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Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives

Chemistry – A European Journal 2018年第43期24卷

作者： Alessandro Genoni Lukas Bučinský Nicolas Claiser Julia Contreras-García Birger Dittrich Paulina M. Dominiak Enrique Espinosa Carlo Gatti Paolo Giannozzi Jean-Michel Gillet Dylan Jayatilaka Piero Macchi Anders Ø. Madsen Lou Massa Chérif F. Matta Kenneth M. Merz Jr. Philip N. H. Nakashima Holger Ott Ulf Ryde Karlheinz Schwarz Marek Sierka Simon Grabowsky Université de Lorraine CNRS Laboratoire LPCT 1 Boulevard Arago F-57078 Metz France Institute of Physical Chemistry and Chemical Physics Slovak University of Technology FCHPT SUT Radlinského 9 SK-812 37 Bratislava Slovakia Université de Lorraine CNRS Laboratoire CRM2 Boulevard des Aiguillettes BP 70239 F-54506 Vandoeuvre-lès-Nancy France Sorbonne Universités UPMC Université Paris 06 CNRS Laboratoire de Chimie Théorique (LCT) 4 Place Jussieu F-75252 Paris Cedex 05 France Anorganische und Strukturchemie II Heinrich-Heine-Universität Düsseldorf Universitätsstraße 1 40225 Düsseldorf Germany Biological and Chemical Research Centre Department of Chemistry University of Warsaw ul. Żwirki i Wigury 101 02-089 Warszawa Poland CNR-ISTM Istituto di Scienze e Tecnologie Molecolari via Golgi 19 Milano I-20133 Italy Istituto Lombardo Accademia di Scienze e Lettere via Brera 28 20121 Milano Italy Department of Mathematics Computer Science and Physics University of Udine Via delle Scienze 208 I-33100 Udine Italy Structure Properties and Modeling of Solids Laboratory CentraleSupelec Paris-Saclay University 3 rue Joliot-Curie 91191 Gif-sur-Yvette France School of Molecular Sciences University of Western Australia 35 Stirling Highway Perth WA 6009 Australia Department of Chemistry and Biochemistry University of Bern Freiestrasse 3 CH-3012 Bern Switzerland Department of Pharmacy University of Copenhagen Universitetsparken 2 2100 Copenhagen Denmark Hunter College & the Ph.D. Program of the Graduate Center City University of New York New York USA Department of Chemistry and Physics Mount Saint Vincent University Halifax Nova Scotia B3M 2J6 Canada Department of Chemistry Dalhousie University Halifax Nova Scotia B3H 4J3 Canada Department of Chemistry Saint Mary's University Halifax Nova Scotia B3H 3C3 Canada Département de Chimie Université Laval Québec QC G1V 0A6 Canada Department of Chemistry and Department of Biochemistry and Molecular Biology Michigan Stat

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Local structure determination of substitutional elements in Ca 3Co4-xMxO9 (M = Fe, Cr, Ga) using X-ray absorption spectroscopy

Local structure determination of substitutional elements in ...

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作者： Pinitsoontorn, Supree Prasoetsopha, Natkrita Srepusharawoot, Pornjuk Bootchanont, Atipong Kidkhunthod, Pinit Kamwanna, Teerasak Amornkitbamrung, Vittaya Kurosaki, Ken Yamanaka, Shinsuke Department of Physics Faculty of Science Khon Kaen University Khon Kaen 40002 Thailand Integrated Nanotechnology Research Center Khon Kaen University Khon Kaen 40002 Thailand Materials Science and Nanotechnology Program Faculty of Science Khon Kaen University Khon Kaen 40002 Thailand School of Physics Institute of Science Suranaree University of Technology Nakhon Ratchasima Thailand Nakhon Ratchasima Thailand Graduate School of Engineering Osaka University Suita 565-0871 Japan

Ca3Co4O9 is one of the most promising thermoelectric oxide materials at high temperature. Its structure consists of two misfit layers: the CaO-CoO-CaO rocksalt-type (RS) layer and the CdI 2-type CoO2 layer. In this paper, we reported the synthesis of single phase Ca3Co4-xMxO 9 (where M = Fe, Cr, and Ga). Thermoelectric measurements showed the variation of thermoelectric properties depending on the charge state of the substitutional elements. We showed the direct evidence for the location of the substitutional elements in the system using an X-ray absorption spectroscopy technique. The extended X-ray absorption fine structure spectra were fitted with the models. Also, the X-ray absorption near edge structure spectra were compared with the simulated spectra from the first principle calculation. The data analysis show that for Fe and Cr substitution, the Fe and Cr atoms are more likely to be located in the RS layer rather than in the CoO2 as presumed previously. For the Ga case, Ga atoms accommodate both sites;still the majority stays in the RS layer. This is supported by the calculation of the total energy of the system, which showed that the total energy is lower when the substituted elements were located in the RS layer. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

关键词： Cobalt compounds

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Influence of the Electrodeposited Co-Fe Alloys' Characteristics on their Magnetic Properties

Influence of the Electrodeposited Co-Fe Alloys' Characterist...

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The 2014 International Conference on Advanced materials,Structures and Mechanical engineering(ICAMSME 2014)

作者： Thanakrit Chotibhawaris Tachai Luangvaranunt Pongsakorn Jantaratana Yuttanant Boonyongmaneerat Nanoscience and Technology Interdisciplinary Program Graduate School Chulalongkorn University Metallurgical Engineering Department Faculty of Engineering Chulalongkorn University Department of Physics Faculty of Science Kasetsart University Metallurgy and Materials Science Research Institute (MMRI) Chulalongkorn University

Nanocrystalline CoFe films were fabricated by electrodeposition process for an investigation of the relationship between the alloys' characteristics and their magnetic properties. The study shows that coating thickness promotes softer magnetic properties of the films, and induces changes of film roughness, preferred orientation and domain pattern. The preferred orientation of the μm films（thin films） is（110） plane, whereas that of the μm films（thick films） are（110） and（200） planes. The magnetic domain of the thin films exhibit a stripe-liked pattern, whereas a bubble-liked pattern appears in the thick films. Iron content significantly affects the magnetic properties of the thick films. In this study, the 57.3wt.%Fe thick film has the highest saturation magnetization, and the 80.0wt.%Fe thick film shows the lowest coercivity.

关键词： Electrodeposition plating CoFe film magnetic properties

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A flexible ultrasonic velocity profiler development environment

A flexible ultrasonic velocity profiler development environm...

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IEEE Instrumentation and Measurement Technology Conference

作者： César Yutaka Ofuchi Fabio Rizental Coutinho Raquel dos Santos Rasia Lucia Valeria Ramos de Arruda Flávio Neves Rigoberto Eleazar Melgarejo Morales Graduate School of Electrical Engineering and Computer Science (CPGEI) Federal University of Technology-Paraná (UTFPR) Curitiba Brazil Mechanical & Materials Engineering Postgraduate Program (PPGEM) Federal University of Technology-Paraná (UTFPR) Curitiba Brazil

ISBN: (纸本)9781467363846

Ultrasonic velocity profiler method is now an accepted tool in modern experimental fluid mechanics and fluid engineering. As a relative new technology, different applications and improvements of the technique are being researched over the last years. This paper presents an environment to develop new algorithms to improve the ultrasonic velocity estimation technique. The system uses the LabVIEW modular platform integrated with mathematical script language used in many signal-processing software. The phase-shift algorithm was implemented and tested using the proposed system. The results are validated with standard velocity measurements generated by a rotating cylinder.

关键词： Acoustics Velocity measurement Software Signal processing algorithms Ultrasonic variables measurement Fluids Doppler effect

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Calibrated Langevin-dynamics simulations of intrinsically disordered proteins

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Physical Review E 2014年第4期90卷 042709-042709页

作者： W. Wendell Smith Po-Yi Ho Corey S. O'Hern Department of Physics Yale University New Haven Connecticut 06520-8120 USA Integrated Graduate Program in Physical and Engineering Biology Yale University New Haven Connecticut 06520-8114 USA Department of Mechanical Engineering and Materials Science Yale University New Haven Connecticut 06520-8286 USA Department of Applied Physics Yale University New Haven Connecticut 06520-8267 USA Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA

We perform extensive coarse-grained (CG) Langevin dynamics simulations of intrinsically disordered proteins (IDPs), which possess fluctuating conformational statistics between that for excluded volume random walks and collapsed globules. Our CG model includes repulsive steric, attractive hydrophobic, and electrostatic interactions between residues and is calibrated to a large collection of single-molecule fluorescence resonance energy transfer data on the interresidue separations for 36 pairs of residues in five IDPs: α−, β−, and γ-synuclein, the microtubule-associated protein τ, and prothymosin α. We find that our CG model is able to recapitulate the average interresidue separations regardless of the choice of the hydrophobicity scale, which shows that our calibrated model can robustly capture the conformational dynamics of IDPs. We then employ our model to study the scaling of the radius of gyration with chemical distance in 11 known IDPs. We identify a strong correlation between the distance to the dividing line between folded proteins and IDPs in the mean charge and hydrophobicity space and the scaling exponent of the radius of gyration with chemical distance along the protein.

关键词： LANGEVIN equations SIMULATION methods & models CONFORMATIONAL analysis MICROTUBULE-associated proteins HYDROPHOBIC compounds

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Optical properties of thin VO2-films at the phase transition: Design aspects for a fiber-optic thermometer

Optical properties of thin VO2-films at the phase transition...

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IEEE Instrumentation and Measurement Technology Conference

作者： L. Hermano C. L. A. M. N. Lima L. A. L. Almeida C. L. Ferreira H. Neff Graduate Program in Electrical Engineering - PpgEE Department of Electrical Engineering Universidade Federal de Campina Grande Brazil Universidade Federal de Campina Grande Campina Grande PB BR Universidade Federal do ABC Santo Andre SP BR Department of Materials Science Instituto Militar de Engenharia - IME Brazil

ISBN: (纸本)9781467363846

The pronounced variation of the optical reflectance R of nanometer thin VO 2 films with temperature T at the phase transition recently has triggered interest in the development of compact thermo-optical sensors that utilize optical fiber technology. Its immunity against electromagnetic interference effects makes this approach suited for an optical detection of local areas with increased temperature, i.e. so called hot spots, inside of high power transformers. Optical reflectance of thin VO 2 -films as function of T throughout the hysteretic phase transition is reported in this work. A modified version of the Preisach hysteresis model is utilized, and combined with experimental optical data. Suited VO 2 film thickness values and wavelengths range for optimum sensor operation can be extracted. The achievable temperature range, as confirmed by experimental observations, is consistent with requirements that apply for power transformers of the first group, according to NBR 5416 (ABNT).

关键词： Optical fiber sensors Mathematical model Reflectivity Equations Optical fibers Temperature sensors

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(Invited) Metal-Semiconductor-Metal Photocurrent Chip for Hydrogen Peroxide and Biomolecular Sensing with Chemiluminescence

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ECS Transactions 2014年第16期64卷

作者： Fu-Hsiang Ko Ching-Chang Lin Da-Shiuan Sun Tung-Ming Pan National Chiao Tung University Graduate Program for Nanotechnology Department of Materials Science and Engineering National Chiao Tung University Chang Gung University

Photodetectors are generally the most promising, representative and widely-used type of detectors, and the applications of photodetectors are quite extensively. Photodetectors are made of photosensitive elements which are able to turn the light signal into electrical signal. Owing to the nature of fast responding speed and capability of large volume manufacturing, it provides photodetectors an advantageous future in biomedical sensing territory. This study focuses on fabrication method of the flexible photodetectors and application to biomolecule sensing through luminescence. The photosensitive element is based on silicon wafer which is treated with chemical etching process to achieve pliable characteristic. Then, the metal-semiconductor-metal structural flexible photodetectors are achieved after integrated with simple fabricating processes. The accomplished devices are handled with immobilization steps to fix the target enzyme which is able to catalyze the luminescent reaction. We provide a portable biomolecule sensor with outstanding flexible characteristic and high sensitivity and it exhibits illustrious stable consequence in various situations.

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Invited: Metal-Semiconductor-Metal Photocurrent Chip for Hydrogen Peroxide and Biomolecular Sensing with Chemiluminescence

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ECS Meeting Abstracts 2014年第45期MA2014-02卷

Photodetectors are generally the most promising, representative and widely-used type of detectors, and the applications of photodetectors are quite extensively[1-3]. Basically photodetectors are made of photosensitive elements which are able to turn the light signal into electrical signal. Nowadays, the detecting wavelength region is very broad and can be classified into infrared, visible light and ultraviolet zone; furthermore, the applications of each region are manifold especially in visible light region. Additionally owing to the nature of fast responding speed, it promises photodetectors an advantageous future in biomedical sensing territory[4-5]. This study is focus on fabrication method of the flexible[6-8] photodetectors and application to biomolecule sensing through luminescence. The photosensitive element is based on single crystalline silicon semiconductor material which is treated with chemical etching process to achieve pliable characteristic[9]. Then, the metal-semiconductor-metal[10-14]structural flexible photodetectors are achieved after integrated with simple fabricating processes. In detail, the accomplished devices are handled with immobilization steps to fix the target enzyme which is able to catalyze the luminescent reaction (Fig.1). Owing to only extremely stable sensor for biomedical use, it is necessary to ensure the operation function at any crucial conditions. In this study, we provide a portable biomolecule sensor with outstanding flexible characteristic and high sensitivity and it exhibits illustrious stable consequence in various situations. Figure *** diagram of immobilization process flow and luminescence detection. A pliable silicon chip measured under fifty micrometers in thickness is achieved through a simple method via alkaline etchant. The silicon chip with designed thickness is featured of great flexibility and relatively little fragility. A surface modification is applied to the flexible silicon chip with non-toxic and e

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Pueraria lobata (Kudzu) photosystem i improves the photoelectrochemical performance of silicon

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Industrial Biotechnology 2013年第1期9卷 37-41页

作者： Gunther, Darlene Leblanc, Gabriel Cliffel, David E. Kane Jennings, G. Interdisciplinary Materials Science Graduate Program Vanderbilt University Nashville TN United States Department of Chemistry Vanderbilt University Nashville TN United States Department of Chemical and Biomolecular Engineering Vanderbilt University 2301 Vanderbilt Place Nashville TN 37235 United States

Photosystem I (PSI), a protein complex found within the thylakoid membrane of green plants and some bacteria, drives nature's 90-terawatt solar energy conversion process known as photosynthesis. Kudzu (Pueraria lobata) is an invasive vine from eastern Asia that grows in the southern United States, spreading at ∼500 km2 per year and causing extensive environmental damage. This article reports the first integration of nature's optimized solar energy converter-PSI from the fast-growing, invasive leaves of kudzu-with the ubiquitous platform of integrated circuits-silicon-to prepare a "wet" photoelectrochemical cell. Herein, we report on the success of PSI films extracted from the kudzu leaf and deposited on boron-doped silicon (p-Si) to enhance photoelectrochemical current over p-Si alone. © 2013, Mary Ann Liebert, Inc.

关键词： Solar energy

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Characterization of FeCr and FeCoCr alloy coatings of carbon steels for marine environment applications

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Applied Adhesion science 2013年第1期1卷 1-10页

作者： Antunes, Fernando José de Sá Brito, Vinícius Ribeiro dos Santos Bastos, Ivan Napoleão Costa, Hector Reynaldo Meneses Centro Federal de Educação Tecnológica Celso Suckow da Fonseca Graduate Program in Mechanical Engineering and Materials Technology Av. Maracanã 229 Rio de Janeiro RJ – 20271-110 Brazil Universidade do Estado do Rio de Janeiro Graduate Program in Materials Science and Technology Rua Bonfim 25 Nova Friburgo RJ – 28625-570 Brazil

This paper presents the adhesive strength results of FeCr and FeCoCr deposits produced by electric arc thermal spray process on carbon steel plates. Five chemical compositions were tested to give a large panel of possibility. Coatings were characterized by several methods to result in a performance screening. The main assessment of microstructural morphology was made by scanning electron microscopy (SEM). The mechanical strength of coatings was evaluated by standard pull-off test. The corrosion resistance was analyzed in salt-spray test. The morphology of coatings exhibits characteristics of lamellar microstructures with incompletely melted particles together with a distribution of similarly oriented oxides. The adhesive strength of FeCoCr alloy coatings was higher amongst all studied conditions. All sealed conditions presented low corrosion in salt-spray exposure. Additionally, a new FeCoCr alloy was studied to reduce pores and microcracks that are frequently found in traditional FeCr and FeCrNi alloys. Based on the performed characterizations, the findings suggested that the FeCoCr deposition, with an epoxy sealing, is suitable to be used as an efficient coating of carbon steel in aggressive marine environments. © 2013, Antunes et al.;licensee Springer.

关键词： Adhesion test Carbon steel FeCoCr coating Salt-spray test Thermal spray

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