nitric acid active carbon in H+- and Na+- form in relation to cations Mg2+ and Ca2+ and mixture thereof. Values obtained statistical volumetric capacity samples and mass loss them during processing nitric acid, that is oxidation state. Discovered correlation between these data and relevant sorption volume samples. Demonstrated a possible water softening oxidized coal subject to specific solution acidity.

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26

Strelko, V. V., and Yu I. Gorlov. "Influence of electronic states of nanographs in carbon microcrystallines on surface chemistry of activated charcoal varieties." Surface 13(28) (December 30, 2021): 15–38. http://dx.doi.org/10.15407/surface.2021.13.015.

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In this paper, the nature of the chemical activity of pyrolyzed nanostructured carbon materials (PNCM), in particular active carbon (AC), in reactions of electron transfer considered from a single position, reflecting the priority role of paramagnetic centers and edge defunctionaled carbon atoms of carbon microcristallites (CMC) due to pyrolysis of precursors. Clusters in the form of polycyclic aromatic hydrocarbons with open (OES) and closed (CES) electronic shells containing terminal hydrogen atoms (or their vacancies) and different terminal functional groups depending on specific model reactions of radical recombination, combination, replacement and elimination were used to model of nanographenes (NG) and CM. Quantum-chemical calculations of molecular models of NG and CMC and heat effects of model reactions were performed in frames of the density functional theory (DFT) using extended valence-splitted basis 6-31G(d) with full geometry optimization of concrete molecules, ions, radicals and NG models. The energies of boundary orbitals were calculated by means of the restricted Hartry-Fock method for objects with closed (RHF) and open (ROHF) electronic shells. The total energies of small negative ions (HOO-, HO-) and anion-radical О2•‾) were given as the sum of calculated total energies of these compounds and their experimental electron affinities. The estimation of probability of considered chemical transformations was carried out on the base on the well-known Bell-Evans-Polyani principle about the inverse correlation of the thermal effects of reactions and its activation energies. It is shown that the energy gap ΔЕ (energy difference of boundary orbitals levels) in simulated nanographens should depend on a number of factors: the periphery structure of models, its size and shape, the number and nature of various structural defects, electronic states of NG. When considering possible chemical transformations on the AC surface, rectangular models of NG were used, for which the simple classification by type and number of edge structural elements of the carbon lattice was proposed. Quantum chemical calculations of molecular models of NG and CNC and the energy of model reactions in frames of DTF showed that the chemisorption of free radicals (3O2 and N•O), as recombination at free radical centers (FRC), should occur with significant heat effects. Such calculations give reason to believe that FRC play an important role in formation of the functional cover on the periphery of NG in CMC of studied materials. On the base of of cluster models of active carbon with OES new ideas about possible reactions mechanisms of radical-anion О2•‾ formation and decomposition of hydrogen peroxide on the surface of active carbon are offered. Explanation of increased activity of AC reduced by hydrogen in H2O2 decomposition is given. It is shown that these PNCM models, as first of all AC, allow to adequately describe their semiconductor nature and acid-base properties of such materials.

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27

Terebinska, M. I., O. I. Tkachuk, A. M. Datsyuk, O. V. Filonenko, and V. V. Lobanov. "Transformation of addimers >Ge=Ge<, >Ge=Si< AND >Si=Si< on the relaxed side of Si (001) (4 × 2)." Surface 13(28) (December 30, 2021): 66–74. http://dx.doi.org/10.15407/surface.2021.13.066.

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By the method of density functional theory (B3LYP, 6-31G **) three types of displacements are calculated, namely oscillations as a whole, rotation and diffusion of dimers > Ge = Ge <, > Ge = Si < and > Si = Si <, which are formed on the crystalline surface of Si (001) (4×2) during the deposition of germanium atoms under conditions of molecular beam epitaxy. Calculations of angles of buckling of addimers are carried out. It is shown that when the addimers as a whole oscillate around the equilibrium position, the energy barriers are quite low, the highest of them occurs for a mixed addimer > Si = Ge <. Pure adders > Ge = Ge < and > Si = Si < oscillate between two degenerate states with an energy barrier of 0.042 and 0.014 eV, respectively. The structures of the transition state and the intermediate when the addimer > Ge = Ge < is moved between adjacent cells in the approximation of the constant bond length > Ge = Ge < are obtained. As calculations have shown, all transformations of surface dimers occur with relatively small activation energies, the numerical values of which agree satisfactorily with the results of STM experiments available in the literature.

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28

Semchuk, O. Yu. "The peculiarity of absorption and emmision of light by free electrons in ferromagnetic semiconductors." Surface 8(23) (December 30, 2016): 3–14. http://dx.doi.org/10.15407/surface.2016.08.003.

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29

Demianenko, E. M., A. G. Grebenyuk, V. V. Lobanov, V. O. Gabovich, V. O. Pokrovskiy, and M. I. Terets. "Structure and formation energy of multiple protonated molecular ions of acridine yellow: quantum-chemical calculations." Surface 8(23) (December 30, 2016): 50–57. http://dx.doi.org/10.15407/surface.2016.08.050.

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30

Shkilev, V. P., and V. V. Lobanov. "The distribution of functional of a trajectory of a particle executing a random walk in a disordered medium." Surface 8(23) (December 30, 2016): 58–72. http://dx.doi.org/10.15407/surface.2016.08.058.

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31

Smirnova, O. V., A. G. Grebenyuk, and V. V. Lobanov. "Quantum chemical calculations on adsorption of O2 molecules on the anatase (001) surface." Surface 8(23) (December 30, 2016): 73–77. http://dx.doi.org/10.15407/surface.2016.08.073.

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32

Demianenko, E. M., A. G. Grebenyuk, V. V. Lobanov, O. S. Kukolevska, I. I. Gerashchenko, and M. I. Terets. "Quantum chemical modeling of adsorption complexes of fragment of poly(2 hydroxyethyl methacrylate) on silica surface." Surface 8(23) (December 30, 2016): 78–84. http://dx.doi.org/10.15407/surface.2016.08.078.

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33

Lyashenko, D. Yu, L. A. Belyakova, and M. O. Dziazko. "Spectrophotometric study of interaction between β-resorcylic acid and β-cyclodextrin in aqueous solutions." Surface 8(23) (December 30, 2016): 85–91. http://dx.doi.org/10.15407/surface.2016.08.085.

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34

Dzubenko, L. S., V. P. Plavan, N. M. Rezanova, O. I. Oranska, O. O. Sapyanenko, and P. P. Gorbyk. "The features of structure forming in the blends of polypropylene – plastified poly(vinyl alcohol)." Surface 8(23) (December 30, 2016): 92–103. http://dx.doi.org/10.15407/surface.2016.08.092.

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35

Kulyk, T. V., B. B. Palyanytsya, O. O. Dudik, S. S. Tarnavskyi, and M. I. Terets. "Interaction of 1-methylpiperazine with nanosilica matrices." Surface 8(23) (December 30, 2016): 104–11. http://dx.doi.org/10.15407/surface.2016.08.104.

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36

Zhludenko, M. G., O. A. Byeda, A. G. Dyachenko, and O. V. Ishchenko. "Termodesorption study of surface Ni-Co bulk catalysts of the reaction CO2 hydrogenation." Surface 8(23) (December 30, 2016): 112–17. http://dx.doi.org/10.15407/surface.2016.08.112.

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37

Vityuk, N., Iu Mukha, G. Grodzyuk, and A. Eremenko. "Bimetallic gold/silver alloy nanoparticles prepared in the presence of tryptophan." Surface 8(23) (December 30, 2016): 118–22. http://dx.doi.org/10.15407/surface.2016.08.118.

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38

Starukh, G. M., O. I. Oranska, and O. P. Linnik. "Photocatalytical degradation of methylene blue with ZnО-contained layered double hydroxides and its derivatives." Surface 8(23) (December 30, 2016): 123–30. http://dx.doi.org/10.15407/surface.2016.08.123.

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39

Zhuravsky, S. V., A. A. Kaleniuk, N. T. Kartel, and Yu A. Tarasenko. "Red/ox properties of modified oxygen and nitrogen active carbons." Surface 8(23) (December 30, 2016): 131–36. http://dx.doi.org/10.15407/surface.2016.08.131.

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40

Haliarnyk, D. M., D. S. Brychka, O. M. Bakalinska, and M. T. Kartel. "The catalytic activity of carbon nanomaterials in lauroyl peroxide decomposition reaction." Surface 8(23) (December 30, 2016): 137–46. http://dx.doi.org/10.15407/surface.2016.08.137.

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41

Lemesh, N. V., and P. E. Strizhak. "Effect of the chemical nature of the support on the structural parameters of carbon nanotubes obtained from ethylene on Ni-, Co- and Fe-containing catalysts." Surface 8(23) (December 30, 2016): 147–57. http://dx.doi.org/10.15407/surface.2016.08.147.

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42

Remez, O. S. "Cryogeling and preparation of cryogels and cryonanooxides – the review of recent achievements and prospectives." Surface 8(23) (December 30, 2016): 158–78. http://dx.doi.org/10.15407/surface.2016.08.158.

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43

Kusyak, A. P., A. L. Petranovska, and P. P. Gorbyk. "Adsorption of Pb2+ cations in human blood serum by nanocomposites based on the magnetite." Surface 8(23) (December 30, 2016): 179–86. http://dx.doi.org/10.15407/surface.2016.08.179.

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44

Turanska, S. P., N. V. Opanaschuk, N. M. Kusyak, V. V. Turov, P. P. Gorbyk, D. B. Kargin, and M. Z. Kokarev. "Adsorption processes in accumulation, separation and use of rare earth elements." Surface 8(23) (December 30, 2016): 187–217. http://dx.doi.org/10.15407/surface.2016.08.187.

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45

Kozyrev, Y. N., V. S. Lysenko, Y. V. Gomeniuk, O. S. Kondratenko, S. A. Iliash, and S. V. Kondratenko. "Morphology and optical constants of Gе nanocrystalline films deposited on Sі(001)." Surface 8(23) (December 30, 2016): 218–22. http://dx.doi.org/10.15407/surface.2016.08.218.

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46

Abramov, N. V., P. P. Gorbyk, and V. M. Bogatyrev. "Magnetic properties of carbon-nickel nanocomposites." Surface 8(23) (December 30, 2016): 223–35. http://dx.doi.org/10.15407/surface.2016.08.223.

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47

Vlasova, N. N. "Interaction of fumed silica with some drugs." Surface 8(23) (December 30, 2016): 236–47. http://dx.doi.org/10.15407/surface.2016.08.236.

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48

Kartel, M. T., O. A. Viltsaniuk, V. M. Barvinchenko, N. O. Lipkovska, and O. O. Viltsaniuk. "Clinical and biochemical studies of the therapeutic efficacy of dietary supplement phytosil-R." Surface 8(23) (December 30, 2016): 248–58. http://dx.doi.org/10.15407/surface.2016.08.248.

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49

Bogatyrov, V. M., O. I. Oranska, M. V. Galaburda, L. O. Yakovenko, K. S. Tsyganenko, Ya I. Savchuk, and O. M. Zaichenko. "Influence of aging under the light on the fungicidal activity of silvercontaining silica nanocomposites." Surface 8(23) (December 30, 2016): 259–66. http://dx.doi.org/10.15407/surface.2016.08.259.

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50

Voronin, E. P., L. V. Nosach, E. M. Pakhlov, V. M. Gun'ko, I. S. Chekman, A. V. Rudenko, L. M. Osіnnya, M. N. Ivasenko, B. O. Kravchuk, and K. Terpilowski. "Creation of stable aqueous dispersions of nanosilica as an enterosorbent." Surface 8(23) (December 30, 2016): 267–83. http://dx.doi.org/10.15407/surface.2016.08.267.

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