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Stability of FePt, FePt3 Nanoclusters of Different Habits 不同习性的FePt、FePt3纳米团簇的稳定性
IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-10-10 DOI: 10.18321/ectj1434
D. Yakubik, L. R. Sadykova, Y. Zakharov, N. Zakharov, A. Popova, V. Pugachev
 Calculations of the total energy of Fe-Pt nanoclusters, corresponding in the phase diagram to the compositions of FePt, FePt3 intermetallics and possessing either characteristic structures L10 and L12, respectively, or non-characteristic disordered structure A1, as well as various particle habits (cuboctahedra, icosahedra) are carried out by molecular dynamics for the first time. The dependences of cluster stability on their size and temperature are plotted, along with the schemes of temperature transformations of cluster morphology and the dependence of the melting points of the clusters with these structures and habits on their size. The size range (2–8 nm) corresponds to the sizes of particles observed by high-resolution electron microscopy. It is shown that the species play an essential part in the phase transformations proceeding under heating in the nanostructured system Fe-Pt and leading to the formation of nanocrystals with highly ordered L10 structure possessing giant coercivity are cubic nanoclusters with the ordered structures L10 and L12. With an increase in cluster size, their stability and melting points increase, tending to saturation of the dependencies within the size range above 10 nm. The least stable clusters are those of intermetallics with non-characteristic disordered structure A1 and icosahedral habit.
首次通过分子动力学计算了Fe-Pt纳米团簇的总能量,该团簇在相图中对应于FePt、FePt3金属间化合物的组成,并分别具有特征结构L10和L12,或非特征无序结构A1,以及各种颗粒习性(立方八面体、二十面体)。绘制了团簇稳定性对其尺寸和温度的依赖关系,以及团簇形态的温度转换方案,以及具有这些结构和习性的团簇的熔点对其尺寸的依赖关系。尺寸范围(2–8 nm)对应于通过高分辨率电子显微镜观察到的颗粒尺寸。结果表明,在纳米结构体系Fe-Pt中,物种在加热下进行的相变中起着重要作用,并导致形成具有高度有序L10结构的具有巨大矫顽力的纳米晶体是具有有序结构L10和L12的立方纳米团簇。随着团簇尺寸的增加,它们的稳定性和熔点增加,在10nm以上的尺寸范围内趋于依赖性饱和。最不稳定的团簇是那些具有非特征无序结构A1和二十面体习性的金属间化合物。
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引用次数: 1
The Composition and Properties of Soluble Products from the Coal ThermoSolvolysis with Hydrocarbon Residues and Blends as Solvents 以烃类残留物和共混物为溶剂的煤热溶剂溶解可溶产物的组成和性质
IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-10-10 DOI: 10.18321/ectj1431
P. N. Kuznetsov, Z. Ismagilov, L. Kuznetsova, B. Avid, X. Fan, Е.S. Mihkailova
The dissolution of bituminous coal at mild temperature was studied using a variety of commercially available coal- and petroleum-derived hydrocarbon fractions, hydrorefined derivatives and blends as solvents. The chemical and molecular composition of the coal, solvents and extracts were characterized by chemical and group analyses, and by IRFT, 1H NMR, GC-MS and liquid chromatography. Low volatile solvents like highly aromatic coal tar (CT), its anthracene fraction (AFCT), petroleum-derived solvent (HGOCC) and binary blends were found to exhibit high performance for coal dissolution into quinoline solubles (to 79‒82%), and the yields of gases being no more than 0.5%. The extracts obtained using CT and AFCT solvents represented pitch-like matter consisting of rarely substituted aromatic molecules with 4‒5 condensed rings. HGOCC extract was much less aromatic, the aromatic rings being highly substituted with fairly large alkyl substituents. The blended solvents yielded more extracts, and their molecular indexes were average between those obtained with each solvent separately. A remarkable finding was that the extracts obtained were characterized by significantly lower content of benzo(a) pyrene (BaP) compared to solvents used, its content further decreased as the time of coal dissolution increased.
使用各种市售的煤和石油衍生烃馏分、加氢精制衍生物和混合物作为溶剂,研究了烟煤在温和温度下的溶解。通过化学和基团分析,以及红外光谱、核磁共振氢谱、气相色谱-质谱和液相色谱对煤、溶剂和提取物的化学和分子组成进行了表征。发现低挥发性溶剂,如高芳香煤焦油(CT)、其蒽馏分(AFCT)、石油衍生溶剂(HGOCC)和二元混合物,对煤溶解在喹啉可溶物中表现出高性能(高达79-82%),并且气体的产率不超过0.5%。使用CT和AFCT溶剂获得的提取物代表由很少取代的具有4-5个稠环的芳香分子组成的沥青状物质。HGOCC提取物的芳香性要低得多,芳香环被相当大的烷基取代基高度取代。混合溶剂产生了更多的提取物,并且它们的分子指数在分别用每种溶剂获得的分子指数之间是平均的。一个显著的发现是,与所用溶剂相比,所获得的提取物的特征是苯并(A)芘(BaP)含量显著降低,其含量随着煤溶解时间的增加而进一步降低。
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引用次数: 0
Designing Water-Repellent Concrete Composites Using Cheap Organic Materials 利用廉价有机材料设计防水混凝土复合材料
IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-10-10 DOI: 10.18321/ectj1438
A. Seralin, G. Sugurbekova, A. Kurbanova, N. Nuraje, O. Toktarbaiuly
In this paper, it was successfully established a novel and cheap water-proofing technique for protecting concrete from further damage caused by water leakage. This technique originated from the proper design and rational formulation of the materials including hydrophobic sand, silicon oil, tyre crumb rubber, and recycled motor oil. From this research, it can be seen that only one concrete showed hydrophobicity and all obtained concrete demonstrated significantly and in some cases extremely low water permeability relative to control concrete. To the best of current knowledge, this is the first paper, which studied the surface and water sorption properties of concrete modified by the addition of hydrophobic sand obtained by patented technology. The goniometer investigated the surface properties of the modified concrete. The results obtained including density, contact angle, change of weight, and maximum load capacity under high electro-hydraulic pressure were compared and discussed.
本文成功地建立了一种新的、廉价的防水技术,以防止混凝土因漏水而进一步损坏。该技术源于疏水砂、硅油、轮胎胶屑、回收机油等材料的合理设计和配方。从本研究中可以看出,只有一种混凝土表现出疏水性,而所有获得的混凝土相对于对照混凝土表现出明显的透水性,在某些情况下透水性极低。就目前所知,这是第一篇研究掺入专利技术获得的疏水砂改性混凝土表面和吸水性能的论文。测角仪研究了改性混凝土的表面性能。对高电液压力下的密度、接触角、重量变化、最大承载能力等结果进行了比较和讨论。
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引用次数: 1
Pyrolysis of High Volatile C Bituminous Coal under the Action of Nanosecond Laser Radiation 纳米激光辐射下高挥发分C烟煤的热解
IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-10-10 DOI: 10.18321/ectj1430
Y. Kraft, A.B. Aduev, N. V. Nelyubina, V. D. Volkov, Z. Ismagilov
 The effect of pulsed nanosecond laser radiation (wavelength 532 nm, pulse duration 14 ns, pulse repetition frequency 6 Hz, the density of laser radiation power 0.2–0.6 J/cm2) on the tableted samples of high volatile C bituminous coal in argon medium is investigated. Among the gaseous products of pyrolysis, H2, CH4, C2H2, CO and CO2 are detected. The volume fractions of gaseous products from sample pyrolysis depending on the laser radiation power density is established. Within the laser radiation power density range 0.2–0.4 J/cm2, the volume of the formed combustible gases per unit mass of the reacted sample increases, and remains almost unchanged with further increase in power density. The volume fraction of combustible gases in the mixture of gaseous pyrolysis products are only slightly dependent on the laser radiation power density. The action of nanosecond laser radiation with a power density of more than 0.4 J/cm2 causes intense ablation of the tableted sample containing 0.005 wt.%. polyvinyl alcohol. A tableted sample containing no binding material is destroyed under the action of nanosecond laser radiation with a power density of more than 0.2 J/cm2.
研究了脉冲纳秒激光辐射(波长532 nm,脉冲持续时间14 ns,脉冲重复频率6 Hz,激光辐射功率密度0.2 ~ 0.6 J/cm2)对氩气介质中高挥发性C烟煤压片样品的影响。热解气态产物中检测到H2、CH4、C2H2、CO和CO2。建立了样品热解气态产物的体积分数随激光辐射功率密度的变化规律。在激光辐射功率密度0.2 ~ 0.4 J/cm2范围内,反应样品单位质量形成的可燃气体体积增大,且随着功率密度的进一步增大几乎保持不变。气体热解产物混合物中可燃气体的体积分数对激光辐射功率密度的影响很小。功率密度大于0.4 J/cm2的纳秒级激光辐射对含0.005 wt.%的片状样品产生强烈的烧蚀作用。聚乙烯醇。在功率密度大于0.2 J/cm2的纳秒激光辐射作用下,破坏了不含结合材料的片状样品。
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引用次数: 0
Steam/CO2 Reforming of Methane Over Impregnated Ni/CeO2 Catalysts: Effect of Sample Composition on Their Activity and Stability 浸渍Ni/CeO2催化剂上甲烷的蒸汽/CO2重整反应:样品组成对其活性和稳定性的影响
IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-10-10 DOI: 10.18321/ectj1432
Е. Matus, O. Sukhova, I. Ismagilov, V. Ushakov, S. Yashnik, M. Kerzhentsev, Z. Ismagilov
Steam/CO2 reforming of methane was studied at 600–900 °C, molar ratio CO2/H2O 0–2 and contact time 0.04–0.15 s over impregnated Ni/CeO2 catalysts of various compositions. It has been established that with an increase in the Ni content from 2 to 10 wt.%, both the conversion of reactants (X) and the yield of products (Y) increase in the range XCH4 25→80%, XCO2 35→72%, YH2 30→80%, YCO 30→75% (at 750 °C). With a further increase in the nickel content to 15%, the process parameters changed slightly, reaching a plateau. Higher nickel content (10 vs. 2 wt.%) ensures stable operation of the catalyst over time. The functional performance of the catalysts was correlated with physicochemical properties of as-synthesized, activated and spent samples using X-ray fluorescence analysis, low-temperature nitrogen adsorption, X-ray diffraction analysis, electron microscopy, and thermal analysis. It was shown that the Ni content affects the thermal stability, the textural, structural and redox characteristics of the samples. The 10% Ni/CeO2 catalyst was chosen as the optimal one due to higher H2 productivity, and sufficient resistance to sintering and coking. This sample provides a stable hydrogen yield of 85% in steam/CO2 reforming of methane at 800 °C, CO2/H2O = 2 and a contact time 0.15 s.
在600–900°C、CO2/H2O摩尔比为0–2、接触时间为0.04–0.15 s的条件下,在不同组成的浸渍Ni/CeO2催化剂上研究了甲烷的蒸汽/CO2重整。已经证实,随着Ni含量从2重量%增加到10重量%,反应物(X)的转化率和产物(Y)的产率都在XCH4 25范围内增加→80%,XCO2 35→72%,yh230→80%,YCO 30→75%(750°C时)。随着镍含量进一步增加到15%,工艺参数略有变化,达到平稳状态。较高的镍含量(10vs.2wt.%)确保了催化剂随时间的稳定操作。使用X射线荧光分析、低温氮吸附、X射线衍射分析、电子显微镜和热分析,将催化剂的功能性能与合成样品、活化样品和废样品的物理化学性质相关联。结果表明,Ni含量影响样品的热稳定性、织构、结构和氧化还原特性。选择10%Ni/CeO2催化剂作为最佳催化剂,因为它具有更高的H2产率,并且具有足够的抗烧结和焦化性能。该样品在800°C、CO2/H2O=2和接触时间0.15s的条件下,在甲烷的蒸汽/CO2重整中提供85%的稳定氢气产率。
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引用次数: 3
Structural-Group Composition and Biological Activity of Humic and Lipid Substances of Brown Coals 褐煤腐殖质和脂质物质的结构-基团组成及生物活性
IF 0.5 Q3 Chemistry Pub Date : 2022-10-10 DOI: 10.18321/ectj1429
S. Zherebtsov, K. Shpakodraev, K. Votolin, N. Malyshenko, Z. Ismagilov
The samples of brown coal, bitumen and humic acids (HA) extracted from them are characterized by means of elemental and proximate analyses, FTIR, 13С NMR (CPMAS) spectroscopy and gas chromatography-mass spectrometry. The presence of biologically active substances is detected in the extracted bitumen samples. The biological activity of humic preparations in the form of sodium humates and the saponifiable component of the extracted bituminous resin is investigated depending on the structural-group parameters: aromaticity degree (far), the hydrophilic-hydrophobic parameter (fhh), and the parameter depicting the relationship between the aromatic and aliphatic fragments of the organic mass of HA (far/al). It is shown that O-alkylation of the organic mass of coal, followed by debituminizing, changes the structural-group composition of humic acids, causes an increase in the degree of aromaticity and leads to enhancement of the biological activity of HA.
通过元素分析、红外光谱、13СNMR(CPMAS)光谱和气相色谱-质谱对从中提取的褐煤、沥青和腐殖酸(HA)样品进行了表征。在提取的沥青样品中检测到生物活性物质的存在。研究了腐殖酸钠形式的腐殖制剂和提取的沥青树脂的皂化组分的生物活性取决于结构基团参数:芳香度(far)、亲水-疏水参数(fhh),以及描述HA的有机物质的芳香族和脂肪族片段之间的关系的参数(far/al)。结果表明,煤有机质的O-烷基化,然后脱铝,改变了腐殖酸的结构基团组成,增加了芳香度,提高了HA的生物活性。
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引用次数: 0
Effect of Preparation Method on the Activity of Fe2O3-NiO/γ-Al2O3 Catalyst in Decomposition of Methane 制备方法对Fe2O3-NiO/γ-Al2O3催化剂甲烷分解活性的影响
IF 0.5 Q3 Chemistry Pub Date : 2022-10-10 DOI: 10.18321/ectj1435
G. Yergaziyeva, N. Makayeva, M. Anissova, K. Dossumov, M. Mambetova, Z. Shaimerden, A. Niyazbaeva, E. Akkazin
The effect of method preparation on the activity of Fe2O3-NiO/γ-Al2O3 catalyst was investigated in process decomposition of methane. Fe2O3-NiO/γ-Al2O3 catalyst was prepared by impregnation and solution combustion methods. The samples were characterized by X-ray phase analysis (XRD), temperature-programmed hydrogen reduction (TPR-H2), BET and Raman spectroscopy. It has been shown that the method of preparation plays an important role in regulating the textural and morphological properties of catalysts and provides a difference in their catalytic activity. The synthesis of the Fe2O3-NiO/γ-Al2O3 catalyst by the solution combustion method, in comparison with the capillary impregnation method, leads to the formation of a large amount of FeNi and FeAl2O4 solid solutions, which ensured good catalytic activity at high temperatures. The Fe2O3-NiO/γ-Al2O3 catalyst synthesized by the solution combustion method demonstrated good activity with a hydrogen yield of 52% within 150 min of the reaction without any deactivation. According to the results of Raman spectroscopy, graphene-like carbon was obtained on the surface of the catalysts. On the catalyst of Fe2O3-NiO/γ-Al2O3 (СI) synthesized by capillary impregnation, 4‒5 layer graphene on Fe2O3-NiO/γ-Al2O3 (SC)-6-7 layer graphene is formed.
研究了不同制备方法对甲烷热解过程中Fe2O3-NiO/γ-Al2O3催化剂活性的影响。采用浸渍法和溶液燃烧法制备了Fe2O3-NiO/γ-Al2O3催化剂。采用x射线相分析(XRD)、程序升温氢还原(TPR-H2)、BET和拉曼光谱对样品进行了表征。研究表明,制备方法对催化剂的结构和形态特性起着重要的调节作用,并对催化剂的催化活性产生影响。与毛细管浸渍法制备Fe2O3-NiO/γ-Al2O3催化剂相比,采用溶液燃烧法制备Fe2O3-NiO/γ-Al2O3催化剂,可生成大量FeNi和FeAl2O4固溶体,保证了催化剂在高温下的良好催化活性。溶液燃烧法合成的Fe2O3-NiO/γ-Al2O3催化剂具有良好的活性,反应150 min内的产氢率达到52%,且无失活现象。根据拉曼光谱结果,在催化剂表面得到了类石墨烯碳。在毛细管浸渍法合成的Fe2O3-NiO/γ-Al2O3 (СI)催化剂上,Fe2O3-NiO/γ-Al2O3 (SC)-6-7层石墨烯上形成了4-5层石墨烯。
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引用次数: 0
Evaluation of the Possibility to Use Coalbed Methane to Produce Methanol Both by Direct Partial Oxidation and From Synthesis Gas 煤层气直接部分氧化和合成气制甲醇的可能性评价
IF 0.5 Q3 Chemistry Pub Date : 2022-07-25 DOI: 10.18321/ectj1328
I. Sedov, V. Arutyunov, M. Tsvetkov, D. Podlesniy, M. Salganskaya, A. Zaichenko, Y. Tsvetkova, A. V. Nikitin, A. Ozerskii, I. G. Fokin, E. Salgansky
The possibility of using coalbed methane to produce methanol is assessed. Methanol can be obtained from methane both by direct partial oxidation and from synthesis gas formed through the oxidative conversion of methane. Thermodynamic analysis of coalbed methane conversion was carried out to determine the conditions for obtaining synthesis gas with the ratio [H2]/[CO] = 2, which is optimal for methanol production. The system consisting of methane, nitrogen, and oxygen, with different contents of oxygen and water vapor, was considered. The fuel-air equivalence ratio varied in the range from 2 to 4. The optimal conditions for obtaining synthesis gas for the production of methanol is the use of a mixture with an equivalence ratio of at least 4. It has also been shown that the addition of water vapor leads to an increase in the [H2]/[CO] ratio. Direct gas-phase oxidation of methane to methanol opens up the possibility of complex use of coal mining waste, including not only coalbed methane but also a large amount of coal waste accumulated during coal mining and beneficiation.
对利用煤层气生产甲醇的可能性进行了评价。甲醇既可以由甲烷直接部分氧化制得,也可以由甲烷氧化转化形成的合成气制得。通过对煤层气转化过程的热力学分析,确定了[H2]/[CO] = 2的合成气制备甲醇的最佳条件。考虑了甲烷、氮和氧组成的体系,其中氧和水蒸气的含量不同。燃料-空气当量比在2 ~ 4之间变化。获得用于生产甲醇的合成气的最佳条件是使用当量比至少为4的混合物。结果表明,水蒸气的加入使[H2]/[CO]比值增大。甲烷直接气相氧化制甲醇开辟了复杂利用煤矿废弃物的可能性,不仅包括煤层气,还包括在煤炭开采和选矿过程中积累的大量煤矸石。
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引用次数: 1
Key Peculiarities of the Pyrolysis Behavior of Different Rank Coals, and Characterization of the Pyrolysis Products 不同煤阶煤热解行为的关键特征和热解产物的表征
IF 0.5 Q3 Chemistry Pub Date : 2022-07-25 DOI: 10.18321/ectj1326
P. N. Kuznetsov, O. Fetisova, L. Kuznetsova, X. Fan, B. Avid, B. Purevsuren
The chemical composition, structural and plastometric properties of typical different-ranked coals from Mongolia deposits were studied. The non-isothermal iso-conversion Ozawa-Flynn-Wall method was used to assess kinetic parameters and to differentiate decomposition steps. Key peculiarities of the pyrolysis kinetics of brown and bituminous coals were revealed and discussed in terms of the composition and plastometric properties of coals. Brown coal was shown to undergo three decomposition steps with ever increasing activation energy as temperature increased because of the decomposition of thermally more and more stable molecular fragments. The pyrolysis of bituminous coals occurred in four steps, the activation energy having an extreme mode of temperature dependence. An important new finding was that the temperature range of the second, major pyrolysis step well corresponded to that between the softening and resolidification temperatures according to Gieseler plastometry, so that the decomposition of bituminous coals at the second step proceeded in a fluid-like medium, moreover, with constant activation energy. The yield and composition of the pyrolysis products obtained under isothermal conditions were also characterized depending on coal rank and temperature, and the ways for qualified utiliza tions were offered.
研究了蒙古矿区典型不同等级煤的化学组成、结构和塑性性质。采用非等温等转化Ozawa-Flynn-Wall法评价动力学参数,并区分分解步骤。揭示了褐煤和烟煤热解动力学的关键特点,并从煤的组成和塑性特性方面进行了讨论。褐煤的分解过程分为三个阶段,随着温度的升高,其活化能不断增大,这是由于热稳定性越来越高的分子碎片的分解。烟煤的热解过程分四步进行,活化能呈温度依赖的极端模式。一个重要的新发现是,第二主要热解步骤的温度范围与Gieseler塑性测量的软化温度和再凝固温度之间的温度范围很好地对应,因此烟煤在第二步骤的分解是在流体状介质中进行的,并且具有恒定的活化能。根据煤阶和温度对等温条件下热解产物的产率和组成进行了表征,并提出了合理利用的途径。
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引用次数: 0
Determination of Boron, Lithium and Some Metals in Fly Ash by Laser Ablation ‒ Inductively Coupled Plasma ‒ Optical Emission Spectr ometry 激光烧蚀-电感耦合等离子体-光学发射光谱法测定飞灰中的硼、锂和某些金属
IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2022-07-25 DOI: 10.18321/ectj1324
R. Kolmykov
To avoid potentially harmful wet sample preparation is offered to use laser ablation (LA) ‒ inductively coupled plasma ‒ optical emission spectrometry (ICP-OES) as a method for the elemental analysis of fly ash for boron, lithium, and some metals. For this purpose, synthetic samples were prepared by spiking with dissolved standards. As a result, great stability of calibration curves was achieved. It was found that a particle diameter less than 80 μm in fly ash is enough to have a satisfying homogeneity for successful calibration in the method of standard additions. The average recovery test for reference materials used in the study was 16–77% of the certified values for the elements observed. The low results might be the effect of spiking with calibration samples in the liquid state. This type of analysis requires further investigation. According to the results of elemental analysis, the content of boron and lithium was determined for ZUK-2 and SO-1, which was not previously noticed in other papers.
为了避免潜在的有害湿样品制备,提供了使用激光烧蚀(LA)-电感耦合等离子体-光学发射光谱法(ICP-OES)作为飞灰中硼、锂和一些金属的元素分析方法。为此,通过用溶解的标准品加标来制备合成样品。结果,实现了校准曲线的极大稳定性。研究发现,粉煤灰中小于80μm的颗粒直径足以具有令人满意的均匀性,从而在标准添加方法中成功校准。研究中使用的参考材料的平均回收率测试为观察到的元素认证值的16-77%。低结果可能是在液体状态下用校准样品加标的影响。这种类型的分析需要进一步调查。根据元素分析结果,ZUK-2和SO-1测定了硼和锂的含量,这在其他论文中是没有注意到的。
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引用次数: 0
期刊
Eurasian Chemico-Technological Journal
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