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Investigation of the transformation of organic matter of carbonate deposits of the Semiluksky-Mendymsky horizon under hydrothermal conditions

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Petroleum 2024年第2期10卷 216-223页

作者： S.M.Petrov A.I.Lakhova E.G.Moiseeva A.G.Safiulina institute of Petroleum Chemistry and Nanotechnologies Kazan National Research Technological University institute of Geology and Oil and Gas Technologies Kazan Federal University

The paper presents the results of studies on the transformation of the organic matter of siliceous-clayey carbonate rocks of the Semiluksko-Mendymsky horizon of the Romashkino oil field in a hydrothermal fluid for an hour（with a water-to-rock ratio of 33） at 340℃ and 380℃ and pressu res of 17 and 20 *** a result of hydrothermal treatment,at 340℃ and 17 MPa,based on nitrogen porosimetry and electron microscopy data,transformations of rock-forming minerals in the rock are *** lead to an increase in the volume and average diameter of mesopores in it and the formation of micropores,as well,which improve its filtration *** the same time,the amount of kerogen in the composition of the organic matter decreases and the yield of the petroleum hydrocarbon extract increases,in which,according to the SARA analysis,the content of asphaltenes increases and the content of resins,aromatic and saturated hydrocarbons *** the composition of aroatic hydrocarbons,the proportion of a lkyltri methyl benzenes and dibenzothiophenes increases,phenanthrene homologues appear,and in the composition of saturated hydrocarbons,the amount of iso-structure alkanes decreases relative to the content of linear *** the temperature and pressure of the hydrothermal fluid to 380℃ and 20 MPa increases the degree of kerogen conversion from 12.4% to 23.6%.At the same time,changes occurring in the component composition of petroleum hydrocarbon extracts remains similar to the experiments carried out at 340℃ and 17 MPa;the content of naphthalenes decreases,the content of dibenzothiophenes increases and C11-C17,C19-C22alkyltrimethylbenzenes *** to IR spectroscopy,with increasing temperature and pressure of the hydrothermal fluid the intensity of the absorption bands of the aromatic ring,aliphatic fragments,and oxygen-containing groups increases in resins;the structural-group composition of asphaltenes changes little:aromaticity and the content of condensed

关键词： Carbonate deposits Organic matter Hydrothermal fluid Mobile hydrocarbons

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Illuminating spin-crossover octanuclear metal-organic cages

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Science China chemistry 2024年第4期67卷 1208-1215页

作者： Zhi-Kun Liu Alyona A.Starikova Yu-Xia Li Ke Sun Meng Yu Zi-Shuo Yao Jun Tao Key Laboratory of Cluster Science of Ministry of Education School of Chemistry and Chemical EngineeringLiangxiang CampusBeijing Institute of TechnologyBeijing 102488China institute of Physical and Organic chemistry Southern Federal UniversityRostov-on-Don 344090Russia

Spin-crossover(SCO)materials that reversibly switch between high-and low-spin states have potential for the storage of spin state-relative information,and have gained much attention incorporating secondary physical properties,such as fluorescence and magneto-optical *** this study,we synthesized three octanuclear metal-organic cages(MOCs)using tetraphenylethylene-based luminophores,aldehydes,and Fe^(Ⅱ)salts,by subcomponent self-assembly approach,namely[Fe1]-[Fe3].By controlling the ligand-field strength and guest encapsulation,we finely tuned their SCO *** them,MOC[Fe2]displayed nearly complete SCO behavior in the solid state,which is rare for high-nuclearity *** also demonstrated the coupling of SCO with fluorescence emission in these MOCs by using isostructural Zn^(Ⅱ)complexes([Zn1]-[Zn3])as control experiments,for the first *** calculations revealed the energy-transfer mechanism between fluorophores and SCOactive centers,which emphasizes the significant contribution of d-d transitions in the interplay between the occurrence of SCO and fluorescence emission.

关键词： metal-organic cages spin crossover fluorescence switching materials DFT calculation

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Surface reconstruction and structural transformation of twodimensional Ni-Fe MOFs for oxygen evolution in seawater media

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Nano Research 2024年第4期17卷 2429-2437页

作者： Liyuan Xiao Xue Bai Jingyi Han Tianmi Tang Siyu Chen Hui Qi Changmin Hou Fuquan Bai Zhenlu Wang Jingqi Guan institute of Physical chemistry College of ChemistryJilin UniversityChangchun 130021China The Second Hospital of Jilin university Changchun 130021China State Key Laboratory of Inorganic Synthesis and Preparative chemistry College of ChemistryJilin UniversityChangchun 130012China Laboratory of Theoretical and Computational chemistry Institute of Theoretical ChemistryCollege of ChemistryChangchun 130023China

As a four-electron transfer reaction,oxygen evolution reaction(OER)is limited by large overpotential and slow ***,we in-situ synthesized two-dimensional(2D)Ni-Fe metal-organic framework nanosheets on nickel foam(NixFe-TPA/NF,TPA=terephthalic acid)for oxygen evolution in alkaline and alkaline seawater *** 1 M KOH,Ni3Fe-TPA/NF shows a low overpotential(η10)of 189 mV at 10 mA·cm^(-2) and an ultra-low overpotential of only 260 mV at 500 mA·cm^(-2).In alkaline seawater,Ni3Fe-TPA/NF still provides impressive OER performance,with anη10 of 265 ***-situ Raman characterization results show that the phase transition occurs during the OER,and Ni3FeOOH with more oxygen vacancies is in-situ formed,reducing the OER energy *** functional theory(DFT)reveals that the synergy between Ni and Fe reduces the energy barrier and accelerates the rate-determining *** addition,the ultra-thin 2D sheet structure and the close combination of Ni3FeOOH and highly conductive NF support ensure the high catalytic OER ***,the surface reconstruction and structural modification strategy can be used to design and prepare high-performance OER electrocatalysts for energy-related applications.

关键词： density functional theory(DFT)calculation Ni3FeOOH oxygen evolution reaction seawater electrolysis surface reconstruction

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Structural correlation and chemistry of molten NaF-ScF_(3) with dissolved metal aluminium:TG/DTA,XRD,NMR and molecular dynamics simulations

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Rare Metals 2024年第7期43卷 3356-3369页

作者： Aydar Rakhmatullin Frantisek simko Didier Zanghi Zuzana Netriová Ilya BPolovov Ayrat Dimiev Konstantin V.Maksimtsev Catherine Bessada Michal Korenko Conditions Extrêmes et Materiaux:Haute Température et Irradiation CEMHTIUPR 3079-CNRS Univ Orleans45071 OrleansFrance Department of Molten Systems Institute of Inorganic ChemistrySlovak Academy of Sciencess84536BratislavaSlovakia Centre of Excellence for Advanced Materials Application-CEMEA Slovak Academy of Sciences84511Bratislava.Slovakia Department of Rare Metals and Nanomaterials Institute of Physics and TechnologyUral Federal UniversityUral Federal University620002 EkaterinburgRussia Alexander Butlerov institute of chemistry Kazan Federal University420008KazanRussia

For the first time,the mechanism of metal aluminum dissolution in NaF-ScF_(3) eutectic melts and the chemical interaction between the constituents of this mixture have been thoroughly studied by a combination of differential thermal analysis(DTA),high temperature and solid-state nuclear magnetic resonance(NMR),and X-ray diffraction(XRD) coupled with the molecular dynamic *** formation of an insoluble Al_(3)Sc alloy in molten(NaF-ScF_(3))_(eut)system was proven,and the chemical mechanism of this aluminothermic Al_(3)Sc alloy production was *** ex situ examinations bring to light the formation of NaScF_4 and solid solution of Na_(3)(Al,Sc)F_(6) in cooled *** molecular dynamics calculations of the bath allow us to construct the structural model and to predict viscosity,density and electrical conductivity of the reagent melt to help to optimize the conditions of the alloy synthesis.

关键词： Scandium Alloy Molten salts NMR Molecular dynamics

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Longitudinal dependence of the forecast accuracy of the ionospheric total electron content in the equatorial zone

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Geodesy and Geodynamics 2024年第5期15卷 528-541页

作者： Artem Kharakhashyan Olga Maltseva institute for Physics Southern Federal University

The longitudinal dependence of the behavior of ionospheric parameters has been the subject of a number of works where significant variations are discovered. This also applies to the prediction of the ionospheric total electron content(TEC), which neural network methods have recently been widely ***, the results are mainly presented for a limited set of meridians. This paper examines the longitudinal dependence of the TEC forecast accuracy in the equatorial zone. In this case, the methods are used that provided the best accuracy on three meridians: European(30°E), Southeastern(110°E) and American(75°W). Results for the stations considered are analyzed as a function of longitude using the Jet Propulsion Laboratory Global Ionosphere Map(JPL GIM) for 2015. These results are for 2 h ahead and 24 h ahead forecast. It was found that in this case, based on the metric values, three groups of architectures can be distinguished. The first group included long short-term memory(LSTM), gated recurrent unit(GRU), and temporal convolutional networks(TCN) models as a part of unidirectional deep learning models; the second group is based on the recurrent models from the first group, which were supplemented with a bidirectional algorithm, increasing the TEC forecasting accuracy by 2-3 times. The third group, which includes the bidirectional TCN architecture(BiTCN), provided the highest accuracy. For this architecture, according to data obtained for 9 equatorial stations, practical independence of the TEC prediction accuracy from longitude was observed under the following metrics(Mean Absolute Error MAE, Root Mean Square Error RMSE, Mean Absolute Percentage Error MAPE): MAE(2 h) is 0.2 TECU approximately; MAE(24 h) is 0.4 TECU approximately; RMSE(2 h) is less than 0.5 TECU except Niue station(RMSE(2 h) is 1 TECU approximately); RMSE(24 h) is in the range of 1.0-1.7 TECU; MAPE(2 h) < 1% except Darwin station, MAPE(24 h) < 2%. This result was confirmed by data from additional 5

关键词： Ionosphere Total electron content Forecasting BiGRU BiLSTM BiTCN Temporal convolution

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Uncovering the dominant contribution of intermediate volatility compounds in secondary organic aerosol formation from biomass-burning emissions

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National Science Review 2024年第3期11卷 150-158页

作者： Kun Li Jun Zhang David M.Bell Tiantian Wang Houssni Lamkaddam Tianqu Cui Lu Qi Mihnea Surdu Dongyu Wang Lin Du Imad El Haddad Jay G.Slowik Andre S.H.Prevot Environment Research institute Shandong University Laboratory of Atmospheric chemistry Paul Scherrer Institute

Organic vapors from biomass burning are a major source of secondary organic aerosols(SOAs). Previous smog chamber studies found that the SOA contributors in biomass-burning emissions are mainly volatile organic compounds(VOCs). While intermediate volatility organic compounds(IVOCs) are efficient SOA precursors and contribute a considerable fraction of biomass-burning emissions, their contribution to SOA formation has not been directly observed. Here, by deploying a newly-developed oxidation flow reactor to study SOA formation from wood burning, we find that IVOCs can contribute ～70% of the formed SOA, i.e.>2 times more than VOCs. This previously missing SOA fraction is interpreted to be due to the high wall losses of semi-volatile oxidation products of IVOCs in smog chambers. The finding in this study reveals that SOA production from biomass burning is much higher than previously thought, and highlights the urgent need for more research on the IVOCs from biomass burning and potentially other emission sources.

关键词： atmospheric chemistry biomass burning secondary organic aerosol intermediate volatility organic compounds

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Advancements in synthetic and electrocatalytic exploitation of guest-host intercalated 2D materials

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Progress in Natural Science:Materials International 2024年第3期34卷 454-469页

作者： Qian Yang Kun Wang Meiling Zhang Feihong Du Jiayang Li Chen Zheng Jinyang Li School of chemistry Southwest Jiaotong University Yibin institute of Southwest Jiaotong university

The emergence and development of layered materials have shown great promise for many applications, especially in recent years, the effective modulation of the physicochemical properties of layered materials by intercalation chemistry has led to great potential in material design. In this paper, we review the reaction mechanisms of different guest species(metal atoms/ions, organic molecules/ions, inorganic molecules and inorganic ions)intercalated into the host layered materials as well as the recent progress. It is also reviewed that layered intercalated materials with controllable structure and tunable physicochemical properties can be prepared through the occurrence of interactions between different subjects and guests. The specific applications of intercalation chemistry in the field of electrocatalysis, such as the hydrogen evolution reaction, oxygen evolution reaction, oxygen reduction reaction and other electrocatalytic reactions, are then discussed, with emphasis on the mechanism of the improved catalytic activity and stability of the layered materials after guest intercalation.

关键词： Electrocatalysis Guest species Intercalation chemistry Layered materials

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Effect of Ta_(2)O_(5)nanoparticles on bioactivity,composition,structure,in vitro and in vivo behavior of PEO coatings on Mg-alloy

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Journal of Magnesium and Alloys 2024年第6期12卷 2360-2379页

作者： D.V.Mashtalyar I.M.Imshinetskiy V.V.Kashepa K.V.Nadaraia M.A.Piatkova A.I.Pleshkova K.A.Fomenko A.Yu.Ustinov S.L.Sinebryukhov S.V.Gnedenkov institute of chemistry Far Eastern BranchRussian Academy of SciencesVladivostok690022Russia Far Eastern federal university Vladivostok690950Russia Regional Clinical Dermatovenerological Dispensary Vladivostok690033Russia

The present study investigates the physical and chemical characteristics,behavior in vitro and in vivo,and biocompatibility of coatings containing Ta_(2)O_(5),which are obtained by plasma electrolytic oxidation(PEO)on MA8 magnesium *** obtained coatings demonstrate in vivo biocompatibility and in vitro *** to the base PEO coating,the layers containing Ta_(2)O_(5)facilitate the development of apatite in simulated body fluid,suggesting that the inclusion of nanoparticles improves bioactivity of the *** was found that incorporation of Ta_(2)O_(5)nanoparticles increases roughness and porosity of the formed layers by increasing particle concentration in electrolytes for the PEO process contributing to sufficient soft tissue ingrowth in *** on in vivo studies,these coatings also provide favorable tissue response and minimal inflammatory reaction in comparison with the bare magnesium alloy due to protection of living tissues from deleterious corrosion events of magnesium implant such as local alkalization and intense hydrogen *** results obtained in the present study concluded biocompatibility,tissue integration of the PEO coatings containing Ta_(2)O_(5)nanoparticles making them a promising protective layer for biodegradable magnesium implants.

关键词： Plasma electrolytic oxidation Bioactive coatings Tantalum pentoxide Simulated body fluid(SBF) Apatite formation Histology

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Evolution exploration and structure prediction of Keggin-type group IVB metal-oxo clusters

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Chinese Chemical Letters 2024年第5期35卷 487-492页

作者： Run-Han Li Tian-Yi Dang Wei Guan Jiang Liu Ya-Qian Lan Zhong-Min Su School of chemistry South China Normal UniversityGuangzhou 510006China institute of Functional Material chemistry Faculty of ChemistryNortheast Normal UniversityChangchun 130024China institute of Theoretical chemistry Jilin UniversityChangchun 130023China

The fascinating chemical structure and broad application prospect of Keggin-type polyoxometalates(POMs)have attracted many chemists to explore and discover *** the traditional Keggin,larger metal atomic radius,higher metal coordinated numbers,lower metal valence states and other features allow the group IVB metal-based Keggin(IVB-Keggin)more space and unknown in terms of structure and ***,density functional theory(DFT)calculations were performed to explore the influences including cores,shells,caps,and terminal ligands,et *** IVB-Keggin,and analyze the possibility of novel structure *** the perspective of multi-layer onion-like clusters,molecular energy level,host-guest interaction energy,surface charge and covalent bond polarity can be further adjusted to achieve the oriented design of functional *** insights are expected to provide theoretical support for experimental synthesis,opening a new perspective to understand the growth of Keggin.

关键词： Keggin Metal-oxo clusters Group IVB Onion pattern DFT

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Ink-structing the future of vascular tissue engineering:a review of the physiological bioink design

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Bio-Design and Manufacturing 2024年第2期7卷 181-205页

作者： Judith Synofzik Sebastian Heene Rebecca Jonczyk Cornelia Blume institute for Technical chemistry Leibniz University Hannover30167 HannoverGermany

Three-dimensional(3D)printing and bioprinting have come into view for a plannable and standardizable generation of implantable tissue-engineered constructs that can substitute native tissues and *** tissue-engineered structures are intended to integrate with the patient’s *** tissue engineering(TE)is relevant in TE because it supports the sustained oxygenization and nutrition of all tissue-engineered *** have a specific role,representingthenecessarymedium for printability and vascular cell *** review aims to understand the requirements for the design of vascular ***,an in-depth analysis of vascular cell interaction with their native environment must be gained.A physiological bioink suitable for a tissue-engineered vascular graft(TEVG)must not only ensure good printability but also induce cells to behave like in a native vascular vessel,including self-regenerative and growth *** review describes the general structure of vascular walls with wall-speciﬁc cell and extracellular matrix(ECM)components and biomechanical properties and ***,the physiological role of vascular ECM components for their interaction with vascular cells and the mode of interaction is *** currently available or imaginable bioinks are described from physiological matrix proteins to nonphysiologically occurring but natural chemical compounds useful for vascular *** physiological performance of these bioinks is evaluated with regard to biomechanical properties postprinting,with a view to current animal studies of 3D printed vascular ***,the main challenges for further bioink development,suitable bioink components to create a self-assembly bioink concept,and future bioprinting strategies are *** concepts are discussed in terms of their suitability to be part of a TEVG with a high potential for later clinical use.

关键词： Vascular wall histology Vascular cells Microenvironment Extracellular matrix Cell–matrix interaction Bioink Printability

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