bluuebunny/crossref_metadata_2025 huggingface dataset:
Polymorphs of two dimensional phosphorus and arsenic: insight from an evolutionary search
Authors: Nahas Suhas , Bajaj Akash , Bhowmick Somnath
Published: April 2017

Using an evolutionary algorithm, in conjunction with density functional theory (DFT) based electronic, ionic and cell relaxation, we perform an extensive search for the crystal structures of possible two dimensional (2D) allotropes of phosphorus and arsenic.
Atomic layer deposition of Cu(i) oxide films using Cu(ii) bis(dimethylamino-2-propoxide) and water
Authors: Avila J. R. , Peters A. W. , Li Zhanyong , Ortuño M. A. , Martinson A. B. F. , Cramer C. J. , Hupp J. T. , Farha O. K.
Published: April 2017

To grow films of Cu2O, bis-(dimethylamino-2-propoxide)Cu(ii), or Cu(dmap), is used as an atomic layer deposition precursor using only water vapor as a co-reactant.
Impact and consequences of polyphenols and fructooligosaccharide interplay on gut microbiota in rats
Authors: Zheng Chuan-jin , Liu Rong , Xue Bin , Luo Jianming , Gao Lijuan , Wang Yong , Ou Shiyi , Li Shugang , Peng Xichun
Published: April 2017

Both fructooligosaccharide (FOS) and polyphenols can be individually and directly transferred to the large intestine of mammals and are beneficial for human health as they reshape the composition of gut microbiota.
An efficient and eco-friendly synthesis of 2-pyridones and functionalized azaxanthone frameworks via indium triflate catalyzed domino reaction
Authors: Poomathi N. , Perumal P. T. , Ramakrishna S.
Published: April 2017

A green and efficient one-pot method has been developed for the synthesis of 2-pyridone and functionalized azaxanthone frameworks using indium triflate as an environmentally friendly, reusable catalyst.
An environmentally benign one pot green synthesis of reduced graphene oxide based composites for the enzyme free electrochemical detection of hydrogen peroxide
Authors: Amala George , Saravanan Jayachandran , Jin Yoo Dong , Kim Ae Rhan , Gnana kumar G.
Published: April 2017

An rGO/Ag–Pd nanocomposite prepared by using Arachis hypogaea scrap extract was exploited as an enzyme-free electrochemical probe for the detection of H2O2.
A facile spray pyrolysis method to prepare Ti-doped ZnFe2O4 for boosting photoelectrochemical water splitting
Authors: Guo Yongsheng , Zhang Ningsi , Wang Xin , Qian Qinfeng , Zhang Shiying , Li Zhaosheng , Zou Zhigang
Published: April 2017

A facile spray pyrolysis method was used to prepare high-performance Ti-doped ZnFe2O4 for boosting photoelectrochemical water splitting.
Molecularly imprinted core–shell hybrid microspheres for the selective extraction of vanillin
Authors: Fernandes Rafael S. , Dinc Mehmet , Raimundo Jr Ivo M. , Mizaikoff Boris
Published: April 2017

Molecularly imprinted polymers (MIPs) with a core–shell structure for efficient, reliable, and selective extraction of vanillin via solid-phase extraction (SPE) and incubation methods were developed using a sol–gel process based on (3-aminopropyl)triethoxysilane (APTES) as the functional monomer, tetraethoxysilane (TEOS) as the cross-linker, and vanillin as the template.
Multiplexed gene silencing in living cells and in vivo using a DNAzymes–CoOOH nanocomposite
Authors: Li Na , Li Yanli , Gao Xiaonan , Yu Zhengze , Pan Wei , Tang Bo
Published: April 2017

A novel DNAzyme-based nanocomposite which can simultaneously silence multiple tumor-related genes was developed to significantly enhance gene silencing efficacy.
Silica-encapsulated gold nanoparticle dimers for organelle-targeted cellular delivery
Authors: Cong Vu Thanh , Ly Nguyễn Hoàng , Son Sang Jun , Min Junhong , Joo Sang-Woo
Published: April 2017

Silica-encapsulated gold nanoparticle dimers were self-assembled through a single-insertion process using capillary force and can be utilized as an advanced drug-delivery and sensing platform for organelle-targeting in cancer cells.
Fixation of nitrous oxide by mesoionic and carbanionic N-heterocyclic carbenes
Authors: Eymann Léonard Y. M. , Scopelliti Rosario , Fadaei Farzaneh T. , Cecot Giacomo , Solari Euro , Severin Kay
Published: April 2017

Double fixation of laughing gas (N2O) can be achieved under mild conditions using mesoionic or ditopic carbanionic carbenes.
Arene C–H activation by gold(iii): solvent-enabled proton shuttling, and observation of a pre-metallation Au–arene intermediate
Authors: Rocchigiani L. , Fernandez-Cestau J. , Budzelaar P. H. M. , Bochmann M.
Published: April 2017

Au–C bond cleavage by H+ and C–H activation by Au(iii) are reversible through solvent-enabled proton shuttling. In the absence of a donor solvent, a gold(iii)–arene intermediate is detected.
Rhodium-catalyzed intermolecular [3+3] cycloaddition of vinyl aziridines with C,N-cyclic azomethine imines: stereospecific synthesis of chiral fused tricyclic 1,2,4-hexahydrotriazines
Authors: Zhu Chao-Ze , Feng Jian-Jun , Zhang Junliang
Published: April 2017

A new rhodium-catalyzed intermolecular [3+3] cycloaddition of vinylaziridines with C,N-cyclic azomethine imines has been described to construct enantioenriched 1,2,4-hexahydrotriazines.
The role of thermodynamic stability in the characteristics of the devitrification front of vapour-deposited glasses of toluene
Authors: Ràfols-Ribé Joan , Gonzalez-Silveira Marta , Rodríguez-Tinoco Cristian , Rodríguez-Viejo Javier
Published: April 2017

Glass stability and molecular shape affect the transformation mechanism of vapour deposited glasses.
Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method
Authors: Duan Lili , Feng Guoqiang , Wang Xianwei , Wang Lizhi , Zhang Qinggang
Published: April 2017

A new highly efficient interaction entropy (IE) method combined with the polarized protein-specific charge (PPC) force field is employed to investigate the interaction mechanism of CDK2–ligand binding and the effect of the bridging water.
The effect of chemical ordering and lattice mismatch on structural transitions in phase segregating nanoalloys
Authors: Rossi Kevin , Baletto Francesca
Published: April 2017

We elucidate the effect of lattice mismatch and chemical ordering on structural transitions in bimetallic nanoalloys.
Increased substrate affinity in the Escherichia coli L28R dihydrofolate reductase mutant causes trimethoprim resistance
Authors: Abdizadeh Haleh , Tamer Yusuf Talha , Acar Omer , Toprak Erdal , Atilgan Ali Rana , Atilgan Canan
Published: April 2017

The L28R mutation in DHFR stabilizes DHF by establishing extra hydrogen bonds.
Variable coordination of tris(2-pyridyl)phosphine and its oxide toward M(hfac)2: a metal-specifiable switching between the formation of mono- and bis-scorpionate complexes
Authors: Artem'ev Alexander V. , Kashevskii Alexey V. , Bogomyakov Artem S. , Safronov Alexander Yu. , Sutyrina Anastasiya O. , Telezhkin Anton A. , Sterkhova Irina V.
Published: April 2017

The formation of mono- and bis-scorpionate complexes has been disclosed in reaction of M(hfac)2 with (2-Py)3P = X (X = none, O).
Ca- and Sr-tetrafluoroisophthalates: mechanochemical synthesis, characterization, and ab initio structure determination
Authors: Al-Terkawi Abdal-Azim , Scholz Gudrun , Buzanich Ana Guilherme , Reinsch Stefan , Emmerling Franziska , Kemnitz Erhard
Published: April 2017

New fluorinated Ca- and Sr-based coordination polymers were successfully synthesizedviaa mechanochemical synthesis route by milling of metal hydroxides with tetrafluoroisophthalic acid.
Formation of the intermetalloid cluster [AgSn18]7−– the reactivity of coinage metal NHC compounds towards [Sn9]4−
Authors: Geitner F. S. , Klein W. , Fässler T. F.
Published: April 2017

A series of novel polyanionic coinage metal NHCZintlclusters [NHCDippM(η4-Sn9)]3−are obtained from the reaction of [Sn9]4−with NHCDippMCl (M: Cu, Ag, Au; Dipp: diisopropylphenyl) in liquid ammonia. For M = Ag a larger intermetalloid Ag-bridged nonastannide dimer [(η4-Sn9)Ag(η1-Sn9)]7−forms.
Fractional conversion of microalgae from water blooms
Authors: Zhou Yingdong , Li Linling , Zhang Rui , Hu Changwei
Published: April 2017

Fractional conversion of natural algae cyanobacteria from Taihu Lake was conducted. The raw Taihu Lake algae (TLA) and pretreated samples were pyrolyzed at 290 °C and 450 °C according to the TGA results. Extraction of lipids or saccharides from the TLA was performed as a pretreatment to obtain lipid extracted algae (LEA) or saccharide extracted algae (SEA). The total yields of bio-oil from fractional pyrolysis were 40.9 wt% from TLA, 42.3 wt% from LEA, and 48.5 wt% from SEA. From TLA, the major components of the bio-oil were fatty acids, amides and hydrocarbons (heptadecane) at 290 °C whereas those at 450 °C were phenols and C10–C15hydrocarbons. Following the lipid extraction, acids, amides and indoles accounted for a large proportion at 290 °C, while the main products obtained at 450 °C were phenols, indoles and pyrroles. It is worth mentioning that the yield of bio-oil from the LEA had increased, and the composition of the bio-oil was simplified. Moreover, the average molecular weight of the bio-oil obtained from LEA had decreased. Interestingly, the extraction of saccharides inhibited pyrolysis of the lipids, so the distribution of the bio-oil from SEA changed only a little. Fractional pyrolysis of pretreated microalgae not only increased the bio-oil yield but also improved the quality of the bio-oil.
Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000
Authors: Platero-Prats Ana E. , Li Zhanyong , Gallington Leighanne C. , Peters Aaron W. , Hupp Joseph T. , Farha Omar K. , Chapman Karena W.
Published: April 2017

We explore the dynamic structure and reactivity of Cu species supported on NU-1000. By combining pair distribution function (PDF) analysis and difference envelope density (DED) analysis ofin situsynchrotron-based X-ray scattering data, we simultaneously probe the local structure of supported Cu-species, their distribution within NU-1000 and distortions of the NU-1000 lattice under conditions relevant to catalysis and catalyst activation. These analyses show that atomic layer deposition (ALD) of Cu in NU-1000 (Cu-AIM) leads to the formation of Cu-oxo clusters within the small pores that connect the triangular and hexagonal channels. Exposure of Cu-AIM to a reducing atmosphere at 200 °C produces metallic Cu0of two distinct particle sizes: ∼4 nm nanoparticles and small sub-nanometer clusters. The size of these nanoparticles appears to be constrained by NU-1000 pore dimensions, with evidence of the sub-nanometer clusters being bound within the triangular channels flanked by pyrene rings. This supported Cu0–NU-1000 system is catalytically active for gas-phase ethylene hydrogenation. Exposure of the catalyst to oxidative atmosphere re-oxidises the Cu species to a Cu2O cuprite phase. The dynamic restructuring of the system in different chemical environments underscores the importance of probing these systemsin situ.
Regio- and stereoselective ring-opening reaction of spiro-epoxyoxindoles with ammonia under catalyst-free conditions
Authors: Zhang Bangzhi , Li Yiping , Bao Guangjun , Zhu Gongming , Li Jing , Wang Juanli , Zhang Bao , Sun Wangsheng , Hong Liang , Wang Rui
Published: April 2017

A mild and eco-friendly method was developed for the construction of 3-hydroxy-3-aminomethyloxindolesviathe regio- and stereoselective ring-opening of spiro-epoxyoxindoles.
Visible-light-driven photooxidation of alcohols using surface-doped graphitic carbon nitride
Authors: Zhang Wuyuan , Bariotaki Anna , Smonou Ioulia , Hollmann Frank
Published: April 2017

Carbon-nanodot-doped g-C3N4is used as a photocatalyst to promote the aerobic oxidation of alcohols and oxyfunctionalisation of activated hydrocarbons.
Determination of the isotopic composition of sub-ng amounts of Sr in Antarctic snow by multi-collector ICP-mass spectrometry
Authors: Bazzano Andrea , Latruwe Kris , Grotti Marco , Vanhaecke Frank
Published: April 2017

Determination of the87Sr/86Sr isotope ratio in Antarctic snow by multi-collector ICP-MS can provide useful information on the sources of the atmospheric particulates in present and ancient times.
Microengineered biomimetic ocular models for ophthalmological drug development
Authors: Estlack Zachary , Bennet Devasier , Reid Ted , Kim Jungkyu
Published: April 2017

Recent developments in the eye-on-a-chip platforms for ocular drug testing and possible prospective directions highlight the potential integrations.
Enhanced amperometric sensing using a NiCo2O4/nitrogen-doped reduced graphene oxide/ionic liquid ternary composite for enzyme-free detection of glucose
Authors: Rao Hanbing , Zhang Zhaoyi , Ge Hongwei , Liu Xin , Zou Ping , Wang Xianxiang , Wang Yanying
Published: April 2017

Schematic illustration of the fabrication of NiCo2O4/N-rGO/ILs/GCE.
Synthesis of N-alkyl-3-sulfonylindoles and N-alkyl-3-sulfanylindoles by cascade annulation of 2-alkynyl-N,N-dialkylanilines
Authors: Meesin Jatuporn , Pohmakotr Manat , Reutrakul Vichai , Soorukram Darunee , Leowanawat Pawaret , Kuhakarn Chutima
Published: April 2017

Divergent synthesis of N-alkyl-3-sulfonylindoles and N-alkyl-3-sulfanylindoles from 2-alkynyl-N,N-dialkylanilines and sulfonyl hydrazides has been described.
Impact of cyclic topology: odd–even glass transition temperatures and fluorescence quantum yields in molecularly-defined macrocycles
Authors: Li Kun , Jiang Ganquan , Zhou Feng , Li Lishan , Zhang Zhengbiao , Hu Zhijun , Zhou Nianchen , Zhu Xiulin
Published: April 2017

The topological structure of cyclic-TPEn+1 (n = 1–6) induces odd–even effects on the Tg and AIE behavior, arising from the alternation of intermolecular interactions.
Characterization of Dietzia cercidiphylli C-1 isolated from extra-heavy oil contaminated soil
Authors: Dai Xiaoli , Yan Guangxu , Guo Shaohui
Published: April 2017

Dietzia cercidiphylliC-1 isolated from extra-heavy oil contaminated soil can efficiently degrade extra-heavy oil.
Observation of local changes of “carbon-to-metal ratio” in the growth mechanism of carbon nanostructures grown from FePd-based and Fe3C catalysts by pyrolysis of ferrocene and dichlorocyclooctadiene-palladium mixtures: the crucial role of Cl
Authors: Boi Filippo S. , Xiaotian Zhang , Ivaturi Sameera , He Yi , Wang Shanling
Published: April 2017

We report the observation of an unusual growth mechanism in which a direct transition from a carbon nano-onions morphology to a carbon fiber-like morphology is observed within the same carbon structure.
Local controlled release of simvastatin and PDGF from core/shell microspheres promotes bone regeneration in vivo
Authors: Yan Mingming , Ni Jiangdong , Shen Hongwei , Song Deye , Ding Muliang , Huang Jun
Published: April 2017

Simvastatin is demonstrated to be a potent stimulator for bone formation.
The flame retardancy and smoke suppression effect of a hybrid containing dihydrogen phosphate anion modified reduced graphene oxide/layered double hydroxide on epoxy resin
Authors: Xu Wenzong , Zhang Bingliang , Wang Xiaoling , Wang Guisong
Published: April 2017

The structure of RGO–LDH/P and its effect on flame retardancy of epoxy resin.
Correction: Magnetic Fe3O4@poly(propylene fumarate-co-ethylene glycol) core–shell biomaterials
Authors: Díez-Pascual Ana M. , Díez-Vicente Angel L.
Published: April 2017

Correction for ‘Magnetic Fe3O4@poly(propylene fumarate-co-ethylene glycol) core–shell biomaterials’ by Ana M. Díez-Pascual et al., RSC Adv., 2017, 7, 10221–10234.
Maghemite nanoparticles coated with human serum albumin: combining targeting by the iron-acquisition pathway and potential in photothermal therapies
Authors: Hai J. , Piraux H. , Mazarío E. , Volatron J. , Ha-Duong N. T. , Decorse P. , Lomas J. S. , Verbeke P. , Ammar S. , Wilhelm C. , El Hage Chahine J.-M. , Hémadi M.
Published: April 2017

Human serum albumin (HSA), the most abundant plasma protein in human blood, is a natural transport vehicle with multiple ligand binding sites.
The magnetic strip(s) in the advanced phases of stellar evolution
Authors: Charbonnel C. , Decressin T. , Lagarde N. , Gallet F. , Palacios A. , Aurière M. , Konstantinova-Antova R. , Mathis S. , Anderson R. I. , Dintrans B.
Published: April 2017

Context.Recent spectropolarimetric observations of otherwise ordinary (in terms e.g. of surface rotation and chemical properties) G, K, and M giants have revealed localized magnetic strips in the Hertzsprung-Russell diagram coincident with the regions where the first dredge-up and core helium burning occur.

Aims.We seek to understand the origin of magnetic fields in such late-type giant stars, which is currently unexplained. In analogy with late-type dwarf stars, we focus primarily on parameters known to influence the generation of magnetic fields in the outer convective envelope.

Methods.We compute the classical dynamo parameters along the evolutionary tracks of low- and intermediate-mass stars at various metallicities using stellar models that have been extensively tested by spectroscopic and asteroseismic observations. Specifically, these include convective turnover timescales and convective Rossby numbers, computed from the pre-main sequence (PMS) to the tip of the red giant branch (RGB) or the early asymptotic giant branch (AGB) phase. To investigate the effects of the very extended outer convective envelope, we compute these parameters both for the entire convective envelope and locally, that is, at different depths within the envelope. We also compute the turnover timescales and corresponding Rossby numbers for the convective cores of intermediate-mass stars on the main sequence.

Results.Our models show that the Rossby number of the convective envelope becomes lower than unity in the well-delimited locations of the Hertzsprung-Russell diagram where magnetic fields have indeed been detected.

Conclusions.We show thatα− Ω dynamo processes might not be continuously operating, but that they are favored in the stellar convective envelope at two specific moments along the evolution tracks, that is, during the first dredge-up at the base of the RGB and during central helium burning in the helium-burning phase and early-AGB. This general behavior can explain the so-called magnetic strips recently discovered by dedicated spectropolarimetric surveys of evolved stars.
Synthesis of Orthogonally Protected (±)-3-Amino-4-anilidopiperidines and (±)-3-N-Carbomethoxyfentanyl
Authors: Ivanović Milovan , Jevtić Ivana , Došen-Mićović Ljiljana , Ivanović Evica , Todorović Nina
Published: April 2017

The synthesis of orthogonally protected cis- and trans-3-amino-4-anilidopiperidine derivatives has been accomplished in six steps, starting from readily accessible 4-piperidone derivatives. The last three steps, i.e., N-acylation, Hofmann rearrangement, and carbamate cleavage, involved separated (±)-cis and (±)-trans intermediates. Complete retention of configuration was observed at position 3 of the piperidine ring. Specifically protected positions 1 and 3 at the piperidine scaffold allow for selective deprotection and introduction of diverse substituents at the respective nitrogen sites. The orthogonally protected anilidopiperidines open avenues to potentially pharmacologically active compounds, including opioids and various bivalent ligands for G protein-coupled receptors. In addition, a prototype of a novel class of fentanyl derivatives, possessing a 3-amino group, was synthesized by using the same approach.
Parameters Influencing Tracheostomy Decannulation in Patients Undergoing Rehabilitation after severe Acquired Brain Injury (sABI)
Authors: Perin Cecilia , Meroni Roberto , Rega Vincenzo , Braghetto Giacomo , Cerri Cesare
Published: April 2017

Introduction Tracheostomy weaning in patients who suffered a severe acquired brain injury is often a challenge and decannulation failures are not uncommon.

Objective Our study objective is to describe the decannulation failure rate in patients undergoing rehabilitation following a severe acquired brain injury (sABI); to describe the factors associated with a successful tube weaning.

Methods We conduct a retrospective analysis of charts, consecutively retrieved considering a 3-year window. Variables analyzed were: age, sex, body mass index (BMI), Glasgow Coma Scale (GCS), cause of hospitalization (stroke, trauma, cardiac arrest), date of the pathological event, gap between the index event and the first day of hospitalization, duration of Neurorehabilitation Ward hospitalization, comorbidities, chest morphological alteration, kind of tracheostomy tube used (overall dimension, cap, fenestration), SpO2, presentation and quantification of pulmonary secretion, maximal inspiratory pressure (MIP) and maximal expiratory pressure (MEP), respiratory frequency and pattern, cardiac frequency, presence of spontaneous cough, cough strength, and blood gas analysis.

Results We analyzed 45 tracheostomised sABI patients following stroke, trauma, or cardiac arrest. The weaning success percentage was higher in Head Trauma patients and in patients presenting positive spontaneous cough. Failures seem to be associated with presence of secretions and anoxic brain damage. GCS seemed not related to the decannulation outcome.

Conclusions Parameters that could be used as positive predictors of weaning are: mean expiratory pressure, presence of spontaneous cough, and cough strength. Provoked cough and GCS were not predictive of weaning success.
Persistent Tracheostomy after Organ Preservation Protocol in Patients Treated for Larynx and Hypopharynx Cancer
Authors: Chiesa Estomba Carlos , Betances Reinoso Frank , Martinez Villasmil Virginia , González Cortés Maria , Santidrian Hidalgo Carmelo
Published: April 2017

Introduction Squamous cell carcinoma of the larynx is currently the second most common malignancy of the airway after lung cancer, and hypopharyngeal cancer accounts for fewer than 5% of head and neck cancers. The nonsurgical options for patients with this disease are related to significant long-term toxicities and the need for persistent tracheostomy, which adversely affects the quality of life of these patients.

Objective To evaluate the need for tracheostomy, and the influence of this in the overall and specific survival rates of patients diagnosed with all stages of laryngeal carcinoma treated by chemoradiotherapy.

Methods A retrospective study of patients diagnosed with laryngeal carcinoma was performed according to the criteria of the Union for International Cancer Control (UICC) and the American Joint Committee on Cancer (AJCC) 7th edition, in a tertiary hospital.

Results A total of 21 patients were evaluated, 8 patients required a tracheotomy (31%) during the treatment protocol, 7 (35%) men and 1 (100%) women. According to subsite 4/4 patient with glottis cancer (p ≤ 0.001), 2/10 patients with supra glottis cancer and 2/7 patients with hypopharyngeal cancer. During follow up, just in 1 patient was possible to close the tracheostomy.

Conclusion Persistent tracheostomy dependence after primary chemoradiation increases significantly the morbidity, and decreases the quality of life of those patients. Patients with glottis cancer are prone to need a tracheostomy, but no statistical difference regarding the oncological stage and the need for a tracheostomy were detected. A more thorough selection of the patients is needed to improve the quality of life and reduce permanent tracheostomy dependence.
Verzahnung von Arbeits- und Gesundheitsförderung im Setting – Ergebnisse des Modellprojekts von Bundesagentur für Arbeit und GKV-Spitzenverband
Authors: Bellwinkel Michael , Schreiner-Kürten Karin , Melzer Kathrin
Published: April 2017

Ziel Die Bundesagentur für Arbeit (BA) und die Gesetzliche Krankenversicherung (GKV) haben die Verzahnung von Arbeits- und Gesundheitsförderung erprobt, um durch ein gemeinsames Vorgehen Erwerbslose mit Präventionsangeboten zu erreichen und ihre Beschäftigungsfähigkeit zu erhalten bzw. zu verbessern.

Methodik Die Erwerbslosen wurden in motivierenden Gesundheitsgesprächen für ihre Gesundheit sensibilisiert und auf freiwilliger Basis zu Gesundheitsförderungsangeboten der Krankenkassen vermittelt. Erprobt wurden im Rahmen des Settingansatzes Kommune 3 Ansprache-Varianten, bei denen die Beratung durch die Integrationsfachkräfte der Jobcenter, beauftragte Bildungsträger oder die BA-eigenen Fachdienste erfolgte. Dreh- und Angelpunkt waren die Steuerungsgruppen an den 6 Modellstandorten aus Vertretern des Jobcenters und der Krankenkassen sowie weiteren kommunalen Akteuren.

Ergebnisse Die 3 Ansprachevarianten sowie die durchgeführten Angebote waren durchweg erfolgreich: Die Erwerbslosen nahmen das Beratungsangebot der Jobcenter an; die spezifisch auf Erwerbslose ausgerichteten Präventionsangebote der Krankenkassen haben deutliche Erfolge vor allem bei der Stressreduktion und damit auch beim Erhalt der Beschäftigungsfähigkeit gezeigt.

Schlussfolgerung Durch die Aufnahme wesentlicher Elemente dieses Ansatzes in die Bundesrahmenempfehlungen der Nationalen Präventionskonferenz vom 19.02.2016 ist die Basis für eine Weiterentwicklung und Verbreitung geschaffen.
Die Rolle der anthropologischen Psychiatrie in der Vorbereitungszeit der Psychiatrie-Enquete und Psychiatriereform in der Bundesrepublik Deutschland
Authors: Söhner Felicitas , Becker Thomas , Fangerau Heiner
Published: April 2017

Anliegen Analyse der Wahrnehmung des Einflusses der daseinsanalytisch-anthropologischen Psychiatrie im Vorfeld der Psychiatrie-Enquete in der BRD.

Methode Inhaltsanalyse von Experteninterviews sowie Literaturrecherche.

Ergebnisse Die untersuchten Quellen verweisen auf den Einfluss des anthropologischen Ansatzes auf die Haltung gegenüber psychisch kranken Menschen. Vertreter der anthropologischen Psychiatrie waren aus Zeitzeugensicht wirksam in der Vorbereitung von Enquete und Psychiatriereform.

Schlussfolgerungen Die Ansätze der anthropologischen Psychiatrie wurden im Vorfeld der Psychiatrie-Enquete in der BRD von Psychiatrie-Professionellen rezipiert.
Diagnostizierte Depression und Inanspruchnahme von medizinischen Versorgungs- und Vorsorgeleistungen bei Erwachsenen in Deutschland
Authors: Maske Ulrike , Jaedtke Maren , Luppa Melanie , Riedel-Heller Steffi , Kleiber Dieter , Busch Markus
Published: April 2017

Ziel Untersuchung des Zusammenhangs einer Depressionsdiagnose mit der Inanspruchnahme von Gesundheitsleistungen.

Methode In einer repräsentativen Querschnittstudie Erwachsener (Männer N = 18 675, Frauen N = 24 518) wurde eine diagnostizierte Depression und medizinische Versorgungs- und Vorsorgeleistungen erhoben.

Ergebnisse Eine Depressionsdiagnose war mit einer erhöhten Inanspruchnahme aller Versorgungsleistungen und einzelner Vorsorgeleistungen assoziiert.

Schlussfolgerung Es gibt keinen Hinweis auf eine Unterversorgung bzgl. Vorsorgeleistungen speziell bei Personen mit einer Depressionsdiagnose.
Zonostrophic instability driven by discrete particle noise
Authors: St-Onge D. A. , Krommes J. A.
Published: April 2017

The consequences of discrete particle noise for a system possessing a possibly unstable collective mode are discussed. It is argued that a zonostrophic instability (of homogeneous turbulence to the formation of zonal flows) occurs just below the threshold for linear instability. The scenario provides a new interpretation of the random forcing that is ubiquitously invoked in stochastic models such as the second-order cumulant expansion or stochastic structural instability theory; neither intrinsic turbulence nor coupling to extrinsic turbulence is required. A representative calculation of the zonostrophic neutral curve is made for a simple two-field model of toroidal ion-temperature-gradient-driven modes. To the extent that the damping of zonal flows is controlled by the ion–ion collision rate, the point of zonostrophic instability is independent of that rate.
Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions
Authors: Ringe Stefan , Oberhofer Harald , Reuter Karsten
Published: April 2017

Implicit solvation calculations based on a Stern-layer corrected size-modified Poisson-Boltzmann (SMPB) model are an effective approach to capture electrolytic effects in first-principles electronic structure calculations. For a given salt solution, they require a range of ion-specific parameters, which describe the size of the dissolved ions as well as thickness and shape of the Stern layer. Out of this defined parameter space, we show that the Stern layer thickness expressed in terms of the solute’s electron density and the resulting ionic cavity volume completely determine ion effects on the stability of neutral solutes. Using the efficient SMPB functionality of the full-potential density-functional theory package FHI-aims, we derive optimized such Stern layer parameters for neutral solutes in various aqueous monovalent electrolytes. The parametrization protocol relies on fitting to reference Setschenow coefficients that describe solvation free energy changes with ionic strength at low to medium concentrations. The availability of such data for NaCl solutions yields a highly predictive SMPB model that allows to recover the measured Setschenow coefficients with an accuracy that is comparable to prevalent quantitative regression models. Correspondingly derived SMPB parameters for other salts suffer from a much scarcer experimental data base but lead to Stern layer properties that follow a physically reasonable trend with ionic hydration numbers.
High pressure band gap modification of LiCaAlF6
Authors: Shimizu Toshihiko , Luong Mui Viet , Cadatal-Raduban Marilou , Empizo Melvin John F. , Yamanoi Kohei , Arita Ren , Minami Yuki , Sarukura Nobuhiko , Mitsuo Nakai , Azechi Hiroshi , Pham Minh Hong , Nguyen Hung Dai , Ichiyanagi Kouhei , Nozawa Shunsuke , Fukaya Ryo , Adachi Shin-ichi , Nakamura Kazutaka G. , Fukuda Kentaro , Kawazoe Yoshiyuki , Steenbergen Krista G. , Schwerdtfeger Peter
Published: April 2017

First-principles density functional calculations together with experimental measurements demonstrate that pressure (uniform and uniaxial) increases the band gap of a perfect lithium hexafluoroaluminate (LiCaAlF6, LiCAF) crystal. As fluoride crystals can be highly transmitting at vacuum ultraviolet wavelengths, crystal modifications that further increase the band gap are highly sought after for future Vacuum ultraviolet applications. Through an extensive series of density functional theory simulations, we demonstrate that the band gap increases monotonically from 12.2 eV to 14.1 eV with the application of uniform pressure. Through joint theoretical and experimental investigation, we explore different uniaxial compressions that can be achieved through cutting-edge laser-shock compression. We find that uniaxial pressure also increases the LiCAF band gap by 0.3 and 0.4 eV for a- and c-axis compressions, respectively.
Nucleation of urea from aqueous solution: Structure, critical size, and rate
Authors: Mandal Taraknath , Larson Ronald G.
Published: April 2017

Using fully atomistic simulations, we find that the structure of the critical urea crystal nucleus (monoclinic, four molecules per unit cell) in an aqueous solution differs from the known crystal structure of bulk urea (orthorhombic, two molecules per unit cell). Following a frequently used “seeding technique” combined with the classical nucleation theory, we also find that at room temperature the critical nucleus is very large (containing ∼530 molecules) and the nucleation rate is very slow (∼5×10−24cm−3s−1), suggesting that the homogeneous nucleation of urea is improbable at room temperature.
Langmuir wave filamentation in the kinetic regime. II. Weak and strong pumping of nonlinear electron plasma waves as the route to filamentation
Authors: Silantyev Denis A. , Lushnikov Pavel M. , Rose Harvey A.
Published: April 2017

We consider two kinds of pumped Langmuir waves (LWs) in the kinetic regime, kλD≳0.2, where k is the LW wavenumber and λD is the Debye length, driven to finite amplitude by a coherent external potential whose amplitude is either weak or strong. These dynamically prepared nonlinear LWs develop a transverse (filamentation) instability whose nonlinear evolution destroys the LW's transverse coherence. Instability growth rates in the weakly pumped regime are the same as those of Bernstein-Greene-Kruskal modes considered in Part I (D. A. Silantyev et al., Phys. Plasmas 24, 042104 (2017)), while strongly pumped LWs have higher filamentation grow rates.
Dominant conformer of tetrahydropyran-2-methanol and its clusters in the gas phase explored by the use of VUV photoionization and vibrational spectroscopy
Authors: Zhan Huaqi , Hu Yongjun , Wang Pengchao , Chen Jiaxin
Published: April 2017

Tetrahydropyran-2-methanol (THPM) is a typical alcohol containing a six-member cyclic ether, which can be considered as the model molecule of cyclic sugar. Herein, vacuum ultraviolet (VUV) photodissociation spectroscopy is employed to study fragmentation pathways and infrared (IR) plus VUV photoionization spectroscopy to investigate the structures of neutral THPM and its clusters with the size up to the trimer. Qualitative structural assignments are confirmed for the neutral species and ions based on MP2/aug-cc-pVTZ and ωB97X-D/cc-pVTZ calculations. The fragment cations at m/z = 84, 85, and 98 arise by the losing of CH2OH, CH3OH, and H2O from the monomer, respectively, as a result of C–C bond and C–O bond dissociation under the VUV (118 nm) radiation. It is found that the loss of CH3OH and H2O involves hydrogen transfer from the CH2 group to the dissociating CH2 and OH groups. Comparing the observed and calculated spectra of the monomer THPM, it suggests that the conformer containing a chair tetrahydropyran ring and an intramolecular hydrogen bond would be dominantly survived in a supersonic beam. Moreover, the IR spectra of larger clusters n > 1 (n = 2, 3) show only the broad hydrogen bonded OH stretch mode, and thus these larger clusters would form a closed-cyclic structure, where all OH groups are participating in hydrogen bonding. Partially the CH stretch positions of THPM clusters do not change significantly with the increasing of cluster size, thus the CH and CH2 groups are not involved in H-bonding interactions.
Phase-field modeling of mixing/demixing of regular binary mixtures with a composition-dependent viscosity
Authors: Lamorgese A. , Mauri R.
Published: April 2017

We simulate the mixing (demixing) process of a quiescent binary liquid mixture with a composition-dependent viscosity which is instantaneously brought from the two-phase (one-phase) to the one-phase (two-phase) region of its phase diagram. Our theoretical approach follows a standard diffuse-interface model of partially miscible regular binary mixtures wherein convection and diffusion are coupled via a nonequilibrium capillary force, expressing the tendency of the phase-separating system to minimize its free energy. Based on 2D simulation results, we discuss the influence of viscosity ratio on basic statistics of the mixing (segregation) process triggered by a rapid heating (quench), assuming that the ratio of capillary to viscous forces (a.k.a. the fluidity coefficient) is large. We show that, for a phase-separating system, at a fixed value of the fluidity coefficient (with the continuous phase viscosity taken as a reference), the separation depth and the characteristic length of single-phase microdomains decrease monotonically for increasing values of the viscosity of the dispersed phase. This variation, however, is quite small, in agreement with experimental results. On the other hand, as one might expect, at a fixed viscosity of the dispersed phase both of the above statistics increase monotonically as the viscosity of the continuous phase decreases. Finally, we show that for a mixing system the attainment of a single-phase equilibrium state by coalescence and diffusion is retarded by an increase in the viscosity ratio at a fixed fluidity for the dispersed phase. In fact, for large enough values of the viscosity ratio, a thin film of the continuous phase becomes apparent when two drops of the minority phase approach each other, which further retards coalescence.
High frequency out-of-plane oscillation with large cone angle in mag-flip spin torque oscillators for microwave assisted magnetic recording
Authors: Bosu S. , Sepehri-Amin H. , Sakuraba Y. , Kasai S. , Hayashi M. , Hono K.
Published: April 2017

We investigated spin torque induced magnetization dynamics in the mag-flip spin torque oscillators (STOs) of diameters D from 29 to 96 nm comprising of an in-plane magnetized field generation layer (FGL) Fe67Co33 (7 nm) with high saturation magnetization, μ0Ms ∼ 2.3 T, and perpendicular FePt(10 nm)/Co2FeGa0.5Ge0.5(3 nm) highly spin polarized spin injection layers. Out-of-plane high frequency, f ∼ 21–26 GHz, spin torque induced oscillation with a large cone angle in FGL was observed under nearly perpendicular external magnetic field μ0Hext of 1.1 T for the pillar D of 29 and 42 nm. Our micromagnetic simulation results indicated that ac magnetic fields of about 0.15 to 0.2 T are obtainable from the STOs having the same stacking structure and size as the experiment, which is large enough for the applications to microwave assisted magnetic recording technology.
Thermodynamics of two-dimensional Yukawa systems across coupling regimes
Authors: Kryuchkov Nikita P. , Khrapak Sergey A. , Yurchenko Stanislav O.
Published: April 2017

Thermodynamics of two-dimensional Yukawa (screened Coulomb or Debye-Hückel) systems is studied systematically using molecular dynamics (MD) simulations. Simulations cover very broad parameter range spanning from weakly coupled gaseous states to strongly coupled fluid and crystalline states. Important thermodynamic quantities, such as internal energy and pressure, are obtained and accurate physically motivated fits are proposed. This allows us to put forward simple practical expressions to describe thermodynamic properties of two-dimensional Yukawa systems. For crystals, in addition to numerical simulations, the recently developed shortest-graph interpolation method is applied to describe pair correlations and hence thermodynamic properties. It is shown that the finite-temperature effects can be accounted for by using simple correction of peaks in the pair correlation function. The corresponding correction coefficients are evaluated using MD simulation. The relevance of the obtained results in the context of colloidal systems, complex (dusty) plasmas, and ions absorbed to interfaces in electrolytes is pointed out.
Structure and dynamics of a silica melt in neutral confinement
Authors: Geske Julian , Drossel Barbara , Vogel Michael
Published: April 2017

We analyze the effects of spatial confinement on viscous silica using molecular dynamics simulations. For this purpose, we prepare a silica melt in a cylindrical pore, which is produced by pinning appropriate fractions of silicon and oxygen atoms in a bulk system after an equilibration period. In this way, the structure of the confined silica melt remains unaffected, while the confinement has a strong impact on the dynamics. We find that the structural relaxation of viscous silica is slowed down according to a double exponential law when approaching the pore wall. Moreover, we observe that static density correlations exist in the vicinity of the pore wall. Based on these effects, we determine dynamical and structural length scales of the silica melt. Both length scales show a similar increase upon cooling, with values on the order of the next-neighbor distances in the studied temperature range. Interestingly, we find no evidence that the growth of the length scales is affected by a fragile-to-strong transition of the silica melt. This observation casts serious doubts on the relevance of these length scales for the structural relaxation, at least for the studied glass former.
A star tracker on-orbit calibration method based on vector pattern match
Authors: Li Jian , Xiong Kun , Wei Xinguo , Zhang Guangjun
Published: April 2017

On-orbit calibration is aimed at revising the star trackers’ measurement model parameters and maintaining its attitude accuracy. The performance of existing calibration methods is quite poor. Among all the model parameters, the estimation of the principal point location is very challenging due to its vulnerability against measurement errors, yet, that it is the only parameter depicting the optical axis’ projecting position on the image plane makes it of great significance. Its estimation error adds fixed bias to the output attitudes. Based on the criterion of vector pattern match, an on-orbit calibration method is proposed. The principal point location is estimated according to the criterion first. The other model parameters are updated by maximum likelihood method, and measures of multiple succeeding frames optimization and star density weight are adopted in the method to guarantee the estimation of robustness. Simulation and night sky observation results proved the validity of the proposed method. In the simulation with a poor initial guess of the principal point location, novel method’s result is better than the least square method and Samaan’s method.
Continuum model for hydrogen pickup in zirconium alloys of LWR fuel cladding
Authors: Wang Xing , Zheng Ming-Jie , Szlufarska Izabela , Morgan Dane
Published: April 2017

A continuum model for calculating the time-dependent hydrogen pickup fractions in various Zirconium alloys under steam and pressured water oxidation has been developed in this study. Using only one fitting parameter, the effective hydrogen gas partial pressure at the oxide surface, a qualitative agreement is obtained between the predicted and previously measured hydrogen pickup fractions. The calculation results therefore demonstrate that H diffusion through the dense oxide layer plays an important role in the hydrogen pickup process. The limitations and possible improvement of the model are also discussed.
Superheating of monolayer ice in graphene nanocapillaries
Authors: Zhu YinBo , Wang FengChao , Wu HengAn
Published: April 2017

The freezing and melting of low-dimensional materials, either via a first-order phase transition or without any discontinuity in thermodynamic, still remain a matter of debate. Melting (superheating) in two-dimensional (2D) ice is fundamentally different from that in bulk counterpart. Here, we perform comprehensive molecular dynamics simulations of the superheating of monolayer ice in graphene nanocapillaries to understand the nature of melting transition in 2D water/ice. We find four different superheating (melting) scenarios can happen in the superheating of monolayer square-like ice, which are closely related to the lateral pressure and the channel width. The anomalous two-stage melting transition with arisen coexistence phase is found, which reveals the unknown extraordinary characteristics of melting in 2D water/ice. Under ultrahigh lateral pressure, the intermediate monolayer triangular amorphous ice will be formed during the superheating of monolayer square-like ice with both continuous-like and first-order phase transitions. Whereas, under low lateral pressure, the melting in monolayer square-like ice manifests typical discontinuity with notable hysteresis-loop in potential energy during the heating/cooling process. Moreover, we also find that highly puckered monolayer square-like ice can transform into bilayer AB-stacked amorphous ice with square pattern in the superheating process. The superheating behavior under high lateral pressure can be partly regarded as the compression limit of superheated monolayer water. The intrinsic phenomena in our simulated superheating of monolayer ice may be significant for understanding the melting behavior in 2D water/ice.
High temperature efficient, stable Si wafer-based selective solar absorbers
Authors: Tian Hao , Zhou Zhiguang , Liu Tianran , Karina Cindy , Guler Urcan , Shalaev Vladimir , Bermel Peter
Published: April 2017

Creating selective solar absorber systems using simple, stable structures capable of surviving high temperatures is essential for widespread adoption of efficient, high-temperature solar thermal technologies. In this study, semiconductor-metal tandem selective solar absorbers based on commercially available Si wafers are fabricated and measured at different high temperatures. High selectivity of the devices is obtained at temperature as high as 490 °C, and the structure is demonstrated to be mechanically and thermally stable even at slightly higher temperatures (up to 535 °C). Increased free carrier absorption and lattice absorption of Si are observed at elevated temperatures, which raise thermal re-radiation dramatically. In order to mitigate this effect, a thin Si film-based selective absorber has also been computationally designed and optimized, which is predicted to exhibit even higher thermal transfer efficiency (60–70%) at a wide range of solar concentrations (20–100 suns). The simple structure combined with the mechanical and thermal stability enables the low-cost Si substrate-based selective solar absorber to find wide applications in solar thermal energy conversion systems.
Modeling of electron tunneling through a tilted potential barrier
Authors: Tuomisto Noora , Zugarramurdi Asier , Puska Martti J.
Published: April 2017

Tunnel junctions are interesting for both studying fundamental physical phenomena and providing new technological applications. Modeling of the tunneling current is important for understanding the tunneling processes and interpreting experimental data. In this work, the tunneling current is modeled using the Tsu-Esaki formulation with numerically calculated transmission. The feasibility of analytical formulae used for fitting experimental results is studied by comparing them with this model. The Tsu-Esaki method with numerically calculated transmission provides the possibility to calculate tunneling currents and fit experimental I–V curves for wide bias voltage and barrier width ranges as opposed to the more restricted analytical formulae. I–V curve features typical of tilted barrier structures are further analyzed to provide insight into the question, which of the phenomena can be explained with this simple barrier model. In particular, a small change in the effective barrier width is suggested as a possible explanation for experimental I–V curve features previously interpreted by a change in the tilt and height of the barrier.
Reactive nanolaminate pulsed-laser ignition mechanism: Modeling and experimental evidence of diffusion limited reactions
Authors: Yarrington C. D. , Abere M. J. , Adams D. P. , Hobbs M. L.
Published: April 2017

Al/Pt nanolaminates with a bilayer thickness (tb, width of an Al/Pt pair-layer) of 164 nm were irradiated with single laser pulses with durations of 10 ms and 0.5 ms at 189 W/cm2 and 1189 W/cm2, respectively. The time to ignition was measured for each pulse, and shorter ignition times were observed for the higher power/shorter pulse width. Videographic images of the irradiated area shortly after ignition show a non-uniform radial brightness for the longer pulse, while the shorter pulse shows uniform brightness. A diffusion-limited single step reaction mechanism was implemented in a finite element package to model the progress from reactants to products at both pulse widths. The model captures well both the observed ignition delay and qualitative observations regarding the non-uniform radial temperature.