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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Пряжников М. И., Скоробогатова А. Д., Немцев, Иван Васильевич, Минаков А. В.
Заглавие : Коллоидная стабильность и вязкость концентрированных водных силиказолей
Колич.характеристики :12 с
Место публикации : Журн. СФУ. Химия. - 2023. - Т. 16, № 3. - С. 447-458. - ISSN 19982836 (ISSN); J. Siberian Federal Univ. Chem. - ISSN 23136049 (eISSN)
Примечания : Библиогр.: 25. - Исследование выполнено в рамках государственного задания ФГАОУ ВО Сибирский федеральный университет (номер FSRZ-2020-0012)
Аннотация: Проведено исследование коллоидной устойчивости наносуспензий, полученных разбавлением концентрированных силиказолей. Рассмотрен широкий диапазон массовых концентраций наночастиц (от 1 до 50 масс.%) и средних размеров первичных частиц (от 10 до 35 нм). Анализ седиментационных экспериментов показал, что рассмотренные образцы обладают очень высокой коллоидной устойчивостью. Проведена характеризация размеров наночастиц с помощью электронной микроскопии, получены распределения частиц по размерам в суспензии методом акустической спектроскопии. В результате было показано, что почти все рассматриваемые силиказоли имеют очень узкое распределение частиц по размеру. Получены зависимости динамической вязкости наносуспензий от концентрации и размера наночастиц. На их основе построены эмпирические корреляции в широком диапазоне концентраций частиц.A study of the colloidal stability of nanosuspensions obtained by diluting concentrated silicasols was carried out. A wide range of mass concentrations of nanoparticles (from 1 to 50 wt.%) and average sizes of primary particles (from 10 to 35 nm) were considered. The analysis of sedimentation experiments showed that the considered samples have a very high colloidal stability. The characterization of the nanoparticle sizes by electron microscopy was carried out. The particle size distributions in the suspension were obtained by acoustic spectroscopy. Almost all of the considered silica sols have been shown to have a very narrow particle size distribution. The dependences of the dynamic viscosity of nanosuspensions on the concentration and size of nanoparticles are obtained. Based on the dependences, empirical correlations in a wide range of particle concentrations were obtained.
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Федорова, Екатерина Георгиевна, Машанов, Александр Иннокентьевич, Чурилов, Григорий Николаевич, Внукова, Наталья Григорьевна
Заглавие : Влияние фуллерена полигидрооксилированного на окислительную стабильность рыжикового масла в процессе хранения
Место публикации : Вестник КрасГАУ. - 2023. - № 4. - С. 188-194. - ISSN 18194036 (ISSN), DOI 10.36718/1819-4036-2023-4-188-194
Примечания : Библиогр.: 9
Аннотация: Цель исследования – изучить влияние полигидроксилированного фуллерена (фуллеренола [C60(OH)24-26]) на окислительную стабильность рыжикового масла в процессе хранения. Задачи: определить влияние фулеренола на органолептические показатели и показатели порчи (кислотное и перекисное числа) рыжикового масла при хранении. Исследование проводили в лаборатории Института прикладной биотехнологии и ветеринарной медицины и в ФБУ «Государственный региональный центр стандартизации, метрологии и испытаний в Красноярском крае, Республике Хакасии и Республике Тыва». Объектом исследования было натуральное нерафинированное рыжиковое масло, выработанное методом холодного прессования (марка масла П), изготовленное ООО «Елей» по ГОСТ Р 59148-2020 и ТР ТС 024/2011 (г Новосибирск), широко представленное в розничной сети г. Красноярска. В процессе работы проводились исследования органолептических показателей и показателей порчи (кислотного и перекисного чисел) в начале хранения и в конце хранения (12 мес.) масла. Органолептические показатели и показатели окислительной порчи натурального нерафинированного рыжикового масла, выработанного методом холодного отжима, в начале хранения без антиокислителя соответствовали требованиям нормативных документов, действующих на территории РФ. Использование фуллеренола 0,004 % (I опытный образец) и 0,008 % (II опытный образец) от массы масла по сравнению с контрольным в конце хранения (12 мес.) не влияет на органолептические показатели исследуемых образцов масла, снижает показатель перекисного числа соответственно на 1,9 и 2,9 мэкв/г и кислотного числа соответственно на 0,05 и 0,07 KOH/г. Полученные результаты показывают антиокислительную способность фуллеренола в малых дозах.The purpose of research is to study the effect of polyhydroxylated fullerene (fullerenol [C60(OH)24-26]) on the oxidative stability of camelina oil during storage. Objectives: to determine the effect of fullerenol on the organoleptic and spoilage indicators (acid and peroxide values) of camelina oil during storage. The study was carried out in the laboratory of the Institute of Applied Biotechnology and Veterinary Medicine and in the State Regional Center for Standardization, Metrology and Testing in the Krasnoyarsk Region, the Republic of Khakassia and the Republic of Tuva. The object of the study was natural unrefined camelina oil produced by cold pressing (oil grade P), manufactured by Eley LLC in accordance with GOST R 59148-2020 and TR TS 024/2011 (Novosibirsk), widely represented in the retail network of Krasnoyarsk. In the process of work, studies were carried out on organoleptic indicators and indicators of spoilage (acid and peroxide numbers) at the beginning of storage and at the end of storage (12 months) of the oil. Organoleptic indicators and indicators of oxidative deterioration of natural unrefined camelina oil produced by cold pressing, at the beginning of storage without an antioxidant, complied with the requirements of regulatory documents enacted on the territory of the Russian Federation. The use of fullerenol 0.004 % (test sample I) and 0.008 % (test sample II) by weight of oil compared to the control sample at the end of storage (12 months) does not affect the organoleptic characteristics of the studied oil samples, reduces the peroxide value by 1.9, respectively and 2.9 meq/g and acid number by 0.05 and 0.07 KOH/g, respectively. The results obtained show the antioxidant capacity of fullerenol in small doses.
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3.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Воробьев С. А., Лихацкий М. Н., Романченко А. С., Иваненко Т. Ю., Машарова Д. А., Волочаев, Михаил Николаевич, Михлин Ю. Л.
Заглавие : Влияние реакционных условий на размер наночастиц серебра в концентрированных золях Carey Lea
Коллективы : RUSSIAN SCIENCE FOUNDATIONRussian Science Foundation (RSF) [18-73-00142]
Место публикации : Журн. СФУ. Химия. - 2020. - Т. 13, № 3. - С. 372-384. - ISSN 1998-2836, DOI 10.17516/1998-2836-0190; J. Sib. Fed. Univ. Chem. - ISSN 2313-6049(eISSN)
Примечания : Библиогр.: 34. - Работа выполнена при финансовой поддержке Российского научного фонда, грант No 18-73-00142
Предметные рубрики: AG NANOPARTICLES
CITRATE
AGGREGATION
SURFACE
STABILITY
KINETICS
Аннотация: В данной работе был изучен процесс восстановления растворов Ag (I) цитратными комплексами Fe (II), который позволяет получать наночастицы серебра с высокой стабильностью и концентрацией более 60 г/л. В ходе работы было установлено влияние скорости введения, скорости перемешивания, концентрации реагентов, рН среды и некоторых постсинтетических операций на средний размер наночастиц. Показано, что снижение концентрации Ag (I) и повышение концентрации стабилизатора, доведение рН реакционной среды до 7 позволяют получать наиболее мелкие и однородные частицы. В результате были найдены оптимальные условия, которые дали возможность уменьшить размер частиц и вместе с тем снизить концентрацию реактивов на 33 %. По данным РФЭС, ПЭМ, DLS и ИК были получены наночастицы металлического серебра с размером 6.5±1.8 нм, стабилизированные продуктом частичного распада цитрат-иона.The reaction of reduction solution of Ag (I) by Fe (II) citrate complex was studied herein. This allows you to receive silver nanoparticles with high stability with a concentration above 60 g/l. It was determined that the nanoparticles size depends on the injection rate, mixing rate, reagent concentration, pH and some post-synthetic operations on the average size of nanoparticles. It was shown that decreasing the concentration of Ag (I) and increasing the concentration of stabilizer also bringing pH to 7 lead to small and uniform particles. Optimal conditions were found that made it possible to reduce particle size and reduce the concentration of reagents by 33 % in the results. According to XPS, TEM, DLS and FTIR datas, nanoparticles of metallic silver with a size of 6.5±1.8 nm were obtained, which stabilized by the product of partial decay of the citrate ion.
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4.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Su B., Jin J., Peng Y., Molokeev M. S., Yang X., Xia Z.
Заглавие : Zero-Dimensional Organic Copper(I) Iodide Hybrid with High Anti-Water Stability for Blue-Light-Excitable Solid-State Lighting
Место публикации : Adv. Opt. Mater. - 2022. - Vol. 10, Is. 12. - Ст.2102619. - ISSN 21951071 (ISSN), DOI 10.1002/adom.202102619
Примечания : Cited References: 55. - This work was supported by the National Natural Science Foundation of China (Nos.: 51961145101 and 51972118), Guangzhou Science & Technology Project (202007020005), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program(2017BT01×137). This work was also funded by RFBR according to the research Project No.19-52-80003
Аннотация: The discovery of rare-earth free luminescent materials with blue-light-excitable characteristic is of great importance for solid-sate lighting applications. Herein, a Cu(I)-based 0D luminescent hybrid (1,3-dppH2)2Cu4I8∙H2O is synthesized by a facile solution method, and it shows the orange-red emission peaking at 625 nm upon 460 nm excitation. The structure-related luminescence mechanism has been elaborated by experimental and theoretical investigations. Moreover, the emission intensity remains unchanged even after continuous water treatment for 60 days due to the improved structural stability originating from intermolecular π–π interaction between organic cations. A warm white light-emitting diode (LED) device with the color rendering index of 91.4% has been fabricated by combining the 440 nm LED chip, green-emitting Lu3Al5O12:Ce3+, and (1,3-dppH2)2Cu4I8∙H2O. This work provides a new design route towards 0D cuprous halide materials and will initiate more exploration of their intrinsic luminescence mechanism.
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5.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bataleva Yu. V., Palyanov Y .N., Sokol A. G., Borzdov Y. M., Bayukov O. A.
Заглавие : Wüstite stability in the presence of a CO2-fluid and a carbonate-silicate melt: Implications for the graphite/diamond formation and generation of Fe-rich mantle metasomatic agents
Место публикации : Lithos: Elsevier, 2016. - Vol. 244. - P.20-29. - ISSN 00244937 (ISSN), DOI 10.1016/j.lithos.2015.12.001
Примечания : Cited References: 68. - This work was supported by the Russian Science Foundation under grant no. 14-27-00054. The authors thank A. Moskalev for his assistance in the work preparation, A. Khokhryakov for useful suggestions throughout the study, and S. Ovchinnikov for his assistance in implementation of Mössbauer spectroscopy measurements. The authors thank editor M. Scambelluri, and two anonymous reviewers for their useful comments, which helped to profoundly improve the manuscript.
Предметные рубрики: EARTHS LOWER MANTLE
FERRIC IRON CONTENT
DIAMOND FORMATION
MINERAL INCLUSIONS
NATURAL DIAMOND
OXIDATION-STATE
DEEP MANTLECRUST
LITHOSPHERIC MANTLE
OXYGEN FUGACITY
OCEANIC-CRUST
Ключевые слова (''Своб.индексиров.''): wustite--co2-fluid--carbonate-silicate melt--decarbonation--graphite formation--hpht experiment
Аннотация: Experimental simulation of the interaction of wüstite with a CO2-rich fluid and a carbonate-silicate melt was performed using a multianvil high-pressure split-sphere apparatus in the FeO-MgO-CaO-SiO2-Al2O3-CO2 system at a pressure of 6.3GPa and temperatures in the range of 1150°C-1650°C and with run time of 20h. At relatively low temperatures, decarbonation reactions occur in the system to form iron-rich garnet (Alm75Prp17Grs8), magnesiowüstite (Mg#≤0.13), and CO2-rich fluid. Under these conditions, magnesiowüstite was found to be capable of partial reducing CO2 to C0 that leads to the formation of Fe3+-bearing magnesiowüstite, crystallization of magnetite and metastable graphite, and initial growth of diamond seeds. At T≥1450°C, an iron-rich carbonate-silicate melt (FeO~56wt.%, SiO2~12wt.%) forms in the system. Interaction between (Fe,Mg)O, SiO2, fluid and melt leads to oxidation of magnesiowüstite and crystallization of fayalite-magnetite spinel solid solution (1450°C) as well as to complete dissolution of magnesiowüstite in the carbonate-silicate melt (1550°C-1650°C). In the presence of both carbonate-silicate melt and CO2-rich fluid, dissolution (oxidation) of diamond and metastable graphite was found to occur. The study results demonstrate that under pressures of the lithospheric mantle in the presence of a CO2-rich fluid, wüstite/magnesiowüstite is stable only at relatively low temperatures when it is in the absolute excess relative to CO2-rich fluid. In this case, the redox reactions, which produce metastable graphite and diamond with concomitant partial oxidation of wüstite to magnetite, occur. Wüstite is unstable under high concentrations of a CO2-rich fluid as well as in the presence of a carbonate-silicate melt: it is either completely oxidized or dissolves in the melt or fluid phase, leading to the formation of Fe2+- and Fe3+-enriched carbonate-silicate melts, which are potential metasomatic agents in the lithospheric mantle. © 2015 Elsevier B.V.
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6.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sokolov A. Е., Ivanova O. S., Fedorov A. S., Kovaleva E. A., Vysotin M. A., Lin, C-R, Ovchinnikov S. G.
Заглавие : Why the magnetite-gold core-shell nanoparticles are not quite good and how to improve them
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-52-52002]; Ministry of Science and Technology of TaiwanMinistry of Science and Technology, Taiwan [109-2112-M-153-003, 108-2923-M-153-001-MY3]
Место публикации : Phys. Solid State. - 2021. - Vol. 63, Is. 10. - P.1536-1540. - ISSN 1063-7834, DOI 10.1134/S1063783421090365. - ISSN 1090-6460(eISSN)
Примечания : Cited References: 35. - This study was supported by the Russian Foundation for Basic Research, project no. 19-52-52002, and the Ministry of Science and Technology of Taiwan, projects MOST nos. 109-2112-M-153-003 and 108-2923-M-153-001-MY3
Предметные рубрики: IRON-OXIDE NANOPARTICLES
TOTAL-ENERGY CALCULATIONS
STABILITY
DESIGN
Аннотация: The nature of the formation of a chemical bond at the magnetite-gold interface has been studied. The geometric structure and the electronic and magnetic properties of plane layers consisting of magnetite Fe3O4 and gold have been investigated using the DFT-GGA calculation. It has been found that the specific energy and the wetting parameter of the magnetite-gold interface are negative, which leads to the island growth of small Au particles on the Fe3O4 surface. The role of an intermediate thin titanium layer between magnetite and gold has been discussed. The specific energy and wetting parameter of the magnetite-titanium (for thin Ti layers) and magnetite-titanium-gold interfaces are positive. It has been suggested that an intermediate thin titanium layer at the interface between the magnetite nanoparticle surface and the gold layer will make it possible to obtain magnetite nanoparticles with a continuous gold coating.
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7.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Morozov E. V., Sandzhieva D. A., Dedov A. G., Buznik V. M.
Заглавие : Use of magnetic resonance imaging in petroleum research: Potentialities and prospects (a Review)
Колич.характеристики :15 с
Место публикации : Pet. Chem. - 2023. - Vol. 63, Is. 1. - P.52-66. - ISSN 09655441 (ISSN), DOI 10.1134/S0965544123020196. - ISSN 15556239 (eISSN)
Примечания : Cited References: 76. - The study was supported by the Russian Science Foundation (project no. 22-13-00410, http://rscf.ru/project/22-13-00410/)
Аннотация: Potentialities of magnetic resonance imaging (MRI) in petroleum research are analyzed. Major attention is paid to technical features of the method as applied to oil extraction and preparation. Available published data are systematized. Four key directions of MRI, which undergo active development now, are distinguished: oil in a porous matrix; oil interfaces; destabilization of petroleum systems; transport of crude oils and petroleum systems. Key studies in this field are considered, essential points reflecting the MRI efficiency are presented, and the range of problems that can be solved using MRI, including prospects for further expansion of the application fields, is outlined. The possibilities of studying the morphological, structural, and dynamic aspects of the interaction of crude oils with the environment and the phase behavior of oils under the conditions of intense external actions are discussed. The review favors expansion of the experimental potential of specialists in the field of oil extraction, preparation, and refining, and also in the adjacent fields of physical and colloidal chemistry, chemistry of surface phenomena, and macromolecular chemistry.
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8.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavryushkin P. N., Popov Z. I., Litasov K. D., Gavryushkin A.
Заглавие : Unbiased crystal structure prediction of NiSi under high pressure
Место публикации : J. Appl. Crystallogr.: Wiley-Blackwell, 2015. - Vol. 48, No. 3. - P.906-908. - ISSN 0021, DOI 10.1107/S1600576715005488. - ISSN 16005767(eISSN)
Примечания : Cited References:29. - We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. The research was financially supported by the Russian Science Foundation (grant No. 14-17-00601) and performed under the program of the Ministry of Education and Science of Russia (project No. 14.B25.31.0032). The work of ZIP is supported by the Leading Science School program (No. NS-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
PHASE-TRANSITIONS
STABILITY
EQUATIONS
STATE
Ключевые слова (''Своб.индексиров.''): earth's core--pressure--ab initio calculations--fesi--nisi--cosi--mnsi--isomorphism
Аннотация: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213–522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe–Ni isomorphic miscibility in FeSi.
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9.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Atuchin V. V.
Заглавие : Two salts and the salt cocrystal of ciprofloxacin with thiobarbituric and barbituric acids: The structure and properties
Место публикации : J. Phys. Org. Chem. - 2018. - Vol. 31, Is. 3. - Ст.e3773. - ISSN 08943230 (ISSN), DOI 10.1002/poc.3773
Примечания : Cited References: 58. - The study was performed within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017 to 2019. The reported study was funded by RFBR according to research projects 16-52-48010 and 17-52-53031. The X-ray data from single crystals were obtained with the use of the analytical equipment from the SB RAS Krasnoyarsk Center of collective use.
Ключевые слова (''Своб.индексиров.''): barbituric and thiobarbituric acids--ciprofloxacin--infrared spectroscopy--salt cocrystal--thermal stability--x-ray diffraction
Аннотация: Ciprofloxacin (CfH, C17H18FN3O3) crystallizes with 2-thiobarbituric (H2tba) and barbituric acid (H2ba) in the aqueous solution to yield salt CfH2(Htba)·3H2O (1), salt cocrystal CfH2(Hba)(H2ba)·3H2O (2), and salt CfH2(Hba)·H2O (3). The compounds are structurally characterized by the X-ray single-crystal diffraction. The numerous intermolecular hydrogen bonds N–H⋯O and O–H⋯O formed by water molecules, Htba−/Hba− and CfH2+ ions, and H2ba molecules stabilize the crystal structures of 1 to 3. Hydrogen bonds form a 2D plane network in the salts of 1 and 3 and a 3D network in the salt cocrystal of 2. There are different π-π interactions in 1 to 3. The compounds have been characterized by powder X-ray diffraction, thermogravimetry/differential scanning calorimetry, and Fourier transform infrared spectroscopy. The compounds dehydration ends at 130°C to 150°C, and their oxidative decomposition is observed in the range of 250°C to 275°C.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Sterkhova I. V., Lesnikov M. K.
Заглавие : Two novel mixed-ligand Ni(II) and Co(II) complexes with 1,10-phenanthroline: Synthesis, structural characterization, and thermal stability
Место публикации : Chem. Phys. Lett. - 2018. - Vol. 708. - P.11-16. - ISSN 00092614 (ISSN), DOI 10.1016/j.cplett.2018.07.058
Примечания : Cited References: 29. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017-2019. X-ray data from single crystals were obtained with use the analytical equipment of Baikal Center of collective use of SB RAS and with use the analytical equipment of Krasnoyarsk Center of collective use of SB RAS.
Ключевые слова (''Своб.индексиров.''): barbituric acid--1,10-phenanthroline complexes--x-ray diffraction--thermal decomposition--infrared spectroscopy
Аннотация: Two nickel(II) and cobalt(II) complexes with phenanthroline, [Ni(Phen)(H2O)3Br]Br (1) and [Co(Phen)2(H2O)2](Hba)2·2H2O (2), Phen = 1,10-phenanthroline and Hba− = barbiturate anion, were synthesized and characterized by powder XRD, TGA and FT-IR. Their structures were determined by single crystal X-ray diffraction techniques. The Ni2+ ion is coordinated by two N atoms of Phen molecule, Br− ion and three H2O molecules forming an octahedron. Uncoordinated and coordinated Br− ions are connected with water molecules by OH⋯Br intermolecular hydrogen bonds with the formation of a 2D plane network which is extended into a 3D network by π−π stacking interactions. The [Co(Phen)2(H2O)2]2+ cation contains a six-coordinated cobalt atom chelated by two Phen ligands and two aqua ligands in the cis arrangement. NH⋯O, OH⋯O and CH⋯O intermolecular hydrogen bonds form a 3D net. NH⋯O hydrogen bonds form the infinite chains of Hba–. In addition, coordinated Phen molecules and lattice water molecules are linked via CH⋯OW hydrogen bonds to form infinite zigzag chains. These different chains are connected by OWH⋯O hydrogen bonds. π−π interaction plays an important role in the stabilization of structures 1–2. FT-IR, TGA, the diffuse reflectance, and UV–Vis spectra were also used to characterize these compounds.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Molokeev M. S., Kuznetsov S. O.
Заглавие : Tolerance Factor for Huntite-Family Compounds
Место публикации : Phys. Solid State. - 2020. - Vol. 62, Is. 11. - P.2058-2062. - ISSN 10637834 (ISSN), DOI 10.1134/S1063783420110190
Примечания : Cited References: 20
Аннотация: 85 RM3(BO3)4 (R is the rare-earth element (Y, La–Lu) and M = Al, Sc, Cr, Fe, or Ga) compounds with the huntite structure have been analyzed. The analysis of the structures has made it possible to determine critical atomic displacements during the phase transition R32 ↔ P3121 and establish how these critical displacements can be controlled by varying the ionic radii. A tolerance factor has been derived and its threshold value below which the structure is stable in the R32 phase and above it, in the distorted P3121 phase, has been found. The formula has been tested on more than 30 huntite-family compounds and good agreement has been obtained. Therefore, it can be used with confidence to predict new compounds. At the moment, the tolerance factor has allowed us to establish previously unknown regularities in huntites.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Molokeev M. S., Lesnikov M. K., Sterkhova I. V., Atuchin V. V.
Заглавие : Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra
Место публикации : J. Mol. Struct.: Elsevier, 2017. - Vol. 1149. - P.367-372. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2017.08.011
Примечания : Cited References: 41. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation to the Siberian Federal University (4.7666.2017/BP) in 2017–2019. The reported study was funded by RFBR according to the research project 16-52-48010 and 17-52-53031. The X-ray data from single crystals were obtained with the use of the analytical equipment of the SB RAS Baikal Collective Use Center and using the analytical equipment of the SB RAS Krasnoyarsk Collective Use Center.
Ключевые слова (''Своб.индексиров.''): thiobarbituric acid--barbituric acid--pefloxacin--x-ray diffraction--infrared spectroscopy--salts--thermal stability
Аннотация: Three new salts of pefloxacin (PefH) with thiobarbituric (H2tba) and barbituric (H2ba) acids, pefloxacinium 2-thiobarbiturate trihydrate, PefH2(Htba)·3H2O (1), pefloxacinium 2-thiobarbiturate, PefH2(Htba) (2) and bis(pefloxacinium barbiturate) hydrate, (PefH2)2(Hba)2·2.56H2O (3) are synthesized and structurally characterized by the X-ray single-crystal diffraction. The structures of 1–3 contain intramolecular hydrogen bonds C–H⋯F, O–H⋯O. Intermolecular hydrogen bonds N–H⋯O and O–H⋯O form a 2D plane network in 1. In 2 and 3, intermolecular hydrogen bonds N–H⋯O form the infinite chains. In 1–3, the Htba− and Hba− ions are connected with PefH2 + only by one intermolecular hydrogen bond N–H⋯O. In 2 and 3, two Htba− and Hba− ions are connected by two hydrogen bonds N–H⋯O. These pairs form infinite chains. All three structures are stabilized by the π−π interactions of the head-to-tail type between PefH2 + ions. Compounds 2 and 3 are characterized by powder XRD, TG-DSC and FT-IR.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudnikov V. A., Orlov Yu. S., Kazak N. V., Fedorov A. S., Solov'yov L. A., Vereshchagin S. N., Burkov A. T., Novikov S. V., Ovchinnikov S. G.
Заглавие : Thermoelectric properties and stability of the Re0.2Sr0.8CoO3-δ (Re = Gd, Dy) complex cobalt oxides in the temperature range of 300‒800 K
Место публикации : Ceram. Int. - 2019. - Vol. 45, Is. 5. - P.5553-5558. - ISSN 02728842 (ISSN) , DOI 10.1016/j.ceramint.2018.12.013
Примечания : Cited References: 38. - This study was supported by the Russian Science Foundation , project no. 16-13-00060 , Russia
Ключевые слова (''Своб.индексиров.''): substituted rare earth cobalt oxides--thermoelectric oxide materials--ordered and disordered states
Аннотация: Temperature dependences of the electrical resistivity and Seebeck coefficient of the Re0.2Sr0.8CoO3‒δ (Re = Gd, Dy) complex cobalt oxides in the temperature range of 300 – 800 K have been investigated. The effects of ordering in the cation and anion sublattices on the thermoelectric properties has been examined and their comparative analysis has been made. It was found that, in the investigated temperature range, the thermoelectric power factor of the ordered compounds significantly exceeds the analogous parameter of the disordered samples. The temperature dependence of the electrical resistivity was shown to obey the activation law. As the temperature increases, the samples undergo a semiconductor-semiconductor electronic transition with a decrease in the activation energy. The thermoelectric properties of all the samples are shown to be stable in the investigated temperature range. The maximum thermoelectric power factor of the ordered Dy0.2Sr0.8CoO2.67 cobaltite at a temperature of 360 K has been obtained; it amounts to 0.23 µW/(cm·K2), which is a good parameter for this class of materials.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Ignatova N. Y., Fedorov A. S., Tomilin F. N.
Заглавие : Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 10. - P.1567-1569. - ISSN 0036-0244, DOI 10.1134/S0036024412100159
Примечания : Cited References: 14
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
Ключевые слова (''Своб.индексиров.''): porphyrins--sandwich complexes--electron structure--thermodynamic stability
Аннотация: The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P.B., Kvashnin D.G., Kvashnin A.G., Avramov P. V., Chernozatonskii L.A.
Заглавие : Theoretical study of elastic properties of SiC nanowires of different shapes
Место публикации : J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P.4992-4997. - ISSN 1533-4880, DOI 10.1166/jnn.2010.2424. - ISSN 1533-4899
Примечания : Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUPФинансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
SILICON-CARBIDE
THERMAL-STABILITY
CARBON NANOTUBES
NANORODS
GROWTH
SURFACES
NANOCRYSTALS
POTENTIALS
CONSTANTS
Ключевые слова (''Своб.индексиров.''): silicon carbide--nanowires--elastic properties--dft--molecular mechanics--dft--elastic properties--molecular mechanics--nanowires--silicon carbide--atomic structure--cubic phasis--dft--effective size--elastic properties--sic nanowire--silicon carbide nanowires--theoretical study--wire geometries--young's modulus--crystal atomic structure--density functional theory--elastic moduli--elasticity--molecular mechanics--nanowires--wire--silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : The stability of the pheromones of xylophagous insects to environmental factors: An evaluation by quantum chemical analysis
Место публикации : Biophysics: MAIK Nauka-Interperiodica / Springer, 2017. - Vol. 62, Is. 4. - P.532-538. - ISSN 00063509 (ISSN), DOI 10.1134/S0006350917040029
Примечания : Cited References: 50
Ключевые слова (''Своб.индексиров.''): insects--xylophages--pheromones--molecules--chemical properties--environment--impact--information--research--effectiveness
Аннотация: The ground and excited states of the pheromone molecules produced by xylophagous insects (the bark beetle Ips typographus L., the black fir sawyer beetle Monochamus urussovi Fisch., and the black pine sawyer M. galloprovincialis Oliv.) were modeled using a quantum chemical method utilizing DFT (density functional theory) with the B3LYP functional. The absorption wavelengths (energies) and dipole moments were calculated; the transitions of electrons from occupied to empty molecular orbitals were considered. The computed data were used to assess the stability of pheromone molecules exposed to environmental factors, such as solar radiation and humidity.
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vasil'ev E. N., Nesterov D. A.
Заглавие : The spatial structure of a current layer in an MGD channel
Место публикации : High Temp.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2006. - Vol. 44, Is. 4. - P497-506. - ISSN 0018-151X, DOI 10.1007/s10740-006-0062-7
Примечания : Cited References: 9
Ключевые слова (''Своб.индексиров.''): electric discharges--flow of fluids--gas dynamics--high pressure effects--numerical methods--thermodynamic stability--current conducting channels--radiation gas dynamics--rayleigh taylor instability--channel flow
Аннотация: The numerical solution of an unsteady-state three-dimensional set of equations of radiation gas dynamics is used to investigate the process of formation of a current layer in an MGD channel. It is found that the structure of current layer and the integral characteristics of interaction at low and high pressures are different because of the different patterns of radiation (volume and surface, respectively). The processes of flow past the discharge region and the division of this region into several current-conducting channels because of the development of Rayleigh-Taylor instability result in a decrease in the efficiency of MGD interaction.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N., Shinkorenko A. S., Wiedwald, Ulf, Ovchinnikov S. G., Farle M.
Заглавие : The effect of the composition and pressure on the phase stability and electronic, magnetic, and elastic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR); Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-42-240004]; Government of the Russian Federation [075-152019-1886]; Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)German Research Foundation (DFG) [405553726 -TRR 270]
Место публикации : Phys. Chem. Chem. Phys. - 2021. - Vol. 23, Is. 46. - P.26376-26384. - ISSN 1463-9076, DOI 10.1039/d1cp03427h. - ISSN 1463-9084(eISSN)
Примечания : Cited References: 40. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project no. 20-42-240004: "The effect of the composition, pressure, and dimension on the magnetic, electronic, optical, and elastic properties of the magnetic Mn+1AXn (M = Cr, Mn; Fe, A = Al, Ga, Si, Ge, P, In; X = C, N; n = 1-3) MAX-phases'' and by the Government of the Russian Federation (agreement no. 075-152019-1886). The calculations were performed with the computer resources of "Complex modeling and data processing research installations of mega-class'' SRC "Kurchatovsky Institute'' (http://ckp.urcki.ru).The ternary phase diagrams for the calculation of formation enthalpies were taken from Materials Project (https://materialsproject.org).U.W.and M. F. also thank the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -Project-ID 405553726 -TRR 270 for funding
Предметные рубрики: MAX PHASE
Аннотация: The magnetic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases were studied within DFT-GGA. The magnetic electronic ground state is determined. The investigation of the phase stability of M2AX phases is performed by comparing the total energy of MAX phases to that of the set of competitive phases for calculation of the phase formation enthalpy. As the result of such an approach, we have found one stable compound (Mn2GaC), and seven metastable ones. It is shown that several metastable MAX phases (Mn2AlC, Fe2GaC, Mn2GeC, and Mn2GeN) become stable at a small applied pressure (1.5–7 GPa). The mechanical, electronic and elastic properties of metastable MAX phases are studied.
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N., Shinkorenko A. S., Wiedwald U., Ovchinnikov S. G., Farle M.
Заглавие : The effect of composition and pressure on phase stability and properties of magnetic M2AX (M = Mn, Fe; A=Al, Ga, Si, Ge; X=C, N) phases
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.24
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Eftifeeva, Anna S., Panchenko, Elena Y., Fatkullin, Ilya D., Volochaev M. N., Tagiltsev, Anton I., Chumlyakov, Yuriy I.
Заглавие : The cyclic stability of superelasticity in aged Ti49.3Ni50.7 single crystals with oxide surface
Место публикации : Metals. - 2022. - Vol. 12, Is. 12. - Ст.2113. - ISSN 20754701 (eISSN), DOI 10.3390/met12122113
Примечания : Cited References: 30. - This research was funded by grant under the Decree of the Government of the Russian Federation No. 220 of 9 April 2010 (Agreement No. 075-15-2021-612 of 4 June 2021)
Аннотация: The cyclic stability of superelasticity in compression in [001]B2-oriented Ti49.3Ni50.7 single crystals is considered in this paper. The crystals were aged at 823 K for 1.0 h in air and helium. It has been experimentally shown that a two-layered surface thin film, consisting of a Ni-free oxide layer and a Ni-rich sublayer, appears after the oxidation at 823 K in air. The surface layers have a weak effect on the forward B2-R-B19’ martensitic transformation temperatures: TR temperature increases by 4 K; Ms and Mf temperatures decrease by 6 K. The oxide layer does not affect either the superelasticity response during fatigue tests or the temperatures of reverse B19’-B2 martensitic transformation. The cracking of the surface oxide layer during fatigue tests was not found in [001]B2-oriented single crystals aged in air. This is contributed by the relaxation of internal stresses. Such internal stresses are caused by both the formation of an oxide layer during aging and the matrix deformation at the stress-induced martensitic transformation. The main relaxation mechanisms of the internal stresses are the oriented growth of Ti3Ni4 precipitation near a thin surface film at aging in air, the formation of dislocations near the precipitation-matrix interface and a fine twinned B19’-martensite at fatigue tests.
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