bluuebunny/crossref_metadata_2025 huggingface dataset:
A Modified Theoretical Model of Intrinsic Hardness of Crystalline Solids
Authors: Dai Fu-Zhi , Zhou Yanchun
Published: September 2016

Super-hard materials have been extensively investigated due to their practical importance in numerous industrial applications. To stimulate the design and exploration of new super-hard materials, microscopic models that elucidate the fundamental factors controlling hardness are desirable. The present work modified the theoretical model of intrinsic hardness proposed by Gao. In the modification, we emphasize the critical role of appropriately decomposing a crystal to pseudo-binary crystals, which should be carried out based on the valence electron population of each bond. After modification, the model becomes self-consistent and predicts well the hardness values of many crystals, including crystals composed of complex chemical bonds. The modified model provides fundamental insights into the nature of hardness, which can facilitate the quest for intrinsic super-hard materials.
Ubiquitin carboxyl-terminal hydrolase-L5 promotes TGFβ-1 signaling by de-ubiquitinating and stabilizing Smad2/Smad3 in pulmonary fibrosis
Authors: Nan Ling , Jacko Anastasia M. , Tan Jiangning , Wang Dan , Zhao Jing , Kass Daniel J. , Ma Haichun , Zhao Yutong
Published: September 2016

Transforming growth factor β-1 (TGFβ-1)-induced phosphorylation of transcription factors Smad2 and Smad3 plays a crucial role in the pathogenesis of idiopathic pulmonary fibrosis (IPF). However, the molecular regulation of Smad2/Smad3 proteins stability remains a mystery. Here, we show that ubiquitin carboxyl-terminal hydrolase-L5 (UCHL5 or UCH37) de-ubiquitinates both Smad2 and Smad3, up-regulates their stability, and promotes TGFβ-1-induced expression of profibrotic proteins, such as fibronectin (FN) and α-smooth muscle actin (α-SMA). Inhibition or down-regulation of UCHL5 reduced Smad2/Smad3 levels and TGFβ-1-induced the expression of FN and α-SMA in human lung fibroblast. We demonstrate that Smad2 and Smad3 ubiquitination was diminished by over-expression of UCHL5, while it was enhanced by inhibition or down-regulation of UCHL5. UCHL5 is highly expressed in IPF lungs. UCHL5, Smad2, and Smad3 levels were increased in bleomycin-injured lungs. Administration of UCHL5 inhibitor, b-AP15, reduced the expression of FN, type I collagen, Smad2/Smad3, and the deposition of collagen in lung tissues in a bleomycin-induced model of pulmonary fibrosis. Our studies provide a molecular mechanism by which UCHL5 mitigates TGFβ-1 signaling by stabilizing Smad2/Smad3. These data indicate that UCHL5 may contribute to the pathogenesis of IPF and may be a potential therapeutic target.
Origin of high thermoelectric performance of FeNb1−xZr/HfxSb1−ySny alloys: A first-principles study
Authors: Zhang Xiwen , Wang Yuanxu , Yan Yuli , Wang Chao , Zhang Guangbiao , Cheng Zhenxiang , Ren Fengzhu , Deng Hao , Zhang Jihua
Published: September 2016

The previous experimental work showed that Hf- or Zr-doping has remarkably improved the thermoelectric performance of FeNbSb. Here, the first-principles method was used to explore the possible reason for such phenomenon. The substitution of X (Zr/Hf) atoms at Nb sites increases effective hole-pockets, total density of states near the Fermi level (EF), and hole mobility to largely enhance electrical conductivity. It is mainly due to the shifting the EF to lower energy and the nearest Fe atoms around X atoms supplying more d-states to hybrid with X d-states at the vicinity of the EF. Moreover, we find that the X atoms indirectly affect the charge distribution around Nb atoms via their nearest Fe atoms, resulting in the reduced energy difference in the valence band edge, contributing to enhanced Seebeck coefficients. In addition, the further Bader charge analysis shows that the reason of more holes by Hf-doping than Zr in the experiment is most likely derived from Hf atoms losing less electrons and the stronger hybridization between Hf atoms and their nearest Fe atoms. Furthermore, we predict that Hf/Sn co-doping may be an effective strategy to further optimize the thermoelectric performance of half-Heusler (HH) compounds.
Phosphorylation of calcium/calmodulin-stimulated protein kinase II at T286 enhances invasion and migration of human breast cancer cells
Authors: Chi Mengna , Evans Hamish , Gilchrist Jackson , Mayhew Jack , Hoffman Alexander , Pearsall Elizabeth Ann , Jankowski Helen , Brzozowski Joshua Stephen , Skelding Kathryn Anne
Published: September 2016

Calcium/calmodulin-stimulated protein kinase II (CaMKII) is a multi-functional kinase that controls a range of cellular functions, including proliferation, differentiation and apoptosis. The biological properties of CaMKII are regulated by multi-site phosphorylation. However, the role that CaMKII phosphorylation plays in cancer cell metastasis has not been examined. We demonstrate herein that CaMKII expression and phosphorylation at T286 is increased in breast cancer when compared to normal breast tissue, and that increased CAMK2 mRNA is associated with poor breast cancer patient prognosis (worse overall and distant metastasis free survival). Additionally, we show that overexpression of WT, T286D and T286V forms of CaMKII in MDA-MB-231 and MCF-7 breast cancer cells increases invasion, migration and anchorage independent growth, and that overexpression of the T286D phosphomimic leads to a further increase in the invasive, migratory and anchorage independent growth capacity of these cells. Pharmacological inhibition of CaMKII decreases MDA-MB-231 migration and invasion. Furthermore, we demonstrate that overexpression of T286D, but not WT or T286V-CaMKII, leads to phosphorylation of FAK, STAT5a, and Akt. These results demonstrate a novel function for phosphorylation of CaMKII at T286 in the control of breast cancer metastasis, offering a promising target for the development of therapeutics to prevent breast cancer metastasis.
A DNA array based on clickable lesion-containing hairpin probes for multiplexed detection of base excision repair activities
Authors: Flaender Mélanie , Costa Guillaume , Nonglaton Guillaume , Saint-Pierre Christine , Gasparutto Didier
Published: September 2016

An electrophoresis-free fluorescent functional assay has been developed to measure DNA repair activities in a miniaturized and parallelized manner.
Evaluation of a nitrogen-incorporated tetrahedral amorphous carbon thin film for the detection of tryptophan and tyrosine using flow injection analysis with amperometric detection
Authors: Jarošová Romana , Rutherford Joy , Swain Greg M.
Published: September 2016

We report on the analytical performance of a tetrahedral amorphous carbon (ta-C:N) thin-film electrode in flow injection analysis with amperometric detection.
Closed bipolar electrode-enabled dual-cell electrochromic detectors for chemical sensing
Authors: Xu Wei , Fu Kaiyu , Ma Chaoxiong , Bohn Paul W.
Published: September 2016

Battery operation of a closed-BPE dual cell with colorimetric readout by smartphone camera yields a simple, inexpensive, field-deployable electrochemical sensor.
Phytochemical profiling in single plant cell by high performance liquid chromatography-mass spectrometry
Authors: Yuan Fang , Zhang De-Wen , Liu Jing-Xin , Zhou Ying-Lin , Zhang Xin-Xiang
Published: September 2016

A simple and universal method was successfully established to profile and identify bioactive phytochemicals and common metabolites in the single plant cell by using high performance liquid chromatography coupled with high resolution electrospray ionization mass spectrometry.
Microchip in situ electrosynthesis of silver metallic oxide clusters for ultra-FAST detection of galactose in galactosemic newborns’ urine samples
Authors: García-Carmona Laura , Rojas Daniel , González María Cristina , Escarpa Alberto
Published: September 2016

This work describes for the first time the coupling of microfluidic chips (MC) to electrosynthetized silver metallic oxide clusters (AgMOCs).
Synthesis and characterization of DNA–quantum dot conjugates for the fluorescence ratiometric detection of unlabelled DNA
Authors: Page Leah Elizabeth , Zhang Xi , Tyrakowski Christina Marie , Ho Chiun-Teh , Snee Preston Todd
Published: September 2016

A quantum dot-based ratiometrically responsive fluorescent sensor for unlabeled single-stranded DNA (ssDNA) is reported.
Multiplexed and spatiotemporal measurements of glutamate secreted by neurons and bacteria
Authors: Lee S. Y. , Kim E. J. , Kim J. S. , Hwang I. , Chung T. D.
Published: September 2016

By applying an in vivo biotinylation platform, glutamate-sensing protein can be easily immobilized on streptavidin-functionalized magnetic microbeads, which expands the detection modality for the spatiotemporal measurements of glutamate secreted by adherent neuronal cells and suspension microbial cells using fluorescence microscopy and microplate photometers.
Hierarchical silicalite-1 octahedra comprising highly-branched orthogonally-stacked nanoplates as efficient catalysts for vapor-phase Beckmann rearrangement
Authors: Chang Albert , Hsiao Hsu-Ming , Chen Tsai-Hsiu , Chu Ming-Wen , Yang Chia-Min
Published: September 2016

A structure-directing agent was designed to synthesize hierarchical silicalite-1 octahedra comprising highly-branched and orthogonally-stacked nanoplates that exhibited excellent and stable activity for Beckmann rearrangement of cyclic oximes and high lactam selectivity.
Asymmetric aerobic oxidative NHC-catalysed synthesis of dihydropyranones utilising a system of electron transfer mediators
Authors: Axelsson A. , Hammarvid E. , Ta L. , Sundén H.
Published: September 2016

Enantioselective synthesis of dihydropyranones via aerobic multistep electron transfer NHC catalysis. Selective introduction of O2 as the terminal oxidant.
Ion beam induced18F-radiofluorination: straightforward synthesis of gaseous radiotracers for the assessment of regional lung ventilation using positron emission tomography
Authors: Gómez-Vallejo V. , Lekuona A. , Baz Z. , Szczupak B. , Cossío U. , Llop J.
Published: September 2016

[18F]CF4and [18F]SF6are produced in a cyclotron target under proton irradiation. [18F]CF4is suitable for assessing lung ventilation.
Benzoxaborole as a new chemotype for carbonic anhydrase inhibition
Authors: Alterio Vincenzo , Cadoni Roberta , Esposito Davide , Vullo Daniela , Fiore Anna Di , Monti Simona Maria , Caporale Andrea , Ruvo Menotti , Sechi Mario , Dumy Pascal , Supuran Claudiu T. , Simone Giuseppina De , Winum Jean-Yves
Published: September 2016

In this paper we provide the first experimental evidence that benzoxaboroles can be used as CA inhibitors.
Comment on “Calibration of 57Fe Mössbauer constants by first principles” Phys. Chem. Chem. Phys., 2016, 18, 10201–10206
Authors: Grandjean Fernande , Long Gary J.
Published: September 2016

The proportionality constant between the iron-57 Mössbauer isomer shift and the electron probablility density at the nucleus is reevaluated from the correct experimental isomer shifts.
Thermal oxidative and ozone oxidative stabilization effect of hybridized functional graphene oxide in a silica-filled solution styrene butadiene elastomer
Authors: Su Juqiao , Zhao Zhongguo , Huang Yajiang , Liao Xia , Yang Qi
Published: September 2016

Modification of fGO and preparation of SSBR nanocomposites; the thermal oxidative stability mechanism of the fGO sheets-filled SSBR nanocomposites.
Electronic and optical properties of MAPbX3 perovskites (X = I, Br, Cl): a unified DFT and GW theoretical analysis
Authors: Mosconi Edoardo , Umari Paolo , De Angelis Filippo
Published: September 2016

The electronic properties of the MAPbX3 halide perovskites are investigated by DFT and GW methods, revealing the trends in band structure and optical properties along the X = I, Br and Cl series.
Thermoelectric properties of fullerene-based junctions: a first-principles study
Authors: Wang Rui-Ning , Dong Guo-Yi , Wang Shu-Fang , Fu Guang-Sheng , Wang Jiang-Long
Published: September 2016

This study is built on density functional calculations in combination with the non-equilibrium Green's function, and we probe the thermoelectric transport mechanisms through C60molecules anchored to Al nano-electrodes in three different ways, such as, the planar, pyramidal, and asymmetric surfaces.
Structures of the kinetically trapped i-motif DNA intermediates
Authors: Garabedian Alyssa , Butcher David , Lippens Jennifer L. , Miksovska Jaroslava , Chapagain Prem P. , Fabris Daniele , Ridgeway Mark E. , Park Melvin A. , Fernandez-Lima Francisco
Published: September 2016

Study of the conformational dynamics and folding pathways of i-motif DNA in solution and in the gas-phase.
Solubility of starch and microcrystalline cellulose in 1-ethyl-3-methylimidazolium acetate ionic liquid and solution rheological properties
Authors: Tan Xiaoyan , Li Xiaoxi , Chen Ling , Xie Fengwei
Published: September 2016

This study compared the solubility of starch (G50) and microcrystalline cellulose (MCC) in an ionic liquid (IL), 1-ethyl-3-methylimidazolium acetate ([Emim][OAc]), at different temperatures.
A Grotthuss-like proton shuttle in the anomalous C2H3+carbocation: energetic and vibrational properties for isotopologues
Authors: Li Junjie , Pacheco Alexander B. , Raghavachari Krishnan , Iyengar Srinivasan S.
Published: September 2016

The proton shuttle in C2H3+is reminiscent of the Grotthuss proton transfer mechanism.
Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study
Authors: Sun Hao , Mukherjee Sankha , Singh Chandra Veer
Published: September 2016

Two new graphene allotropes, penta-graphene and phagraphene, have been proposed recently with unique electronic properties,e.g.quasi-direct band gap, direction-dependent Dirac cones and tunable Fermi velocities.
Classification of hydrogen bond flips in small water polyhedra applied to concerted proton tunneling
Authors: Kirov M. V.
Published: September 2016

Graph theoretical representation of the tunneling states of a water hexamer.
Triplet state formation and quenching dynamics of 2-mercaptobenzothiazole in solution
Authors: Koyama Daisuke , Orr-Ewing Andrew J.
Published: September 2016

An adduct-mediated triplet energy transfer from a triplet thione to an alkene is observed with time-resolved vibrational absorption spectroscopy.
Magnetic behavior of superatomic-fullerene assemblies
Authors: Sutradhar Pallabi , Chauhan Vikas , Khanna Shiv N. , Atulasimha Jayasimha
Published: September 2016

Theoretical studies on model systems consisting of magnetic superatoms separated by non-magnetic species have been carried out to examine the evolution in their magnetic response.
Regulating ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands for more efficient sensitizers in dye-sensitized solar cells: insights from theoretical investigations
Authors: Lu Teng-Fei , Li Wei , Chen Jie , Bai Fu-Quan , Wang Jian , He Ling-Jun , Zhang Hong-Xing
Published: September 2016

Modification of ancillary ligands of Ru(ii) complexes with square-planar quadridentate ligands presents an efficient strategy to tune the performance of DSSCs.
Rational designs and engineering of hollow micro-/nanostructures as sulfur hosts for advanced lithium–sulfur batteries
Authors: Li Zhen , Wu Hao Bin , (David) Lou Xiong Wen
Published: September 2016

Rationally designed hollow nanostructures are attractive host materials for the sulfur cathode in lithium–sulfur batteries.
Assessment of metabolism-dependent drug efficacy and toxicity on a multilayer organs-on-a-chip
Authors: Li Zhongyu , Guo Yaqiong , Yu Yue , Xu Cong , Xu Hui , Qin Jianhua
Published: September 2016

This work presents a new and multifunctional organs-on-a-chip device that allows for the characterization of the multi-step metabolism processes of pro-drug CAP in liver cells and its resultant efficacy in multiple target cells simultaneously and quantitatively.
A novel approach to sensitivity evaluation of laser-induced breakdown spectroscopy for rare earth elements determination
Authors: Labutin Timur A. , Zaytsev Sergey M. , Popov Andrey M. , Zorov Nikita B.
Published: September 2016

We report the potential of Laser-Induced Breakdown Spectroscopy (LIBS) for the determination of lanthanum and yttrium in soils and rocks.
Synthesis and the crystal structure of dimeric 1-hydroxyhexane-2,3-dione and the spectral characteristics of a model acireductone
Authors: Trzewik Bartosz , Chruszcz-Lipska Katarzyna , Miłaczewska Anna , Opalińska-Piskorz Joanna , Karcz Robert , Gryboś Robert , Oszajca Marcin , Luberda-Durnaś Katarzyna , Łasocha Wiesław , Fitch Andy , Sulikowski Bogdan , Borowski Tomasz
Published: September 2016

Various forms of an ARD substrate were studied by a combination of theoretical and experimental methods.
Visible light active CdS nanorods: one-pot synthesis of aldonitrones
Authors: Ramdar Moosa , Kazemi Foad , Kaboudin Babak , Taran Zahra , Partovi Adel
Published: September 2016

A new CdS nanorod was synthesized and it was used in the one-pot synthesis of aldonitrones under blue LED irradiation.
Preparation of anatase TiO2nanotube arrays dominated by highly reactive facets via anodization for high photocatalytic performances
Authors: Lee Hyeri , Park Tae-Hyeon , Jang Du-Jeon
Published: September 2016

The exposure of the reactive {001} facets has been maximized for the high photocatalytic activity of anatase TiO2nanotube arrays.
Robust dendritic Ag–Fe2O3/Fe surfaces with exquisite catalytic properties
Authors: Cui Shuo , Lu Shixiang , Xu Wenguo , Wu Bei , Zhao Na , He Ge , Hou Xiaomin , Zhang Haifeng
Published: September 2016

Illustration of the morphology and applications of Ag–Fe2O3/Fe surfaces.
Tuning the sensing range of potassium ions by changing the loop size of G-quadruplex sensors
Authors: Wu Ting , Zhang Chuanjing , Wang Zhenping , Ren Hongxin , Kang Yan , Du Yiping
Published: September 2016

Fluorescence spectroscopy and thermodynamics were combined for the study of the loop size effect of G-quadruplex sensors in the K+ sensing range.
Polyaniline coated on celite, a heterogeneous support for palladium: applications in catalytic Suzuki and one-pot Suzuki–aldol reactions
Authors: Patel Heta A. , Patel Arun L. , Bedekar Ashutosh V.
Published: September 2016

Polyaniline was heterogenized on celite particles and used as a support for palladium metal ions. The catalyst was found to be effective in Suzuki–Miyaura and its one-pot aldol reactions.
Computation-guided improved one-pot synthesis of macrocyclic cation-binding aromatic pyridone pentamers
Authors: Zeng Vicky Ziman , Su Haibin , Li Tianhu
Published: September 2016

The use of polar DMF to relax the H-bonding-rigidified backbone leads to significantly improved yields for BOP-mediated one-pot synthesis of pentameric macrocycles.
Three-step synthesis ofl-ido-1-deoxynojirimycin derivatives by reductive amination in water, “borrowing hydrogen” under neat conditions and deprotection
Authors: Zhao Kai , Zhou Gang , Nie Huifang , Chen Weiping
Published: September 2016

A three-step synthesis ofl-ido-1-deoxynojirimycin derivatives, starting from readily available 2,3,4,6-tetra-O-benzyl-d-glucopyranoseviaIr-catalyzed reductive amination in water, “borrowing hydrogen” under neat conditions, and Pd-catalyzed debenzylation, is reported.
Vinyl monomers bearing a sulfonyl(trifluoromethane sulfonyl) imide group: synthesis and polymerization using nitroxide-mediated polymerization
Authors: Phan Trang N. T. , Ferrand Adèle , Ho Hien The , Liénafa Livie , Rollet Marion , Maria Sébastien , Bouchet Renaud , Gigmes Didier
Published: September 2016

A series of water-soluble styrene and propyl (meth)acrylate based monomers bearing a sulfonyl(trifluoromethane sulfonyl) imide (STFSI) group was prepared.
Study on a hydrophobic Ti-doped hydroxyapatite coating for corrosion protection of a titanium based alloy
Authors: Surmeneva M. A. , Vladescu A. , Surmenev R. A. , Pantilimon C. M. , Braic M. , Cotrut C. M.
Published: September 2016

In the paper, hydroxyapatite coatings enriched with Ti were prepared as a possible candidate for biomedical applications, especially for implantable devices that are in direct contact with bone.
Selective recognition of G-quadruplexes by a dimeric carbocyanine dye
Authors: Chilka P. , Patlolla P. R. , Datta B.
Published: September 2016

A novel dimeric carbocyanine dye is found to recognise G-quadruplex structures selectively compared to mixed sequence or double-stranded DNA molecules.
New copper(ii) complexes of the anti-inflammatory drug mefenamic acid: a concerted study including synthesis, physicochemical characterization and their biological evaluation
Authors: Sharma Raj Pal , Kumar Santosh , Venugopalan Paloth , Ferretti Valeria , Tarushi Alketa , Psomas George , Witwicki Maciej
Published: September 2016

The interaction of three newly synthesized copper(ii) mefenamate complexes with bovine/human serum albumin was studied by fluorescence emission spectroscopy.
Zinc oxide nanorod doped graphene for high efficiency organic photovoltaic devices
Authors: Kim Jeongmo , Mohd Nasir Siti Nur Farhana , Mat Teridi Mohd Asri , bin Mohd Yusoff Abd. Rashid , Jang Jin
Published: September 2016

The use of ZnR–G in an OPV leads to a substantial enhancement in device performance where the improved performance is attributed to the improved charge carrier separation, and prolonged lifetime of the generated electron–hole pairs.
Nanostructured platinum-free electrocatalysts in alkaline direct alcohol fuel cells: catalyst design, principles and applications
Authors: Ozoemena Kenneth Ikechukwu
Published: September 2016

A review of the fundamental principles that allow for the intelligent design and synthesis of non-precious metal nanostructured electrocatalysts for ADAFCs.
NO reduction utilizing complex oxide catalysts
Authors: Masias Kimber L. Stamm , Peck Torin C. , Fanson Paul T.
Published: September 2016

Precious metal doped BaCeO3 compounds show catalytic activity toward NO an order of magnitude higher than traditional supported precious metals.
Ultrasmall functional ZnO2 nanoparticles: synthesis, characterization and oxygen release properties
Authors: Bergs Christian , Simon Paul , Prots Yurii , Pich Andrij
Published: September 2016

Ultrasmall zinc peroxide nanoparticles with diameter between 3.3 ± 0.9 and 14.4 ± 5.2 nm were synthesized via a completely new synthesis method (high-pressure impinging-jet reactor; MRT CR 5, Microfluidics®).
Reversible and easy post-crosslinking method for developing a surface ion-imprinted hypercrosslinked monolith for specific Cd(ii) ion removal from aqueous solutions
Authors: Çorman Mehmet Emin , Armutcu Canan , Uzun Lokman , Say Rıdvan , Denizli Adil
Published: September 2016

In this study, a new surface imprinting technique for preparing a hypercrosslinked monolith to selectively remove Cd(ii) ions out from aqueous solutions was proposed.
Flow hydrogenation of p-nitrophenol with nano-Ag/Al2O3
Authors: Paun Cristina , Słowik Grzegorz , Lewin Erik , Sá Jacinto
Published: September 2016

Herein, we report the first continuous-flow hydrogenation of p-nitrophenol to p-aminophenol with molecular hydrogen, as a reducting agent.
A systematic study on the intradiffusion and structure of N,N-dimethylformamide–water mixtures: by experiment and molecular dynamics simulation
Authors: Wang Jinyang , Gao Wei , Zhong Haimin , Liang Canjian , Chen Xiaojuan , Lüdemann Hans-Dietrich , Chen Liuping
Published: September 2016

Intradiffusion coefficients ofN,N-dimethylformamide (DDMF) and water (DW) in their mixtures were measured as a function of temperature, pressure and composition for the first time using the PGSE-NMR technique.
Facile fabrication of a Cu@g-C3N4 nanocatalyst and its application for the aerobic oxidations of alkylaromatics and the reduction of 4-nitrophenol
Authors: Huang Shen , Zhao Yukai , Tang Ruiren
Published: September 2016

In this study, the Cu@g-C3N4 exhibited excellent catalytic performance for the oxidation of ethylbenzene with 98.8% conversion and 94.0% selectivity, and the active parameter k as 1.134 s−1 mM−1 for the reduction of 4-nitrophenol.
Highly symmetric spongy porous poly(ether sulfone) membranes with selective open-cells for vanadium flow battery application
Authors: Chen Dongju , Li Dandan , Li Xianfeng
Published: September 2016

Poly(ether sulfone)/sulfonated poly(ether ether ketone) (PES/SPEEK) symmetric spongy porous membranes are prepared for vanadium flow battery (VFB) application.
Electropolymerization as a new route to g-C3N4 coatings on TiO2 nanotubes for solar applications
Authors: Halevy S. , Korin E. , Bettelheim A.
Published: September 2016

A simple procedure comprising of electropolymerization followed by heat treatment allows conductive 3D structures, such TiO2 nanotubes, to be coated with thin and uniformly distributed g-C3N4 films.
DFT study on the iridium-catalyzed multi-alkylation of alcohol with ammonia
Authors: Zhang Dan-Dan , Chen Xian-Kai , Liu Hui-Ling , Huang Xu-Ri
Published: September 2016

The catalytic mechanism for the multi-alkylation of benzyl alcohols with ammonia catalyzed by the water-soluble catalyst, [Cp*IrIII(NH3)3][I]2, is computationally investigated by density functional theory (DFT).
The diurnal variability of sulfate and nitrate aerosols during wintertime in the Indo-Gangetic Plain: implications for heterogeneous phase chemistry
Authors: Rajput Prashant , Gupta Tarun , Kumar Anil
Published: September 2016

Based on daytime and nighttime field-based observations we propose for the first-time the reaction mechanism for the heterogeneous formation of sulfate and nitrate aerosols.
Dispersive solid phase extraction of gold with magnetite-graphene oxide prior to its determination via microwave plasma-atomic emission spectrometry
Authors: Ahmad Hilal , Jalil Aishah Abdul , Triwahyono Sugeng
Published: September 2016

In this paper we demonstrated the quantitative analysis of gold in environmental water samples using microwave plasma atomic emission spectrometry (MP-AES) after dispersive solid phase extraction (DSPE) on magnetite graphene oxide (m-GO).
Catalyst-enhanced hydrothermal generation of highly pure compressed hydrogen gas from iron micro-powders
Authors: Liu Liang-Hsing , Tsai Yu-Ching , Chen Dong-Hwang
Published: September 2016

Highly pure compressed hydrogen gas can be efficiently generated via a facile hydrothermal process of iron powders and water by the assistance of acid and Pd catalysts.
Bud type carbon nanohorns: materials for high pressure CO2 capture and Li-ion storage
Authors: Babu Deepu J. , Herdt Tim , Okeil Sherif , Bruns Michael , Staudt Reiner , Schneider Jörg J.
Published: September 2016

High pressure CO2 gas adsorption of tip opened CNHs is reported herein for the first time and is found to be superior to traditional CO2 adsorbents like zeolites. In addition a rare case of a binderfree CNH electrode and its performance in Li-ion storage is demonstrated.
Electrocatalysis of layered Group 5 metallic transition metal dichalcogenides (MX2, M = V, Nb, and Ta; X = S, Se, and Te)
Authors: Chia Xinyi , Ambrosi Adriano , Lazar Petr , Sofer Zdeněk , Pumera Martin
Published: September 2016

Here, we unravel trends of layered Group 5 transition metal dichalcogenides in aspects of their electrocatalytic hydrogen evolution and electrochemistry.
Performance enhancement of ground radiation antenna for Z‐wave applications using tunable metal loads
Authors: Qu L. , Zhang R. , Shin H. , Kim J. , Kim H.
Published: September 2016

A ground radiation antenna with tunable metal loads is proposed to improve the performance of a normal antenna at 900 MHz for Z‐wave applications. The proposed design is comprised of a 5 mm × 5 mm ground radiation antenna and inductor‐connected metal loads in a 30 × 50 mm ground plane. The metal loads can take the form of rims, a frame, strips, or wires at the ends of the ground plane and are connected with lumped elements to allow easy adjustment. The proposed antenna was simulated to tune the metal loads, and was then fabricated and measured to verify its improved performance in the Z‐wave band.
Two‐step injection clock generation technique for fractional‐N MDLL
Authors: Jee D.‐W.
Published: September 2016

Two‐step injection clock generation technique is presented for fine resolution fractional‐N multiplying delay‐locked loop (MDLL). The coarse DLL generates multiple coarse clock phases, and then fine DLL performs fine phase control for MDLL injection clock. The proposed technique is applied to fractional‐N MDLL and efficiently achieves 8b fractional frequency resolution. The MDLL designed in a 0.18 μm CMOS process occupies 0.065 mm2 and generates 10 MHz frequency with 61 μW power consumption.
Design of a PD‐type learning observer for reconstruction of actuator faults in descriptor systems
Authors: Jia Qingxian , Chen Wen , Wang Peng , Zhang Yingchun
Published: September 2016

This study investigates the problem of reconstructing actuator faults for descriptor systems via a PD‐type learning observer. By synthesising the derivatives of the output estimation error into the P‐type learning law, a novel PD‐type learning observer is established to simultaneously reconstruct original system states and actuator faults. Stability analysis of the PD‐type learning observer is explicitly provided. A systematic design method is also suggested based on a linear matrix inequality technique. Further, a robust PD‐type learning observer is designed against process disturbances and measurement noises. At last, a simulation example is used to demonstrate the effectiveness of the proposed fault‐reconstructing method.
Performance analysis of the generalised projection identification for time‐varying systems
Authors: Ding Feng , Xu Ling , Zhu Quanmin
Published: September 2016

The least mean square methods include two typical parameter estimation algorithms, which are the projection algorithm and the stochastic gradient algorithm, the former is sensitive to noise and the latter is not capable of tracking the time‐varying parameters. On the basis of these two typical algorithms, this study presents a generalised projection identification algorithm (or a finite data window stochastic gradient identification algorithm) for time‐varying systems and studies its convergence by using the stochastic process theory. The analysis indicates that the generalised projection algorithm can track the time‐varying parameters and requires less computational effort compared with the forgetting factor recursive least squares algorithm. The way of choosing the data window length is stated so that the minimum parameter estimation error upper bound can be obtained. The numerical examples are provided.
Integral sliding mode control for Markovian jump T–S fuzzy descriptor systems based on the super‐twisting algorithm
Authors: Li Jinghao , Zhang Qingling , Yan Xing‐Gang , K. Spurgeon Sarah
Published: September 2016

This study investigates integral sliding mode control problems for Markovian jump T–S fuzzy descriptor systems via the super‐twisting algorithm. A new integral sliding surface which is continuous is constructed and an integral sliding mode control scheme based on a variable gain super‐twisting algorithm is presented to guarantee the well‐posedness of the state trajectories between two consecutive switchings. The stability of the sliding motion is analysed by considering the descriptor redundancy and the properties of fuzzy membership functions. It is shown that the proposed variable gain super‐twisting algorithm is an extension of the classical single‐input case to the multi‐input case. Finally, a bio‐economic system is numerically simulated to verify the merits of the method proposed.
Process for evaluating the data transfer performance of wireless traffic sensors for real‐time intelligent transportation systems applications
Authors: Zhou Yan , Dey Kakan Chandra , Chowdhury Mashrur , Wang Kuang‐Ching
Published: September 2016

Different wireless communication technologies, such as wireless fidelity (Wi‐Fi), 4G cellular technologies and worldwide interoperability for microwave access (WiMAX) have been used as alternatives or supplement to wired communication in intelligent transportation systems (ITS). Widespread deployment of wireless technologies in ITS require a comprehensive understanding of their performance, limitations and advantages in different field conditions. The authors evaluated performance of Wi‐Fi wireless communication between adjacent roadside ITS devices (i.e., nodes) in different field conditions with varying characteristics of Wi‐Fi technology. Field tests revealed that modulation rates, transmission power, line of sight, distance between nodes play critical roles in the performance of Wi‐Fi communication in different roadway conditions. To achieve a desired level of performance requirements between adjacent nodes, minimum network performance thresholds must be realized in the field. Transportation agencies can identify the achievable performance, such as saturated throughput, delivery ratio and received signal strength at a particular location, by following the field test procedure developed in this research. The evaluation strategies and results presented in this study will contribute to the future planning and design of Wi‐Fi communication for a roadway wireless sensor or device network considering corresponding communication performance requirements for specific ITS applications.
Semi‐analytical small signal parameter extraction method for PIN photodiode
Authors: Xu Zhixia , Gao Jianjun
Published: September 2016

A parameter extraction method to determine the parameters of small signal equivalent circuit model for PIN photodiodes is proposed in this study, which combines the analytical approach and the empirical optimisation procedure. The equations used for extraction and the extracted parameters of circuit elements are presented. Good agreement is obtained between the simulated and measured S ‐parameters up to 40 GHz.
Frequency splitting suppression method for four‐coil wireless power transfer system
Authors: Huang Shoudao , Li Zhongqi , Lu Kaiyuan
Published: September 2016

Magnetic resonant wireless power transfer (WPT) is an emerging technology that may create new applications for wireless power charging. However, frequency splitting occurs when the WPT system operates in the over‐coupled regime. As a result, the transfer efficiency is very low at the original resonant frequency. In this study, the method of adjusting the load resistor is proposed to suppress the frequency splitting. The efficiency and input impedance can be obtained by solving the system equivalent equations. In addition, the resonant frequencies can be obtained by input impedance equation. The influences of the load resistor on the efficiency and the resonant frequencies are analysed for different transfer distances. Then, the method of adjusting the load resistor is illustrated. Frequency splitting is suppressed and transfer efficiency is improved at the original resonant frequency by the proposed method. The WPT system via magnetic resonance coupling is designed. Simulation and experimental results validating the proposed method are given.
ÖVKT-Tagung in Pörtschach: „Das ist eine Riesenaufgabe“
Authors: Kohrs Jens
Published: September 2016

Kliniken geben für Fortbildungen immer weniger Geld aus. Trotzdem müssen sich Krankenhaustechniker ständig auf neue Anforderungen einstellen. Insbesondere der Siegeszug der IT verändert ihre Berufsbilder. Wie die Techniker damit umgehen können, zeigt die ÖVKT-Tagung in Pörtschach.
Raumlufttechnische Anlagen: Entwurf mit großen Folgen
Authors: Langholz Ralph
Published: September 2016

Die überarbeitete DIN 1946 Teil 4 hat es in sich. Sie verspricht mehr Praxisnähe, Klinikverantwortliche müssen sich allerdings auch auf höhere Anforderungen einstellen. Das betrifft insbesondere die Mess- und Nachweisverfahren. Die wichtigsten Änderungen im Überblick.
A very general electromagnetic gyrokinetic formalism
Authors: McMillan B. F. , Sharma A.
Published: September 2016

We derive a gyrokinetic formalism which is very generally valid: the ordering allows both large inhomogeneities in plasma flow and magnetic field at long wavelength, such as typical drift-kinetic theories, as well as fluctuations at the gyro-scale. The underlying approach is to order the vorticity to be small, and to assert that the timescales in the local plasma frame are long compared to the gyrofrequency. Unlike most other derivations, we do not treat the long and short wavelength components of the fluctuating fields separately; the single-field description defines the particle motion and their interaction with the electromagnetic field at small-scale, the system-scale, and intermediate length scales in a unified fashion. As in earlier literature, the work consists of identifying a coordinate system where the gyroangle-dependent terms are small, and using a near-unity transform to systematically find a set of coordinates where the gyroangle dependence vanishes. We derive a gyrokinetic Lagrangian which is valid where the vorticity |∇×(E×B/B)| is small compared to the gyrofrequency Ω, and the magnetic field scale length is long compared to the gyroradius; we also require that time variation be slow in an appropriately chosen reference frame. This appears to be a minimum set of constraints on a gyrokinetic theory and is substantially more general than earlier approaches. It is the general-geometry electromagnetic extension of Dimits, Phys. Plasmas 17, 055901 (2010) (which is an electrostatic formalism with a homogeneous background magnetic field). This approach also does not require a separate treatment of fluctuating and background components of the magnetic field, unlike much of the previous literature. As a consequence, the “cross terms” due to a combination of long- and short-wavelength variation, which were ignored in the earlier work (but derived in a more restrictive ordering in Parra and Calvo, Plasma Phys. Controlled Fusion 53, 045001 (2011)), also appear naturally.
Characterizing fluorocarbon assisted atomic layer etching of Si using cyclic Ar/C4F8 and Ar/CHF3 plasma
Authors: Metzler Dominik , Li Chen , Engelmann Sebastian , Bruce Robert L. , Joseph Eric A. , Oehrlein Gottlieb S.
Published: September 2016

With the increasing interest in establishing directional etching methods capable of atomic scale resolution for fabricating highly scaled electronic devices, the need for development and characterization of atomic layer etching processes, or generally etch processes with atomic layer precision, is growing. In this work, a flux-controlled cyclic plasma process is used for etching of SiO2 and Si at the Angstrom-level. This is based on steady-state Ar plasma, with periodic, precise injection of a fluorocarbon (FC) precursor (C4F8 and CHF3) and synchronized, plasma-based Ar+ ion bombardment [D. Metzler et al., J. Vac. Sci. Technol., A 32, 020603 (2014) and D. Metzler et al., J. Vac. Sci. Technol., A 34, 01B101 (2016)]. For low energy Ar+ ion bombardment conditions, physical sputter rates are minimized, whereas material can be etched when FC reactants are present at the surface. This cyclic approach offers a large parameter space for process optimization. Etch depth per cycle, removal rates, and self-limitation of removal, along with material dependence of these aspects, were examined as a function of FC surface coverage, ion energy, and etch step length using in situ real time ellipsometry. The deposited FC thickness per cycle is found to have a strong impact on etch depth per cycle of SiO2 and Si but is limited with regard to control over material etching selectivity. Ion energy over the 20–30 eV range strongly impacts material selectivity. The choice of precursor can have a significant impact on the surface chemistry and chemically enhanced etching. CHF3 has a lower FC deposition yield for both SiO2 and Si and also exhibits a strong substrate dependence of FC deposition yield, in contrast to C4F8. The thickness of deposited FC layers using CHF3 is found to be greater for Si than for SiO2. X-ray photoelectron spectroscopy was used to study surface chemistry. When thicker FC films of 11 Å are employed, strong changes of FC film chemistry during a cycle are seen whereas the chemical state of the substrate varies much less. On the other hand, for FC film deposition of 5 Å for each cycle, strong substrate surface chemical changes are seen during an etching cycle. The nature of this cyclic etching with periodic deposition of thin FC films differs significantly from conventional etching with steady-state FC layers since surface conditions change strongly throughout each cycle.
Diffusion and nucleation in multilayer growth of PTCDI-C8 studied with in situ X-ray growth oscillations and real-time small angle X-ray scattering
Authors: Zykov Anton , Bommel Sebastian , Wolf Christopher , Pithan Linus , Weber Christopher , Beyer Paul , Santoro Gonzalo , Rabe Jürgen P. , Kowarik Stefan
Published: September 2016

We study nucleation and multilayer growth of the perylene derivative PTCDI-C8 and find a persistent layer-by-layer growth, transformation of island shapes, and an enhancement of molecular diffusivity in upper monolayers (MLs). These findings result from the evaluation of the ML-dependent island densities, obtained by in situ real-time grazing incidence small angle X-ray scattering measurements and simultaneous X-ray growth oscillations. Complementary ex situ atomic force microscopy snapshots of different growth stages agree quantitatively with both X-ray techniques. The rate and temperature-dependent island density is analyzed using different mean-field nucleation models. Both a diffusion limited aggregation and an attachment limited aggregation model yield in the first two MLs the same critical nucleus size i, similar surface diffusion attempt frequencies in the 1019-1020 s−1 range, and a decrease of the diffusion barrier Ed in the 2nd ML by 140 meV.
Identification of lifetime limiting defects by temperature- and injection-dependent photoluminescence imaging
Authors: Schön Jonas , Youssef Amanda , Park Sungeun , Mundt Laura E. , Niewelt Tim , Mack Sebastian , Nakajima Kazuo , Morishita Kohei , Murai Ryota , Jensen Mallory A. , Buonassisi Tonio , Schubert Martin C.
Published: September 2016

Identification of the lifetime limiting defects in silicon plays a key role in systematically optimizing the efficiency potential of material for solar cells. We present a technique based on temperature and injection dependent photoluminescence imaging to determine the energy levels and capture cross section ratios of Shockley–Read–Hall defects. This allows us to identify homogeneously and inhomogeneously distributed defects limiting the charge carrier lifetime in any silicon wafer. The technique is demonstrated on an n-type wafer grown with the non-contact crucible (NOC) method and an industrial Czochralski (Cz) wafer prone to defect formation during high temperature processing. We find that the energy levels for the circular distributed defects in the Cz wafer are in good agreement with literature data for homogeneously grown oxide precipitates. In contrast, the circular distributed defects found in NOC Si have significantly deeper trap levels, despite their similar appearance.
Pulsed external magnetic fields increase the deposition rate in reactive HiPIMS while preserving stoichiometry: An application to amorphous HfO2
Authors: Ganesan R. , Treverrow B. , Denniss P. , McCulloch D. G. , McKenzie D. R. , Bilek M. M. M.
Published: September 2016

We compare the use of externally applied pulsed and steady magnetic fields for the enhancement of deposition rate in reactive High Power Impulse Magnetron Sputtering (HiPIMS), using the deposition of amorphous hafnium oxide (a-HfO2) on Si as an example. The external magnetic fields were applied by a solenoidal coil, placed above the magnetron target. In the case of a steady magnetic field, a higher voltage was required to initiate the HiPIMS discharge, a longer delay time was observed for current onset, and the films became substoichiometric. For the pulsed magnetic field, film stoichiometry was maintained under all applied external magnetic field strengths. Varying the duration and delay times of the magnetic field after the application of HiPIMS voltage pulse revealed that the afterglow of the plasma between HiPIMS pulses was actively quenched by the presence of the magnetic field. Therefore, the optimum operation with the highest plasma density was obtained by applying the external magnetic field only when the plasma was established and removing it at the end of the HiPIMS pulse. A model to explain the findings is presented in which the target poisoning by oxide formation is determined by the conditions in the afterglow. We describe an approach to achieve maximum deposition rate while maintaining film stoichiometry and high film quality. Amorphous HfO2 films with leakage current through the film of less than 5 × 10−5 A/cm2 at 0.1 MV/cm were obtained at the maximum deposition rate. The refractive index, at a wavelength of 500 nm, of the film prepared with pulsed magnetic field was 2.05 with a very low extinction coefficient of 8 × 10−5.
Modified gravitational instability of degenerate and non-degenerate dusty plasma
Authors: Jain Shweta , Sharma Prerana
Published: September 2016

The gravitational instability of strongly coupled dusty plasma (SCDP) is studied considering degenerate and non-degenerate dusty plasma situations. The SCDP system is assumed to be composed of the electrons, ions, neutrals, and strongly coupled dust grains. First, in the high density regime, due to small interparticle distance, the electrons are considered degenerate, whereas the neutrals, dust grains, and ions are treated non-degenerate. In this case, the dynamics of inertialess electrons are managed by Fermi pressure and Bohm potential, while the inertialess ions are by only thermal pressure. Second, in the non-degenerate regime, both the electrons and ions are governed by the thermal pressure. The generalized hydrodynamic model and the normal mode analysis technique are employed to examine the low frequency waves and gravitational instability in both degenerate and non-degenerate cases. The general dispersion relation is discussed for a characteristic timescale which provides two regimes of frequency, i.e., hydrodynamic regime and kinetic regime. Analytical solutions reveal that the collisions reduce the growth rate and have a strong impact on structure formation in both degenerate and non-degenerate circumstances. Numerical estimation on the basis of observed parameters for the degenerate and non-degenerate cases is presented to show the effects of dust-neutral collisions and dust effective velocity in the presence of polarization force. The values of Jeans length and Jeans mass have been estimated for degenerate white dwarfs as Jeans length LJ=1.3×105 cm and Jeans mass MJ=0.75×10−3M⊙ and for non-degenerate laboratory plasma Jeans length LJ=6.86×1016 cm and Jeans mass MJ=0.68×1010M⊙. The stability of the SCDP system is discussed using the Routh-Hurwitz criterion.