bluuebunny/crossref_metadata_2025 huggingface dataset:
Cinnamon induces browning in subcutaneous adipocytes
Authors: Kwan Hiu Yee , Wu Jiahui , Su Tao , Chao Xiao-Juan , Liu Bin , Fu Xiuqiong , Chan Chi Leung , Lau Rebecca Hiu Ying , Tse Anfernee Kai Wing , Han Quan Bin , Fong Wang Fun , Yu Zhi-ling
Published: May 2017

Browning is the process of increasing the number of brite cells, which helps to increase energy expenditure and reduce obesity. Consumption of natural and non-toxic herbal extracts that possess the browning effect is an attractive anti-obesity strategy. In this study, we examined the browning effect of cinnamon extract. We found that cinnamon extract (CE) induced typical brown adipocyte multiocular phenotype in 3T3-L1 adipocytes. The treatment also increased brown adipocytes markers and reduced white adipocytes markers in the 3T3-L1 adipocytes. In ex vivo studies, we found that CE increased brown adipocytes markers in the subcutaneous adipocytes isolated from db/db mice and diet-induced obesity (DIO) mice. However, CE did not significantly affect UCP1 expression in the adipocytes isolated from perinephric adipose tissue and epididymal adipose tissue. β3-adernergic receptor (β3-AR) antagonist reduced the CE-enhanced UCP1 expression, suggesting an involvement of the β3-AR activity. Oral administration of CE significantly increased UCP1 expression in the subcutaneous adipose tissue in vivo and reduced the body weight of the DIO mice. Taken together, our data suggest that CE has a browning effect in subcutaneous adipocytes. Our study suggests a natural non-toxic herbal remedy to reduce obesity.
Therapeutic effects of matrine derivate MASM in mice with collagen-induced arthritis and on fibroblast-like synoviocytes
Authors: Zou Yuming , Li Quan , Liu Denghui , Li Jia , Cai Qing , Li Chao , Zhao Qingjie , Xu Weidong
Published: May 2017

MASM is a matrine derivate that exhibits a number of pharmacological effects, including immunosuppressive activity and anti-inflammatory properties. In this study, the mechanisms underlying the therapeutic efficacy of MASM in the treatment of rheumatoid arthritis were investigated using DBA/1 mice with collagen-induced arthritis (CIA) and fibroblast-like synoviocytes derived from rheumatoid arthritis patients (RA-FLS). We demonstrated that MASM markedly attenuated the severity of arthritis in CIA mice. The therapeutic effects were associated with ameliorated joint swelling and reduced bone erosion and destruction. Furthermore, the administration of MASM suppressed the expression of pro-inflammatory cytokines (TNF-α, IL-1β, IL-6). In vitro, MASM inhibited the expression of pro-inflammatory cytokines (TNF-α, IL-6, IL-8) and matrix metalloproteinases (MMP-1, MMP-3 and MMP-13) by inhibiting both the phosphorylation of MAPKs and the activation of NF-κB in IL-1β-stimulated RA-FLS. Additionally, MASM could induce apoptosis of RA-FLS via mitochondrial and Akt signaling pathways in human RA-FLS. These findings suggest that MASM could attenuate arthritis severity in CIA mice at least partially by blocking the phosphorylation of MAPKs and the activation of NF-κB and by inducing apoptosis in RA-FLS. MASM could be a potent therapeutic agent for the treatment of RA.
Stochastic sensing of Angiotensin II with lysenin channels
Authors: Shrestha Nisha , Bryant Sheenah L. , Thomas Christopher , Richtsmeier Devon , Pu Xinzhu , Tinker Juliette , Fologea Daniel
Published: May 2017

The ability of pore-forming proteins to interact with various analytes has found vast applicability in single molecule sensing and characterization. In spite of their abundance in organisms from all kingdoms of life, only a few pore-forming proteins have been successfully reconstituted in artificial membrane systems for sensing purposes. Lysenin, a pore-forming toxin extracted from the earthworm E. fetida, inserts large conductance nanopores in lipid membranes containing sphingomyelin. Here we show that single lysenin channels may function as stochastic nanosensors by allowing the short cationic peptide angiotensin II to be electrophoretically driven through the conducting pathway. Long-term translocation experiments performed using large populations of lysenin channels allowed unequivocal identification of the unmodified analyte by Liquid Chromatography-Mass Spectrometry. However, application of reverse voltages or irreversible blockage of the macroscopic conductance of lysenin channels by chitosan addition prevented analyte translocation. This investigation demonstrates that lysenin channels have the potential to function as nano-sensing devices capable of single peptide molecule identification and characterization, which may be further extended to other macromolecular analytes.
Proteomic comparisons of opaque and transparent variants of Streptococcus pneumoniae by two dimensional-differential gel electrophoresis
Authors: Chai Melissa H. , Weiland Florian , Harvey Richard M. , Hoffmann Peter , Ogunniyi Abiodun D. , Paton James C.
Published: May 2017

Streptococcus pneumoniae (the pneumococcus) is a human pathogen, accounting for massive global morbidity and mortality. Although asymptomatic colonization of the nasopharynx almost invariably precedes disease, the critical determinants enabling pneumococcal progression from this niche to cause invasive disease are poorly understood. One mechanism proposed to be central to this transition involves opacity phase variation, whereby pneumococci harvested from the nasopharynx are typically transparent, while those simultaneously harvested from the blood are opaque. Here, we used two dimensional-differential gel electrophoresis (2D-DIGE) to compare protein expression profiles of transparent and opaque variants of 3 pneumococcal strains, D39 (serotype 2), WCH43 (serotype 4) and WCH16 (serotype 6A) in vitro. One spot comprising a mixture of capsular polysaccharide biosynthesis protein and other proteins was significantly up-regulated in the opaque phenotype in all 3 strains; other proteins were differentially regulated in a strain-specific manner. We conclude that pneumococcal phase variation is a complex and multifactorial process leading to strain-specific pathogenicity.
Dependence of Solidification for Bi2Te3−xSex Alloys on Their Liquid States
Authors: Yu Yuan , Wu Zhan , Cojocaru-Mirédin Oana , Zhu Bin , Wang Xiao-Yu , Gao Na , Huang Zhong-Yue , Zu Fang-Qiu
Published: May 2017

The resistivity versus temperature (ρ-T) behaviours of liquid n-type Bi2Te3−x
Se
x
(x = 0.3, 0.45 and 0.6) alloys are explored up to 1050 °C. A clear hump is observed on all ρ-T curves of the three studied Bi2Te3−x
Se
x
melts during the heating process, which suggests that a temperature-induced liquid-liquid structural transition takes place in the melts. Based on this information, the solidification behaviours and microstructures of the alloys with different liquid states are investigated. The samples that experienced liquid structural transition show that the nucleation and growth undercooling degrees are conspicuously enlarged and the solidification time is shortened. As a result, the solidified lamellae are refined and homogenized, the prevalence of low-angle grain boundaries between these lamellae is increased, and the Vicker Hardness is enhanced. Atom probe tomography analyses prove that there is no segregation or nanoprecipitation within the grains, but the Te-rich eutectic structure and the evolution of composition near the Te-matrix phase boundary are investigated in a sample that experienced liquid structural transition. Our work implies that the solidification behaviours of Bi2Te3−xSex alloys are strongly related to their parent liquid states, providing an alternative approach to tailor the thermoelectric and mechanical properties even when only a simple solidification process is performed.
Reducing mitochondrial reads in ATAC-seq using CRISPR/Cas9
Authors: Montefiori Lindsey , Hernandez Liana , Zhang Zijie , Gilad Yoav , Ober Carole , Crawford Gregory , Nobrega Marcelo , Jo Sakabe Noboru
Published: May 2017

ATAC-seq is a high-throughput sequencing technique that identifies open chromatin. Depending on the cell type, ATAC-seq samples may contain ~20–80% of mitochondrial sequencing reads. As the regions of open chromatin of interest are usually located in the nuclear genome, mitochondrial reads are typically discarded from the analysis. We tested two approaches to decrease wasted sequencing in ATAC-seq libraries generated from lymphoblastoid cell lines: targeted cleavage of mitochondrial DNA fragments using CRISPR technology and removal of detergent from the cell lysis buffer. We analyzed the effects of these treatments on the number of usable (unique, non-mitochondrial) reads and the number and quality of peaks called, including peaks identified in enhancers and transcription start sites. Both treatments resulted in considerable reduction of mitochondrial reads (1.7 and 3-fold, respectively). The removal of detergent, however, resulted in increased background and fewer peaks. The highest number of peaks and highest quality data was obtained by preparing samples with the original ATAC-seq protocol (using detergent) and treating them with CRISPR. This strategy reduced the amount of sequencing required to call a high number of peaks, which could lead to cost reduction when performing ATAC-seq on large numbers of samples and in cell types that contain a large amount of mitochondria.
Dynamics and ligand-induced conformational changes in human prolyl oligopeptidase analyzed by hydrogen/deuterium exchange mass spectrometry
Authors: Tsirigotaki Alexandra , Elzen Roos Van , Veken Pieter Van Der , Lambeir Anne-Marie , Economou Anastassios
Published: May 2017

Prolyl oligopeptidase (PREP) is conserved in many organisms across life. It is involved in numerous processes including brain function and neuropathology, that require more than its strict proteolytic role. It consists of a seven-bladed β-propeller juxtaposed to a catalytic α/β-hydrolase domain. The conformational dynamics of PREP involved in domain motions and the gating mechanism that allows substrate accessibility remain elusive. Here we used Hydrogen Deuterium eXchange Mass Spectrometry (HDX-MS) to derive the first near-residue resolution analysis of global PREP dynamics in the presence or absence of inhibitor bound in the active site. Clear roles are revealed for parts that would be critical for the activation mechanism. In the free state, the inter-domain interface is loose, providing access to the catalytic site. Inhibitor binding “locks” the two domains together exploiting prominent interactions between the loop of the first β-propeller blade and its proximal helix from the α/β-hydrolase domain. Loop A, thought to drive gating, is partially stabilized but remains flexible and dynamic. These findings provide a conformational guide for further dissection of the gating mechanism of PREP, that would impact drug development. Moreover, they offer a structural framework against which to study proteolysis-independent interactions with disordered proteins like α-synuclein involved in neurodegenerative disease.
Adaptive stochastic resonance for unknown and variable input signals
Authors: Krauss Patrick , Metzner Claus , Schilling Achim , Schütz Christian , Tziridis Konstantin , Fabry Ben , Schulze Holger
Published: May 2017

All sensors have a threshold, defined by the smallest signal amplitude that can be detected. The detection of sub-threshold signals, however, is possible by using the principle of stochastic resonance, where noise is added to the input signal so that it randomly exceeds the sensor threshold. The choice of an optimal noise level that maximizes the mutual information between sensor input and output, however, requires knowledge of the input signal, which is not available in most practical applications. Here we demonstrate that the autocorrelation of the sensor output alone is sufficient to find this optimal noise level. Furthermore, we demonstrate numerically and analytically the equivalence of the traditional mutual information approach and our autocorrelation approach for a range of model systems. We furthermore show how the level of added noise can be continuously adapted even to highly variable, unknown input signals via a feedback loop. Finally, we present evidence that adaptive stochastic resonance based on the autocorrelation of the sensor output may be a fundamental principle in neuronal systems.
Improved molecular level identification of organic compounds using comprehensive two-dimensional chromatography, dual ionization energies and high resolution mass spectrometry
Authors: Worton David R. , Decker Monika , Isaacman-VanWertz Gabriel , Chan Arthur W. H. , Wilson Kevin R. , Goldstein Allen H.
Published: May 2017

A new analytical methodology has been developed to improve molecular level identification of organic compounds in complex samples.
Unique capabilities of AC frequency scanning and its implementation on a Mars Organic Molecule Analyzer linear ion trap
Authors: Snyder Dalton T. , Kaplan Desmond A. , Danell Ryan M. , van Amerom Friso H. W. , Pinnick Veronica T. , Brinckerhoff William B. , Mahaffy Paul R. , Cooks R. Graham
Published: May 2017

AC frequency scanning in quadrupole ion traps enables unique scan modes.
Fast and direct detection of metal accumulation in marine sediments using laser-induced breakdown spectroscopy (LIBS): a case study from the Bay of Cienfuegos, Cuba†
Authors: Peña-Icart Mirella , Pomares-Alfonso Mario S. , Batista de Aquino Francisco Wendel , Alonso-Hernandez Carlos , Bolaños-Alvarez Yoelvis , Pereira-Filho Edenir Rodrigues
Published: May 2017

Metal accumulation in sediments from Cienfuegos Bay assessed by Laser-induced breakdown spectroscopy (LIBS) suitable for the direct analysis of solid samples.
In situ and real-time monitoring of an ultrasonic-assisted enzymatic hydrolysis process of corn gluten meal by a miniature near infrared spectrometer
Authors: Luo Lin , Zhang Yanyan , Wang Kai , Ma Haile , Dong Mingsheng
Published: May 2017

Ultrasound treatment during proteolysis could facilitate enzymatic hydrolysis.
Low-temperature, high-mobility, solution-processed metal oxide semiconductors fabricated with oxygen radical assisted perchlorate aqueous precursors
Authors: Gao Peixiong , Lan Linfeng , Lin Zhenguo , Sun Sheng , Li Yuzhi , Song Wei , Song Erlong , Zhang Peng , Peng Junbiao
Published: May 2017

In this report, a simple and general chemical route for fabricating MO semiconducting films at a relatively low temperature without any fuel additives or special annealing steps was demonstrated.
Enabling iron catalyzed Doyle–Kirmse rearrangement reactions with in situ generated diazo compounds
Authors: Hock Katharina J. , Mertens Lucas , Hommelsheim Renè , Spitzner Robin , Koenigs Rene M.
Published: May 2017

Safe rearrangement reactions of sulfides with in situ generated diazo compounds have been developed. Transient generation of, for example, diazo acetonitrile followed by iron catalysed Doyle–Kirmse reaction generates valuable building blocks for drug discovery.
Nickel-catalyzed hydrocarboxylation of ynamides with CO2 and H2O: observation of unexpected regioselectivity
Authors: Doi Ryohei , Abdullah Iman , Taniguchi Takahisa , Saito Nozomi , Sato Yoshihiro
Published: May 2017

Contrary to our previous study using a stoichiometric amount of a Ni(0) complex, Ni(0)-catalyzed hydrocarboxylation of ynamides with CO2 in the presence of Zn/MgBr2 mainly afforded α-carboxylated products.
A smart drug: a pH-responsive photothermal ablation agent for Golgi apparatus activated cancer therapy
Authors: Xue Fengfeng , Wen Ying , Wei Peng , Gao Yilin , Zhou Zhiguo , Xiao Shuzhang , Yi Tao
Published: May 2017

A pH-responsive photothermal ablation agent for Golgi apparatus activated cancer therapy with NIR excitation was developed.
A molecular self-assembled colourimetric chemosensor array for simultaneous detection of metal ions in water
Authors: Sasaki Yui , Minamiki Tsukuru , Tokito Shizuo , Minami Tsuyoshi
Published: May 2017

An easy-to-prepare chemosensor assay based on molecular self-assemblies of 3-nitrophenylboronic acid and catechol dyes can detect metal ions qualitatively and quantitatively.
Highly sensitive novel cathodic electrochemiluminescence of tris(2,2′-bipyridine)ruthenium(ii) using glutathione as a co-reactant
Authors: Venkateswara Raju Chikkili , Senthil Kumar Shanmugam
Published: May 2017

Herein, glutathione was used as a co-reactant for the first time to generate a novel, highly stable, and enhanced cathodic ECL on GCE surface using the Ru(bpy)32+ molecule in an alkaline PBS.
Extra electronic outer-shell peculiarities accessible under a joint XPS and DFT study
Authors: Cholach A. R. , Asanov I. P. , Bryliakova A. A. , Okotrub A. V.
Published: May 2017

Tracing over the electron transitions coupled with the core level excitation enables the unused resources of the conventional techniques.
Consequences of changes in the ZnO trap distribution on the performance of dye-sensitized solar cells
Authors: Falgenhauer J. , Fiehler F. , Richter C. , Rudolph M. , Schlettwein D.
Published: May 2017

Modified trap distribution following storage of ZnO films in water or of sealed cells in the dark changes DSSC-performance.
Thionine–graphene oxide covalent hybrid and its interaction with light
Authors: Krzyszkowska Ewelina , Walkowiak-Kulikowska Justyna , Stienen Sven , Wojcik Aleksandra
Published: May 2017

Quenching of the thionine singlet excited state in covalently functionalized graphene oxide with an efficient back electron transfer process.
Low oxidation state aluminum-containing cluster anions: LAlH− and LAln− (n = 2–4, L = N[Si(Me)3]2)
Authors: Zhang Xinxing , Wang Linjie , Montone Georgia R. , Gill Ann F. , Ganteför Gerd , Eichhorn Bryan , Kandalam Anil K. , Bowen Kit H.
Published: May 2017

Several low oxidation state aluminum-containing cluster anions, LAlH− and LAln− (n = 2–4, L = N[Si(Me)3]2), were produced via reactions between aluminum hydride cluster anions, AlxHy−, and hexamethyldisilazane (HMDS).
GaS0.5Te0.5 monolayer as an efficient water splitting photocatalyst
Authors: Bai Yujie , Zhang Qinfang , Luo Gaixia , Bu Yali , Zhu Lei , Fan Lele , Wang Baolin
Published: May 2017

GaS0.5Te0.5 monolayer is a promising candidate as a visible-light water splitting photocatalyst, which is a direct band gap (2.09 eV) semiconductor, and has an appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments.
Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions
Authors: Karadima Katerina S. , Mavrantzas Vlasis G. , Pandis Spyros N.
Published: May 2017

MD simulations predicted core–shell or partially engulfed morphologies (depending on the type of the organic compound present) in multicomponent aerosol nanoparticles.
On the structures, spin states, and optical properties of titanium, platinum, and iron azacalixphyrins: a DFT study
Authors: Marchand Gabriel , Siri Olivier , Jacquemin Denis
Published: May 2017

We investigate how complexation with metal cations tunes the properties of azacalixphyrin macrocyles.
From force curves to surface nanomechanical properties
Authors: Claesson Per M. , Dobryden Illia , Li Gen , He Yunjuan , Huang Hui , Thorén Per-Anders , Haviland David B.
Published: May 2017

Surface science, which spans the fields of chemistry, physics, biology and materials science, requires information to be obtained on the local properties and property variations across a surface.
New Fukui, dual and hyper-dual kernels as bond reactivity descriptors
Authors: Franco-Pérez Marco , Polanco-Ramírez Carlos-A , Ayers Paul W. , Gázquez José L. , Vela Alberto
Published: May 2017

Three new bond reactivity indicators are presented within the framework of the temperature dependent chemical reactivity theory.
Predicting photon cascade emission in Pr3+doped fluorides
Authors: García-Fuente Amador , Vega Andrés
Published: May 2017

We present a theoretical approach that allows for the determination of the complete electronic 4fnand 4fn−15d valence manifolds of a lanthanide ion impurity in different host lattices in an easy, fast and reliable way.
Surface enhanced hyper Raman scattering (SEHRS) and its applications
Authors: Madzharova Fani , Heiner Zsuzsanna , Kneipp Janina
Published: May 2017

Surface enhanced hyper Raman scattering (SEHRS) provides a wealth of vibrational information that can be useful in many directions of spectroscopy.
Highly efficient visible light-driven hydrogen production of precious metal-free hybrid photocatalyst: CdS@NiMoS core–shell nanorods
Authors: Chao Yuguang , Zheng Jianfeng , Chen Jiazang , Wang Zhijian , Jia Suping , Zhang Haixia , Zhu Zhenping
Published: May 2017

CdS@NiMoS core–shell nanorods, as the well-shaped precious metal-free hybrid photocatalyst system, highly improved the efficiency and durability of photogeneration hydrogen in water.
The effect of a membrane-mimicking environment on the interactions of Cu2+with an amyloidogenic fragment of chicken prion protein
Authors: Hecel Aleksandra , Draghi Sara , Valensin Daniela , Kozlowski Henryk
Published: May 2017

Prion proteins (PrP) from different species have the ability to tightly bind Cu2+ions.
Normal-to-abnormal rearrangement of an N-heterocyclic carbene with a silylene transition metal complex
Authors: Ghadwal Rajendra S. , Rottschäfer Dennis , Andrada Diego M. , Frenking Gernot , Schürmann Christian J. , Stammler Hans-Georg
Published: May 2017

The NHC ligand of the complex 3-W undergoes normal-to-abnormal rearrangement on treatment with CsOH and yields the aNHC-complex 6-W, which is found to be 13.5 kcal mol−1 less stable than its normal counterpart.
Gold(i)–BODIPY–imidazole bimetallic complexes as new potential anti-inflammatory and anticancer trackable agents
Authors: Trommenschlager Audrey , Chotard Florian , Bertrand Benoît , Amor Souheila , Dondaine Lucile , Picquet Michel , Richard Philippe , Bettaïeb Ali , Le Gendre Pierre , Paul Catherine , Goze Christine , Bodio Ewen
Published: May 2017

Au(i)–Homobimetallic-BODIPY-based therapeutic agents displaying both antiproliferative and anti-inflammatory properties have been synthesized, characterized, and tracked in vitro in the submicromolar range.
Research highlights: comparing the biological response of nanoparticle solid solutions
Authors: Bennett Joseph W. , Allen Caley , Pramanik Sunipa , Gallagher Miranda J. , Hudson-Smith Natalie V. , Jones Diamond , Krause Miriam O. P. , Mason Sara E.
Published: May 2017

In this highlight, we focus on how the compositional modification of nanomaterial solid solutions affects biological response.
A new on-surface synthetic pathway to 5-armchair graphene nanoribbons on Cu(111) surfaces
Authors: Sun Kewei , Ji Penghui , Zhang Haiming , Niu Kaifeng , Li Ling , Chen Aixi , Li Qing , Müllen Klaus , Chi Lifeng
Published: May 2017

We report a new pathway to fabricate armchair graphene nanoribbons with five carbon atoms in the cross section (5-AGNRs) on Cu(111) surfaces. Instead of using haloaromatics as precursors, the 5-AGNRs are synthesized via a surface assisted decarboxylation reaction of perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA). The on-surface decarboxylation of PTCDA can produce extended copper–perylene chains on Cu(111) that are able to transform into graphene nanoribbons after annealing at higher temperatures (ca. 630 K). Due to the low yield (ca. 20%) of GNRs upon copper extrusion, various gases are introduced to assist the transformation of the copper–perylene chains into the GNRs. Typical reducing gases (H2 and CO) and oxidizing gas (O2) are evaluated for their performance in breaking aryl–Cu bonds. This method enriches on-surface protocols for the synthesis of AGNRs using non-halogen containing precursors.
Applying neutron diffraction with isotopic substitution to the structure and proton-transport pathways in protic imidazolium bis{(trifluoromethyl)sulfonyl}imide ionic liquids
Authors: Turner Adam H. , Imberti Silvia , Swadźba-Kwaśny Małgorzata , Holbrey John D.
Published: May 2017

Neutron diffraction with isotopic substitution has been applied to examine the potential for complex-ion formation in protic imidazolium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.
Is enzymatic hydrolysis a reliable analytical strategy to quantify glucuronidated and sulfated polyphenol metabolites in human fluids?
Authors: Quifer-Rada Paola , Martínez-Huélamo Miriam , Lamuela-Raventos Rosa M.
Published: May 2017

Phenolic compound recovery decreases with the amount of β-glucuronidase enzyme used.
Amphiphilic dipyridinium-phosphotungstate as an efficient and recyclable catalyst for triphasic fatty ester epoxidation and oxidative cleavage with hydrogen peroxide
Authors: de la Garza Luis Carlos , De Oliveira Vigier Karine , Chatel Gregory , Moores Audrey
Published: May 2017

A novel amphiphilic dipyridinium peroxophosphotungstate ion pair achieved remarkable selectivity and recyclability towards epoxidation and oxidative cleavage of fatty acids and esters.
Microwave-assisted digestion methods: towards greener approaches for plasma-based analytical techniques
Authors: Bizzi C. A. , Pedrotti M. F. , Silva J. S. , Barin J. S. , Nóbrega J. A. , Flores E. M. M.
Published: May 2017

With the development of new materials and recent requirements of green chemistry, digestion remains a challenging step in many analytical procedures.
Using μ2rheology to quantify rheological properties during repeated reversible phase transitions of soft matter
Authors: Wehrman Matthew D. , Milstrey Melissa J. , Lindberg Seth , Schultz Kelly M.
Published: May 2017

A novel microfluidic design enables repeated phase transitions in a single sample by surrounding fluid exchange and microrheological characterization.
Are different crystallinity-index-calculating methods of hydroxyapatite efficient and consistent?
Authors: Sa Yue , Guo Yaru , Feng Xiaowei , Wang Man , Li Ping , Gao Yixue , Yang Xu , Jiang Tao
Published: May 2017

Different CI-calculating methods of XRD, FTIR and Raman techniques showed high efficiency and consistency.
Reduction of methylene blue with Ag nanoparticle-modified microporous polypropylene membranes in a flow-through reactor
Authors: Hu M. X. , Guo Q. , Li J. N. , Huang C. M. , Ren G. R.
Published: May 2017

Methylene blue was reduced by the flow-through catalytic membrane reactor in real time with the flow rate larger than 210 L m−2 h−1.
Synthesis, characterisation and catalytic use of iron porphyrin amino ester conjugates
Authors: Carminati Daniela M. , Intrieri Daniela , Le Gac Stéphane , Roisnel Thierry , Boitrel Bernard , Toma Lucio , Legnani Laura , Gallo Emma
Published: May 2017

This study described the synthesis and characterisation of C2-symmetrical chiral Fe(iii)(porphyrin)(OMe) complexes, whose activity as cyclopropanation catalysts was investigated from both experimental and theoretical viewpoints.
Cobalt carbonyl-catalyzed carbonylation of functionalized aziridines to versatile β-lactam building blocks
Authors: Piens Nicola , Van Hecke Kristof , Vogt Dieter , D'hooghe Matthias
Published: May 2017

Aziridine to azetidin-2-one carbonylation as a convenient entry to pyrrolidines,C-fused bi- and tricyclic β-lactams and monocyclic carbapenem analogs.
Simultaneous bacterial inactivation and degradation of an emerging pollutant under visible light by ZnFe2O4co-modified with Ag and rGO
Authors: Khadgi Nirina , Upreti Akhanda Raj , Li Yi
Published: May 2017

Simultaneous photo-inactivation ofE. coliand degradation of EE2 was achieved in the presence of ZnFe2O4-Ag/rGO. H2O2was mainly responsible for bacterial inactivation whereas, OH˙ was found to have more influence in EE2 degradation.
Binding of Euplotes octocarinatus centrin to peptide from xeroderma pigmentosum group C protein (XPC)
Authors: Shi Enxian , Zhang Wenlong , Zhao Yaqin , Yang Binsheng
Published: May 2017

Trp is buried in the hydrophobic cavity, the peptide folds into an α-helix, and the interaction is enthalpically driven from ITC.
Oxygen-vacancy-induced photoelectrochemical water oxidation by platelike tungsten oxide photoanodes prepared under acid-mediated hydrothermal treatment conditions
Authors: Mirfasih Mohammad Hassan , Li Changli , Tayyebi Ahmad , Cao Qi , Yu Jun , Delaunay Jean-Jacques
Published: May 2017

Increased beneficial oxygen vacancies density is yielded in WO3 photoanodes by calcination of WO3·2H2O rather than WO3·H2O.
Theoretical evaluation of the structure–activity relationship in graphene-based electrocatalysts for hydrogen evolution reactions
Authors: Lee Chi Ho , Jun Byeongsun , Lee Sang Uck
Published: May 2017

We systematically analyzed the relationship between structure and electrocatalytic activity of heteroatom-doped graphenes (GXs, where G and X represent graphene and the heteroatom dopant) for the hydrogen evolution reaction (HER).
Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C2n, 2n = 74, 82) show cage isomer dependent oxidation states for U
Authors: Cai Wenting , Morales-Martínez Roser , Zhang Xingxing , Najera Daniel , Romero Elkin L. , Metta-Magaña Alejandro , Rodríguez-Fortea Antonio , Fortier Skye , Chen Ning , Poblet Josep M. , Echegoyen Luis
Published: May 2017

First X-ray structures and metal oxidation state dependence on cage isomerism for U-EMFs.
Biomass based nitrogen-doped structure-tunable versatile porous carbon materials
Authors: Zhou Xin , Wang Penglei , Zhang Yagang , Wang Lulu , Zhang Letao , Zhang Lan , Xu Lu , Liu Li
Published: May 2017

Hierarchical nitrogen-doped porous carbons (HNPCs) with tunable pore structures and ultrahigh specific surface areas were designed and prepared from sustainable biomass precursor cellulose carbamate via simultaneous carbonization and activation by a facile one-pot approach.
Ferrocene-diketopyrrolopyrrole based non-fullerene acceptors for bulk heterojunction polymer solar cells
Authors: Patil Yuvraj , Misra Rajneesh , Singhal Rahul , Sharma Ganesh D.
Published: May 2017

Herein we have investigated the photovoltaic properties of ferrocenyl tetracyanobutadiene derivatives of diketopyrrolopyrroles SM1 and SM2 as efficient non-fullerene acceptors along with a donor–acceptor (D–A) conjugated polymer P as a donor for polymer solar cells.
NIR light-triggered expansive starch particles for use as artificial thrombi
Authors: Zhang Shiming , Liao Shenglong , Cao Yuanyuan , Wang Jian , Li Ruiting , Wang Zhen , Wang Yapei
Published: May 2017

The NIR light triggered expansion of starch particles to act as artificial thrombi, as well as for controllable drug release, is demonstrated.
The size-responsive phase transition mechanism and upconversion/downshifting luminescence properties of KLu2F7:Yb3+/Er3+nanocrystals
Authors: Xu Xia , Zhai Xuesong , Du Kaimin , Lei Pengpeng , Dong Lile , Deng Ruiping , Feng Jing , Zhang Hongjie
Published: May 2017

With the decrease of grain size, high surface tension triggers anisotropic KLu2F7:Yb3+/Er3+to phase transition to isotropic KLu3F10:Yb3+/Er3+ignoring the doping ion radius.
Projective loop quantum gravity. II. Searching for semi-classical states
Authors: Lanéry Suzanne , Thiemann Thomas
Published: May 2017

In the first paper of this series, an extension of the Ashtekar-Lewandowski state space of loop quantum gravity was set up with the help of a projective formalism introduced by Kijowski. The motivation for this work was to achieve a more balanced treatment of the position and momentum variables (also known as holonomies and fluxes). While this is the first step toward the construction of states semi-classical with respect to a full set of observables, one uncovers a deeper issue, which we analyse in the present article in the case of real-valued holonomies. Specifically, we show that, in this case, there does not exist any state on the holonomy-flux algebra in which the variances of the holonomy and flux observables would all be finite, let alone small. It is important to note that this obstruction cannot be bypassed by further enlarging the quantum state space, for it arises from the structure of the algebra itself. A way out would be to suitably restrict the algebra of observables: we take the first step in this direction in a companion paper.
Imaging state-to-state reactive scattering in the Ar+ + H2 charge transfer reaction
Authors: Michaelsen Tim , Bastian Björn , Carrascosa Eduardo , Meyer Jennifer , Parker David H. , Wester Roland
Published: May 2017

The charge transfer reaction of Ar+ with H2 and D2 has been investigated in an experiment combining crossed beams with three-dimensional velocity map imaging. Angle-differential cross sections for two collision energies have been obtained for both neutral species. We find that the product ions are highly internally excited. In the reaction with H2, the spin-orbit excited Ar+ state’s coupling to the “resonant” vibrationally excited product H2+ (υ = 2) dominates for both investigated energies, in line with previous investigations. The observed angular distributions, however, show significantly less back-scattering than was found previously. Furthermore, we discovered that the product ions are highly rotationally excited. In the case of Ar+ reacting with D2, the energetically closest lying vibrational levels are not strictly preferred and higher-lying vibrational levels are also populated. For both species, the backward-scattered products show higher internal excitation.
Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster
Authors: Jindal Shweta , Chiriki Siva , Bulusu Satya S.
Published: May 2017

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au147), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au147, and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au147 is performed, and it is concluded that Au147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.
Efficient evaluation of three-center Coulomb integrals
Authors: Samu Gyula , Kállay Mihály
Published: May 2017

In this study we pursue the most efficient paths for the evaluation of three-center electron repulsion integrals (ERIs) over solid harmonic Gaussian functions of various angular momenta. First, the adaptation of the well-established techniques developed for four-center ERIs, such as the Obara–Saika, McMurchie–Davidson, Gill–Head-Gordon–Pople, and Rys quadrature schemes, and the combinations thereof for three-center ERIs is discussed. Several algorithmic aspects, such as the order of the various operations and primitive loops as well as prescreening strategies, are analyzed. Second, the number of floating point operations (FLOPs) is estimated for the various algorithms derived, and based on these results the most promising ones are selected. We report the efficient implementation of the latter algorithms invoking automated programming techniques and also evaluate their practical performance. We conclude that the simplified Obara–Saika scheme of Ahlrichs is the most cost-effective one in the majority of cases, but the modified Gill–Head-Gordon–Pople and Rys algorithms proposed herein are preferred for particular shell triplets. Our numerical experiments also show that even though the solid harmonic transformation and the horizontal recurrence require significantly fewer FLOPs if performed at the contracted level, this approach does not improve the efficiency in practical cases. Instead, it is more advantageous to carry out these operations at the primitive level, which allows for more efficient integral prescreening and memory layout.
Comment on “Economies of scale: The physics basis” [J. Appl. Phys. 121, 044907 (2017)]
Authors: Swartz C. H.
Published: May 2017

A recent article [A. Bejan, A. Almerbati, and S. Lorente, J. Appl. Phys. 121, 044907 (2017)] takes note of a relationship between size and efficiency that appears in the performance data of many engines and power plants. The authors attempt to interpret this phenomenon thermodynamically, concluding that the relationship is predicted by a general thermal power plant model. However, this conclusion is the result of an elementary error. The efficiency of the idealized thermal model in fact stays constant or decreases with increasing size.
Measurement of plasma parameters in He microdischarge by means of additional sensor electrode
Authors: Kudryavtsev A. A. , Saifutdinov A. I. , Stefanova M. S. , Pramatarov P. M. , Sysoev S. S.
Published: May 2017

The temperature and density of electrons are measured in a high pressure dc He microdischarge plasma. An additional electrode sensor, placed at the boundary of the discharge volume, is used to measure the sensor current-voltage characteristics and their first and second derivatives. The electron temperature is determined from the transition region of the sensor current-voltage characteristics, in particular from the slow part of the Electron Energy Distribution Function. The electron density is determined from the ion saturation current. The results from the measurements show that the temperature of the slow group of electrons is low about 0.2–0.3 eV and the electron density is about 1012–1014 cm−3.
Observation of the ECH effect on the impurity accumulation in the LHD
Authors: Tamura N. , Suzuki C. , Satake S. , Nakamura Y. , Nunami M. , Funaba H. , Tanaka K. , Yoshinuma M. , Ida K. , Sudo S. ,   LHD Experiment Group
Published: May 2017

Recent experiments in the Large Helical Device (LHD) clearly show the ability of electron cyclotron heating (ECH) to control accumulation of impurities, as demonstrated by external injection of a tracer-encapsulated solid pellet (TESPEL). The impurity introduced locally into the core region of the LHD plasma by the TESPEL has strongly accumulated in a high-density LHD plasma, as well as an intrinsic impurity, such as a carbon. When a high-power (1.5 MW) ECH is applied just after the TESPEL injection for such a plasma, the accumulation of the impurity injected by the TESPEL was almost completely suppressed. This result indicates that applying ECH enhances the outward radial impurity flux. Although a neoclassical ambipolar radial electric field in stellarators has a stronger impact on the transport, particularly on the impurity transport, than in tokamaks, the sign of the radial electric field measured and calculated is directed to a negative even in the 1.5 MW ECH case, resulting in the inward impurity flux. By revisiting the neoclassical formulation, an increment of ion temperature and its gradient could be one of the candidates for the explanation, since the ion temperature is also increased globally by ECH.
Complementary multi-mode low-frequency vibration energy harvesting with chiral piezoelectric structure
Authors: He Qingbo , Jiang Tianxi
Published: May 2017

This letter proposes a complementary multi-mode low-frequency vibration piezoelectric energy harvester (PEH) which is mainly composed of three chiral folded beams in a light hexagonal matrix. The chiral structure can be constrained in two typical boundary conditions, each of which results in two different natural modes according to different effective stiffnesses. Numerical simulation and experimental results verified this property and found that the frequency responses are complementary for two PEH units with different boundary conditions. By connecting these two units electrically, the frequency bandwidth can be broadened by producing total four resonant peaks. Furthermore, external magnetic force was introduced to enable tuning of the frequency response. The proposed PEH with tunable multi-mode properties has potential applications in practical low-frequency vibration environments.
Kinetics of high pressure argon-helium pulsed gas discharge
Authors: Emmons D. J. , Weeks D. E.
Published: May 2017

Simulations of a pulsed direct current discharge are performed for a 7% argon in helium mixture at a pressure of 270 Torr using both zero- and one-dimensional models. Kinetics of species relevant to the operation of an optically pumped rare-gas laser are analyzed throughout the pulse duration to identify key reaction pathways. Time dependent densities, electron temperatures, current densities, and reduced electric fields in the positive column are analyzed over a single 20 μs pulse, showing temporal agreement between the two models. Through the use of a robust reaction rate package, radiation trapping is determined to play a key role in reducing Ar(1s5) metastable loss rates through the reaction sequence Ar(1s5)+e−→Ar(1s4)+e− followed by Ar(1s4)→Ar+ℏω. Collisions with He are observed to be responsible for Ar(2p9) mixing, with nearly equal rates to Ar(2p10) and Ar(2p8). Additionally, dissociative recombination of Ar2+ is determined to be the dominant electron loss mechanism for the simulated discharge conditions and cavity size.
Observation of Quantum Hall effect in an ultra-thin (Bi0.53Sb0.47)2Te3 film
Authors: Zou Wenqin , Wang Wei , Kou Xufeng , Lang Murong , Fan Yabin , Choi Eun Sang , Fedorov Alexei V. , Wang Kejie , He Liang , Xu Yongbing , Wang Kang. L.
Published: May 2017

We report the observation of the Quantum Hall effect from the topological surface states in both the Dirac electron and Dirac hole regions in a 4 quintuple layer (Bi0.53Sb0.47)2Te3 film grown on GaAs (111)B substrates. The Fermi level is sitting within the enlarged bulk band gap due to the quantum confinement of the ultra-thin film and can be tuned through the Dirac point by gate biases. Furthermore, the Hall resistance Rxy shows even denominator plateaus, which could be fractional Quantum Hall states. This may be due to the hybridization between the top and bottom surface states and suggests the possible way to manipulate the interaction of two surfaces for potential spintronic devices.
A hybrid simulation technique for electrothermal studies of two-dimensional GaN-on-SiC high electron mobility transistors
Authors: Hao Qing , Zhao Hongbo , Xiao Yue
Published: May 2017

In this work, a hybrid simulation technique is introduced for the electrothermal study of a two-dimensional GaN-on-SiC high electron mobility transistor. Detailed electron and phonon transport is considered by coupled electron and phonon Monte Carlo simulations in the transistor region. For regions away from the transistor, the conventional Fourier's law is used for thermal analysis to minimize the computational load. This hybrid simulation strategy can incorporate the physical phenomena over multiple length scales, including phonon generation by hot electrons in the conduction channel, frequency-dependent phonon transport in the transistor region, and heat transfer across the whole macroscale device.
W/Cu thin film infrared reflector for TiNxOy based selective solar absorber with high thermal stability
Authors: Zhang J. , Chen T. P. , Liu Y. C. , Liu Z. , Yang H. Y.
Published: May 2017

The W/Cu thin film structure is deposited by magnetron sputtering to form the infrared reflector for the TiNxOy based selective solar absorber (SSA) that can be used in the low- and middle-temperature applications. The structural, chemical, and optical properties of the SSA layers that experienced thermal annealing at different temperatures for various durations have been investigated with the characterization techniques, including X-ray photoelectron spectroscopy, X-ray diffraction, atomic force microscopy, spectroscopic ellipsometry, and spectrophotometry. Without a W layer, the reflectance in both visible and infrared ranges of the SSA increases as a result of the crystallization of the Cu layer at elevated temperatures. With a W layer with appropriate film thickness, the increase of the reflectance in the visible range can be suppressed to maintain a high solar absorptance, whereas a high infrared reflectance can be maintained to achieve a low thermal emittance. It is shown that for the SiO2-TiNxOy-W-Cu-Glass SSA with a 15 nm W thin film, thermal annealing can significantly reduce the thermal emittance to a low value (e.g., 4.4% at the temperature of 400 °C for annealing at 400 °C for 6 h), whereas the solar absorptance can be maintained at a high value (e.g., 92.2% for the annealing at 400 °C for 6 h).
Photoconductivity induced by nanoparticle segregated grain-boundary in spark plasma sintered BiFeO3
Authors: Nandy Subhajit , Mocherla Pavana S. V. , Sudakar C.
Published: May 2017

Photoconductivity studies on spark plasma sintered BiFeO3 samples with two contrasting morphologies, viz., nanoparticle-segregated grain boundary (BFO-AP) and clean grain boundary (BFO-AA), show that their photo-response is largely influenced by the grain boundary defects. Impedance analyses at 300 K and 573 K clearly demarcate the contributions from grain, grain-boundary, and the nanoparticle-segregated grain-boundary conductivities. I-V characteristics under 1 sun illumination show one order of higher conductivity for BFO-AP, whereas conductivity decreases for BFO-AA sample. Larger photocurrent in BFO-AP is attributed to the extra conduction path provided by oxygen vacancies on the nanoparticle surfaces residing at the grain boundaries. Creation of photo-induced traps under illumination and the absence of surface conduction channels in BFO-AA are surmised to result in a decreased conductivity on illumination.
First-principles calculations of the phase equilibrium of BexZn1−xO alloys
Authors: Li Mingkai , Luo Minghai , Zhu Jiakun , Long Debing , Miao Liangshuang , He Yunbin
Published: May 2017

Bandgap engineering of ZnO is crucial towards its practical applications. Due to their wide bandgap, BexZn1−xO alloys are promising materials for making optoelectronic devices that function in the solar-blind wavelength region. In this study, a theoretical investigation of the thermodynamics of these BexZn1−xO alloys is carried out using both first-principles calculations and the cluster expansion method. The cluster expansion method is used to describe the disordered alloys. It is revealed that, for both wurtzite (WZ) and zincblende (ZB) phase BexZn1−xO alloys, the formation enthalpies of all structures are positive for the whole range of composition. This implies the occurrence of miscibility gap when BeO and ZnO form alloys. A good comparison between the density functional theory used and the effective cluster interaction fitted formation enthalpies validates the cluster expansion method in the calculation of the formation enthalpies. The phase diagram of BexZn1−xO has been derived based on the theoretical calculations. It turns out that the inclusion of phonon contributions into the cluster expansion Hamiltonian affects markedly the substituent solubility of Be- and Zn-rich alloys. When lattice vibrations are considered, the solubility limits of Be in WZ-ZnO and Zn in WZ-BeO at 2000 K increase from 5.9% to 12.7% and from 0.7% to 3.8%, respectively, while the solubility limit of Be in ZB-ZnO reduces from 5.7% to 0.4% and that of Zn in ZB-BeO increases from 1.3% to 32.4%. A phase transition of BexZn1−xO from wurtzite to zincblende is predicted to occur around 1000 K.