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Local atomic structure evolution of liquid gadolinium and yttrium during solidification:An ab initio study

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Journal of Rare Earths 2023年第8期41卷 1265-1271,I0006页

作者： Qinghe Zheng Tao Hu Sébastien Le Roux Musen Li Chaoyue Chen Jianbo Yu Jiang Wang Wei Ren Zhongming Ren State Key Laboratory of Advanced Special Steels School of Materials Science and EngineeringDepartment of PhysicsInternational Center of Quantum and Molecular StructuresShanghai UniversityShanghai200444China university of strasbourg Institut de Physique et Chimie des Matériaux de StrasbourgCNRSUMR 750423 rue du LoessStrasbourgF-67034France

Local atomic structure evolution of pure gadolinium(Gd)and yttrium(Y)during solidification was investigated by using ab initio molecular dynamics(AIMD)simulation.The calculated results indicate that the local short-range order(SRO)in liquid Gd and Y is similar to some transitional metals with an asymmetric shape of the second peak in static structure factors.Moreover,the formation of icosahedral local motifs as a function of temperature decreases the diffusivity,which explains the connection between structure evolution and dynamic properties.In examining the topological structures of both systems,we demonstrate that small atomic displacement leads to two different types of topological sixfold rings in liquid and solid states.All analyses yield a systematic study about rare earth metals Gd and Y at the atomic level.

关键词： Atomic structure evolution Rare earth Ab initio molecular dynamics Solidification

Electronic Absorption Spectroscopy of H2X （X=O, Te, Po）： Theoretical Treatment of Spin-Orbit Effects

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Chinese Journal of Chemical Physics 2009年第2期22卷 171-177页

作者： Chérif A. A. Ndoye Chantal Daniel Laboratoire de Chimie Quantique Institut de Chimie UMR 7177 CNRS-Université de Strasbourg 4 Rue Blaise Pascal 67000 Strasbourg France

H 2 X (X = O， Te， Po ) 借助于纺纱轨道配置相互作用(EPCISO ) 被调查并且限制了活跃空间状态相互作用(SO-RASSI ) 。转变精力到低汗衫和 H 2 O， SO 相互作用在是零，把井与试验性的数据以及到另外的理论价值作比较。理论电子吸收... 详细信息

H 2 X (X = O， Te， Po ) 借助于纺纱轨道配置相互作用(EPCISO ) 被调查并且限制了活跃空间状态相互作用(SO-RASSI ) 。转变精力到低汗衫和 H 2 O， SO 相互作用在是零，把井与试验性的数据以及到另外的理论价值作比较。理论电子吸收光谱被三允许的转变 A 1 B 1( 2p x (O)→σ* g /3s(O)), B 1 1(σ g →σ* g /3s(O))和 A 1 B 2(σ g →σ*在 7.68 点计算的 u )， 9.94 ，并且 11.72 eV 分别地。 H 2 X ( X = Te ， Po )与 A 一起被转移到红 1 B 1( np x (X)→σ*在 5.06 eV 计算的 g )状态( H 2 Te )并且 4.40 eV ( H 2 Po )并且 A 1 B 2(σ g →σ*在 7.89 eV 计算的 u )状态( H 2 Te )并且 7.77 eV ( H 2 Po )。最大的那么切开的数量到 0.34 eV 并且被作出对有利的裁决最低 3 H 21> Po。在 H 2 SO 完成的 Te 与 0.04 eV 的最大的切开为仍然是可以忽略的最低 3 B 2 。二个方法导致可比较的结果但是 EPCISO 途径强烈取决于引用波浪函数。

关键词：自旋轨道激发态电子光谱波函数

Plasma transthyretin is a nutritional biomarker in human morbidities

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Frontiers of Medicine 2022年第4期16卷 540-550页

作者： Yves Ingenbleek Faculty of Pharmacy Laboratory of NutritionUniversity of StrasbourgRoute du RhinIllkirch–Graffenstaden F-67401(Strasbourg)France

Transthyretin(TTR)is a small liver-secreted plasma protein that shows close correlations with changes in lean body mass(LBM)during the entire human lifespan and agglomerates the bulk of nitrogen(N)-containing substrates,hence constituting the cornerstone of body building.Amino acids(AAs)dietary restriction causes inhibition of TTR production and impairs the accretion of LBM reserves.Inflammatory disorders result in cytokine-induced abrogation of TTR synthesis and urinary leakage of nitrogenous catabolites.Taken together,the data indicate that malnutrition and inflammation may similarly suppress the production of TTR through distinct and unrelated pathophysiological mechanisms while operating in concert to downsize LBM stores.The hepatic synthesis of TTR integrates both machineries,acting as a marker of reduced LBM resources still available for defense and repair processes.TTR operates as a universal surrogate analyte that allows for the grading of residual LBM capacity to reflect disease burden.Measurement of TTR is a simple,rapid,and inexpensive micromethod that may be reproduced on a daily basis,hence ideally suited for the follow-up of the most intricated clinical situations and as a reliable predictor of any morbidity outcome.

关键词： lean body mass nutritional status transthyretin malnutrition inflammation amyloidosis

Accelerating water dissociation at carbon supported nanoscale Ni/NiO heterojunction electrocatalysts for high-efficiency alkaline hydrogen evolution

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Nano Research 2023年第4期16卷 4742-4750页

作者： Cong Li Jiang-Yan Xue Wei Zhang Fei-Long Li Hongwei Gu Pierre Braunstein Jian-Ping Lang College of Chemistry Chemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China School of Chemistry and Materials Engineering Changshu Institute of TechnologyChangshu 215500China universitéde strasbourg-CNRS Institut de Chimie(UMR 7177 CNRS)4 rue Blaise Pascal-CS 90032Strasbourg 67081France

The synergistic catalysis of heterojunction electrocatalysts for the multi-step process in hydrogen evolution reaction(HER)is a promising approach to enhance the kinetics of alkaline HER.Herein,we proposed a strategy to form nanoscale Ni/NiO heterojunction porous graphitic carbon composites(Ni/NiO-PGC)by reduction-pyrolysis of the preformed Ni-metal-organic framework(MOF)under H2/N2 atmosphere.Benefiting from low electron transfer resistance,increased number of active sites,and unique hierarchical micro-mesoporous structure,the optimized Ni/NiO-PGC_(10-1-400)exhibited excellent electrocatalytic performance and robust stability for alkaline HER(η10=30 mV,65 h).density functional theory(DFT)studies revealed that the redistribution of electrons at the Ni/NiO interface enables the NiO phase to easily initiate the dissociation of alkaline H_(2)O,and shifts down the d-band center of Ni and optimizes the H*adsorption-desorption process of Ni,thereby leading to extremely high HER activity.This work contributes to a further understanding of the synergistic promotion of the multi-step HER processes by heterojunction electrocatalysts.

关键词： water dissociation Ni/NiO heterojunction metal-organic frameworks(MOFs)derivatives hydrogen evolution reaction reduction pyrolysis

3D printing of optical materials by processes based on photopolymerization:materials,technologies,and recent advances

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Photonics Research 2022年第6期10卷 1344-1360页

作者： EMMA GEISLER MAXIME LECOMPèRE OLIVIER SOPPERA universitéde Haute-Alsace CNRSIS2M UMR 7361F-68100 MulhouseFrance universitéde strasbourg F-67000 StrasbourgFrance Essilor International 94000 CréteilFrance

3D printing technologies have expanded beyond the research laboratories where they were used solely for prototyping and have become widely used in several industries.The production of custom 3D objects has significant potential in optical applications.However,this necessitates extremely specific material properties,such as transparency,homogeneity,birefringence,and surface finish.Currently,the majority of optical objects are manufactured using plastics.Moreover,the 3D printing processes using polymers to produce optical objects have significant advantages,such as limited wastage,short manufacturing time,and easy customization.However,despite extensive efforts,no technology has achieved the production of objects perfectly suited for optical applications.The objective of this review is to summarize recent advances in the field of 3D printing for optics,with an emphasis on specific developments for dedicated applications,and to explore new candidate processes.

关键词： printing expanded transparency

Promotion effects of alkali metals on iron molybdate catalysts for CO_(2)catalytic hydrogenation

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Journal of Energy Chemistry 2023年第10期85卷 291-300,I0009页

作者： Yong Zhou Aliou Sadia Traore deizi V.Peron Alan J.Barrios Sergei A.Chernyak Massimo Corda Olga V.Safonova Achim Iulian Dugulan Ovidiu Ersen Mirella Virginie Vitaly V.Ordomsky Andrei Y.Khodakov university of Lille CNRSCentrale LilleUniversity of ArtoisUMR 8181-UCCS-Unitéde Catalyse et Chimie du SolideLille F-59000France IPCMS UMR 7504 CNRSUniversitéde Strasbourg23 rue du LoessBP 43Cedex 267034 StrasbourgFrance PSI CH-5232 VilligenSwitzerland Fundamental Aspects of Materials and Energy Group Delft University of TechnologyMekelweg 15Delft 2629 JBNetherlands

CO_(2)hydrogenation is an attractive way to store and utilize carbon dioxide generated by industrial processes,as well as to produce valuable chemicals from renewable and abundant resources.Iron catalysts are commonly used for the hydrogenation of carbon oxides to hydrocarbons.Iron-molybdenum catalysts have found numerous applications in catalysis,but have been never evaluated in the CO_(2)hydrogenation.In this work,the structural properties of iron-molybdenum catalysts without and with a promoting alkali metal(Li,Na,K,Rb,or Cs)were characterized using X-ray diffraction,hydrogen temperatureprogrammed reduction,CO_(2)temperature-programmed desorption,in-situ^(57)Fe Mossbauer spectroscopy and operando X-ray adsorption spectroscopy.Their catalytic performance was evaluated in the CO_(2)hydrogenation.During the reaction conditions,the catalysts undergo the formation of an iron(Ⅱ)molybdate structure,accompanied by a partial reduction of molybdenum and carbidization of iron.The rate of CO_(2)conversion and product selectivity strongly depend on the promoting alkali metals,and electronegativity was identified as an important factor affecting the catalytic performance.Higher CO_(2)conversion rates were observed with the promoters having higher electronegativity,while low electronegativity of alkali metals favors higher light olefin selectivity.

关键词： CO_(2)utilization Iron molybdate catalysts Promotion Alkali metals Light olefins In-situ characterization

Politics and banking:A survey of the recent literature

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Economic and Political Studies 2022年第3期10卷 342-352页

作者： Laurent Wei EM strasbourg Business School University of StrasbourgStrasbourgFrance

This survey aims at briefly summarising key findings of the recent literature dealing with politics and banking.The interplay between banks and politics has received increasing interest in recent years following Dinc(2005)on the influence of elections on bank lending.It focusses on two questions:the influence of elections on bank behaviour,and the interconnections between democracy and banking.Two key findings emerge from the litera-ture.First,elections exert an influence on the banking industry.They affect bank lending and bank failures,with electoral cycles leading to economic costs.Second,democracy has a beneficial impact on the credit conditions of firms.This work provides a roadmap for future research to investigate the political interfer-ence in private banks’behaviour and in developed countries.

关键词： Elections political regime banking bank failures lending

Carbon nanotubes decorated α-Al_2O_3 containing cobalt nanoparticles for Fischer-Tropsch reaction

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Journal of Energy Chemistry 2013年第2期22卷 279-289页

作者： Yuefeng Liu Thierry Dintzer Ovidiu Ersen Cuong Pham-Huu Laboratoire des Matriaux Surfaces et Procds pour la Catalyse (LMSPC) UMR 7515 CNRS-Universit de Strasbourg (UdS) 25 rue Becquerel 67087 Strasbourg Cedex 08 France Institut de Physique et Chimie des Matriaux de strasbourg (IPCMS) UMR 7504 CNRS-Universit de Strasbourg (UdS) 23 rue du Loess 67037 Strasbourg Cedex 02 France

A new hierarchical composite consisted of multi-walled carbon nanotubes （CNTs） layer anchored on macroscopic a-A1203 host matrix was synthesized and used as support for Fischer-Tropsch synthesis （FTS）. The composite constituted by a thin shell of a homogeneous, highly entan-gled and structure-opened carbon nanotubes network and it exhibited a relatively high and fully accessible specific surface area of 76 m2.g-1, compared with that of 5 m2.g-1 of the original a-A1203support. The metal-support interaction between carbon nanotubes surface and cobalt precursor and high effective surface area led to a relatively high dispersion of cobalt nanoparticles. This hierarchically supported cobalt catalyst exhibited a high FTS activity along with an extremely high selectivity towards liquid hydrocarbons compared with the cobalt-based catalyst supported on pristine a-A1203 or on CNTs carriers. This improvement can attribute to the high accessibility of composite surface area com- paring with the macroscopic host structure alone or to the bulk CNTs where the nanoscopic dimension induced a dense packing with low mass transfer which favoured the problem of reactants competitive diffusion towards the cobalt active site. In addition, intrinsic thermal conductivity of decorated CNTs could help the heat dissipating throughout the catalyst body, thus avoiding the formation of local hot spots which appeared in high CO conversion under pure syngas feed in FTS reaction. Cobalt supported on CNTs decorated a-A1203 catalyst also exhibited satisfied high stability during more than 200 h on stream under relatively severe conditions compared with other catalysts reported in the literature. Finally, the macroscopic shape of such composite easily rendered its usage as catalyst support in a fixed-bed configuration without facing problems of transport and pressure drop as encountered with the bulk CNTs.

关键词： carbon nanotubes Fischer-Tropsch synthesis a-A1203 hierarchical support cobalt nanoparticles

Biobased polyurethanes for biomedical applications

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Bioactive Materials 2021年第4期6卷 1083-1106页

作者： Sophie Wendels Luc Av´erous BioTeam/ICPEES-ECPM UMR CNRS 7515Universit´e de Strasbourg25 Rue Becquerel67087Strasbourg Cedex 2France

Polyurethanes(PUs)are a major family of polymers displaying a wide spectrum of physico-chemical,mechanical and structural properties for a large range of fields.They have shown suitable for biomedical applications and are used in this domain since decades.The current variety of biomass available has extended the diversity of starting materials for the elaboration of new biobased macromolecular architectures,allowing the development of biobased PUs with advanced properties such as controlled biotic and abiotic degradation.In this frame,new tunable biomedical devices have been successfully designed.PU structures with precise tissue biomimicking can be obtained and are adequate for adhesion,proliferation and differentiation of many cell’s types.Moreover,new smart shape-memory PUs with adjustable shape-recovery properties have demonstrated promising results for biomedical applications such as wound healing.The fossil-based starting materials substitution for biomedical implants is slowly improving,nonetheless better renewable contents need to be achieved for most PUs to obtain biobased certifications.After a presentation of some PU generalities and an understanding of a biomaterial structure-biocompatibility relationship,recent developments of biobased PUs for non-implantable devices as well as short-and long-term implants are described in detail in this review and compared to more conventional PU structures.

关键词： Polyurethanes Biobased Biomedical Bioactive Tissue engineering Biocompatibility Scaffold