bluuebunny/crossref_metadata_2025_split huggingface dataset:
Entropy production in a box: Analysis of instabilities in confined hydrothermal systems
Authors: Börsing N. , Wellmann J. F. , Niederau J. , Regenauer‐Lieb K. 
Published: August 2017

AbstractWe evaluate if the concept of thermal entropy production can be used as a measure to characterize hydrothermal convection in a confined porous medium as a valuable, thermodynamically motivated addition to the standard Rayleigh number analysis. Entropy production has been used widely in the field of mechanical and chemical engineering as a way to characterize the thermodynamic state and irreversibility of an investigated system. Pioneering studies have since adapted these concepts to natural systems, and we apply this measure here to investigate the specific case of hydrothermal convection in a “box‐shaped” confined porous medium, as a simplified analog for, e.g., hydrothermal convection in deep geothermal aquifers. We perform various detailed numerical experiments to assess the response of the convective system to changing boundary conditions or domain aspect ratios, and then determine the resulting entropy production for each experiment. In systems close to the critical Rayleigh number, we derive results that are in accordance to the analytically derived predictions. At higher Rayleigh numbers, however, we observe multiple possible convection modes, and the analysis of the integrated entropy production reveals distinct curves of entropy production that provide an insight into the hydrothermal behavior in the system, both for cases of homogeneous materials, as well as for heterogeneous spatial material distributions. We conclude that the average thermal entropy production characterizes the internal behavior of hydrothermal systems with a meaningful thermodynamic measure, and we expect that it can be useful for the investigation of convection systems in many similar hydrogeological and geophysical settings.
Do we need a new CT scan for retreatment of intracranial SRS patients?
Authors: Wiant David , Manning Matthew , Koch Kyle , Maurer Jacqueline , Hayes Lane , Liu Han , Shang Qingyang , Sintay Benjamin 
Published: August 2017

AbstractPurposeTo determine if the treatment planning computed tomography scan (CT) from an initial intracranial stereotactic radiosurgery (SRS) treatment can be used for repeat courses of SRS.Methods and materialsTwenty‐five patients with 40 brain metastases that received multiple courses of SRS were retrospectively studied. Magnetic resonance scans from repeat SRS (rMR) courses were registered to CT scans from the initial SRS (iCT) and repeat SRS (rCT). The CT scans were then registered to find the displacement of the rMR between iCT and rCT registrations. The distance from each target to proximal skull surface was measured in 16 directions on each CT scan after registration. The mutual information (MI) coefficients from the registration process were used to evaluate image set similarity. Targets and plans from the rCTs were transferred to the iCTs, and doses were recalculated on the iCT for repeat plans. The two dose distributions were compared through 3D gamma analysis.ResultsThe magnitude of the mean linear translations from the MR registrations was 0.6 ± 0.3 mm. The mean differences in distance from target to skull on a per target basis were 0.3 ± 0.2 mm. The MI was 0.582 ± 0.042. Registration between a comparison group of 30 CT scans that had the same data resampled and 30 scans that were intercompared with different patients gave MI = 0.721 ± 0.055 and MI = 0.359 ± 0.031, respectively. The mean gamma passing rates were 0.997 ± 0.007 for 1 mm/1% criteria.ConclusionsThe rMR can be aligned to the iCT to accurately define targets. The skull shows minimal change between scans so the iCT can be used for set‐up at repeat treatments. The dosimetry provided by the iCT dose calculation is adequate for repeat SRS. Treatment based on iCT is feasible.
“Ductile” Fracture of Metallic Glass Nanolaminates
Authors: Fan Zhe , Li Jin , Yang Yingchao , Wang Jian , Li Qiang , Xue Sichuang , Wang Haiyan , Lou Jun , Zhang Xinghang 
Published: August 2017

AbstractMost metallic glasses are brittle as deformation induces low‐density sporadic shear bands and severe shear localization proceeding catastrophic failure. Here, it is demonstrated that the introduction of crystalline nanolayers with appropriate dimension can substantially suppress shear localization in metallic glasses, as manifested by ubiquitous ductile dimples in amorphous phase. Furthermore, dimple sizes can be tailored by tuning the dimension of layer thickness. Additionally unlike instantaneous crack propagation occurring in most metallic glasses, crack propagation occurs in a highly periodic and “zigzag” fashion, and shows clear size dependence for metallic glass nanolaminates. Thus, it is a promising approach to promote ductility in metallic glasses while maintaining high strength by synthesizing metallic glass nanolaminates with certain layer thickness. Molecular dynamics simulations demonstrate that crystalline/amorphous interfaces can block crack propagation in crystalline layers and delocalize strain in amorphous layers, and suggest that “zigzag” crack propagation could be achieved through dislocation slips in crystalline layers.
Olefins from Natural Gas by Oxychlorination
Authors: Zichittella Guido , Aellen Nicolas , Paunović Vladimir , Amrute Amol P. , Pérez‐Ramírez Javier 
Published: August 2017

AbstractEthylene and propylene are the key building blocks of the chemical industry, but current processes are unable to close the growing gap between demand and manufacture. Reported herein is an exceptional europium oxychloride (EuOCl) catalyst for the selective (≥95 %) production of light olefins from ethane and propane by oxychlorination chemistry, thus achieving yields of ethylene (90 %) and propylene (40 %) unparalleled by any existing olefin production technology. Moreover, EuOCl is able to process mixtures of methane, ethane, and propane to produce the olefins, thereby reducing separation costs of the alkanes in natural gas. Finally, the EuOCl catalyst was supported on suitable carriers and evaluated in extrudate form, and preserves performance for >150 h under realistic process conditions.
Self‐Regulated and Temporal Control of a “Breathing” Microgel Mediated by Enzymatic Reaction
Authors: Che Hailong , Buddingh' Bastiaan C. , van Hest Jan C. M. 
Published: August 2017

AbstractNaturally occurring systems have the ability to self‐regulate, which plays a key role in their structural and functional adaptation. The autonomous behavior in living systems is biocatalytically controlled by the continuous consumption of energy to remain in a non‐equilibrium condition. In this work, we show the construction of a self‐regulated “breathing” microgel that uses chemical fuels to keep the system in the out‐of‐equilibrium state. The enzyme urease is utilized to program a feedback‐induced pH change, which in turn tunes the size switch and fluorescence intensity of the microgel. A continuous supply of chemical fuels to the system allows the process to be reversible. This microgel with tunable autonomous properties provides insights into the design of artificial systems and dynamic soft materials.
Phosphorus‐containing thermoplastic poly(ether ester) elastomers showing intrinsic flame retardancy
Authors: Kim Seonggyun , Linh Pham Thi Thuy , Kang Jaeryeon , Kim Il 
Published: August 2017

ABSTRACTA series of poly(ether ester) thermoplastic elastomers (TPEEs) are synthesized by a one‐pot, two‐step method: (1) transesterification of dimethyl‐2,6‐naphthalenedicarboxylate with 1,4‐butanediol (BDO) as chain extender (CE), followed by (2) low‐pressure melt polycondensation with poly(tetramethylene ether glycol) as a soft segment in the presence of Ti(OBu)4 as a catalyst. In order to design phosphorous‐containing flame‐retardant TPEEs, hydroxyl‐terminated isobutylbis(hydroxypropyl)phosphine oxide (IHPO) is integrated into the polymer backbone as the second CE, modulating the IHPO content up to 30% with respect to BDO. The resultant TPEEs are systematically characterized using various spectral, thermal, and mechanical analyses. An increase in phosphorus content in the polymer backbone enhances the flame retardancy of TPEE, adapting them as promising halogen‐free self‐extinguishing thermoplastic elastomers without losing their elastomeric properties. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45478.
Size effect of charcoal particles on the properties of bamboo charcoal/ultra‐high molecular weight polyethylene composites
Authors: Li Suiyi , Wang Haiying , Chen Chuchu , Li Xiaoyan , Deng Qiaoyun , Gong Meng , Li Dagang 
Published: August 2017

ABSTRACTThis study was aimed at examining the size effect of charcoal particles on the properties of bamboo charcoal (BC)/ultra‐high molecular weight polyethylene (UHMWPE) composites. Four types of BC with various particle sizes were mixed with UHMWPE using a twin‐screw extruder. It was found that the melting temperature and crystallinity of the composites were slightly decreased with the addition of BC. The incorporation of BC remarkably improved the tensile properties and creep resistance of UHMWPE, and the particle size of BC strongly affected the properties of BC/UHMWPE composites. The BC with lowest particle size exhibited best reinforcement, where the tensile strength and Young's modulus were increased by 385% and 517% compared with neat UHMWPE. The composites with 70 wt % BC possessed conductivities of 16.8, 14.1, 13.5, and 10.9 S/m. The storage modulus and glass transition temperature of the composites also increased with the addition of BC. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45530.
Varus Thrust and Incident and Progressive Knee Osteoarthritis
Authors: Sharma Leena , Chang Alison H. , Jackson Rebecca D. , Nevitt Michael , Moisio Kirsten C. , Hochberg Marc , Eaton Charles , Kwoh C. Kent , Almagor Orit , Cauley Jane , Chmiel Joan S. 
Published: August 2017

ObjectiveTo determine if varus thrust, a bowing out of the knee during gait (i.e., the first appearance or worsening of varus alignment during stance), is associated with incident and progressive knee osteoarthritis (OA), we undertook an Osteoarthritis Initiative ancillary study. We further considered hypothesized associations adjusted for static alignment, anticipating some attenuation.MethodsGait was observed for the presence of thrust by 1 of 2–3 examiners per study site at 4 sites. In eligible knees, incident OA was defined as subsequent incident Kellgren/Lawrence grade ≥2, whole‐ and partial‐grade medial joint space narrowing (JSN), and annualized loss of joint space width (JSW); progression was defined as medial JSN and JSW loss. Outcome measures were assessed for up to 7 years of follow‐up. Analyses were knee‐level, using multivariable logistic and linear regression with generalized estimating equations to account for between‐limb correlation.ResultsThe incident OA sample included 4,187 knees (2,610 persons); the progression sample included 3,421 knees (2,284 persons). In knees with OA, thrust was associated with progression as assessed by each outcome measure, with adjustment for age, sex, body mass index, and pain on the Western Ontario and McMaster Universities Osteoarthritis Index (WOMAC) pain subscale. In knees without OA, varus thrust was not associated with incident OA or other outcomes. After adjustment for alignment, the thrust–progression association was attenuated, but an independent association persisted for partial‐grade JSN and JSW loss outcome models. WOMAC pain and alignment were consistently associated with all outcome measures. Within the stratum of varus knees, thrust was associated with an increased risk of progression.ConclusionVarus thrust visualized during gait is associated with knee OA progression and should be a target of intervention development.
SEC‐SAXS and HDX‐MS: A powerful combination. The case of the calcium‐binding domain of a bacterial toxin
Authors: O'Brien Darragh P. , Brier Sébastien , Ladant Daniel , Durand Dominique , Chenal Alexandre , Vachette Patrice 
Published: August 2017

AbstractSmall‐angle X‐ray scattering (SAXS) is a relatively simple experimental technique that provides information on the global conformation of macromolecules in solution, be they fully structured, partially, or extensively unfolded. Size exclusion chromatography in line with a SAXS measuring cell considerably improves the monodispersity and ideality of solutions, the two main requirements of a “good” SAXS sample. Hydrogen/deuterium exchange monitored by mass spectrometry (HDX‐MS) offers a wealth of information regarding the solvent accessibility at the local (peptide) level. It constitutes a sensitive probe of local flexibility and, more generally, of structural dynamics. The combination of both approaches presented here is very powerful, as illustrated by the case of RD, a calcium‐binding protein that is part of a bacterial virulence factor.
Erweiterung des Seehafens Wismar
Authors: Günzl Tobias 
Published: August 2017

AbstractDie neue Hafenfläche des Seehafens Wismar mit Liegeplätzen für Massengutschiffe ist etwa so groß wie sechs Fußballfelder. Es ist aktuell das größte Kaimauerbauvorhaben im Bereich der deutschen Ostseeküste. Inros Lackner ist als Generalplaner auf die Durchführung komplexer und fachübergreifender Planungen spezialisiert. Die vielseitigen Anforderungen der Hafenerweiterung umfassen alle Komponenten des Hafenbaus – Spundwandbau, Nassbaggerung, Bodenverbesserungs‐ und Konsolidierungsmaßnahmen, Spülfeldbetrieb, Betonbau, Gleis‐ und Flächenbau. 2018 soll die Hafenerweiterung abgeschlossen werden.
Detection of Correlated Protein Backbone and Side‐Chain Angle Fluctuations
Authors: Fenwick R. Bryn , Vögeli Beat 
Published: August 2017

AbstractNMR methods for the characterization of local protein motions have attained a high level of sophistication. Measurement of the synchronization between those motions, however, poses a serious challenge. Such correlated motions are one of the underlying mechanisms for the propagation of local changes to remote sites and as such for information transfer. Here, we demonstrate the experimental detection of the synchronization of motion over an intermediate range. To that purpose, we designed pulse sequences for the measurement of cross‐correlated relaxation between the backbone HN−N and side‐chain Hβ−Cβ dipoles in Ile, Thr, and Val in the protein GB3. These bonds are related through two and three intervening dihedral angles. We show that the correlated motions inherent in a structural ensemble obtained from a large and diverse array of NMR probes are in excellent agreement with our measurements.
Effects of cognitive‐behavioural therapy (CBT) and positive psychological intervention (PPI) on female offenders with psychological distress in Hong Kong
Authors: Mak Vivian W.M. , Chan Calais K.Y. 
Published: August 2017

AbstractBackgroundDespite rapid growth in the female prison population, there is little research on effectiveness of psychological interventions for them.AimsTo test the hypotheses that (1) each of two psychological interventions administered separately – cognitive behavioural therapy (CBT) or positive psychology intervention (PPI) – would be more effective than ‘treatment‐as‐usual’ alone in reducing psychological distress and enhancing psychological well‐being; (2) outcomes would differ according to intervention; and (3) combining the interventions would be more effective than delivering either alone.MethodsWe recruited 40 women in a special Hong Kong prison unit for female offenders with psychological distress. Half of them received eight sessions of CBT followed by eight sessions of PPI; the other half received the same interventions in the reverse order. We recruited another 35 women who received only ‘treatment as usual’ (TAU) in the same unit. We used various clinical scales to assess the women's psychological distress or well‐being before and after the interventions or at similar time points for the comparison women.ResultsAll intervention group women showed a significant reduction in psychological distress and enhancement in psychological well‐being after each intervention alone compared to the TAU women. There were no significant differences between CBT and PPI in this respect. Receiving both treatments, however, did yield significantly more improvement than either intervention alone in reducing depressive thoughts and enhancing global judgement of life satisfaction, self‐perceived strengths and hopeful thinking style.Conclusions and implication for practiceOur findings provide preliminary empirical support for the effectiveness of psychological interventions with psychologically distressed women in prison. It would be important now to conduct a full, randomised trial to determine optimal length and combinations of treatment. Copyright © 2017 John Wiley & Sons, Ltd.
Sandwich‐Like Silica@Ni@Silica Multicore–Shell Catalyst for the Low‐Temperature Dry Reforming of Methane: Confinement Effect Against Carbon Formation
Authors: Bian Zhoufeng , Kawi Sibudjing 
Published: August 2017

AbstractWe synthesize a new sandwich‐like silica@Ni@silica multicore–shell catalyst. Firstly, Ni phyllosilicate (NiPS) is supported on silica nanospheres by a simple ammonia evaporation method. Then NiPS is coated with a layer of mesoporous silica to obtain a core–shell NiPS@silica structure by the hydrolysis of tetraethylorthosilicate (TEOS). The thickness of the shell can be tuned by varying the amount of TEOS. After calcination and H2 reduction at high temperature, multiple small Ni nanoparticles (≈6 nm) are generated and supported on the inner silica core but also encapsulated within the outer mesoporous silica shell. This silica@Ni@silica multicore–shell catalyst shows a high and stable conversion (≈60 %, gas hourly space velocity=60 000 mL h−1 gcat−1) for the dry reforming of methane (DRM) at 600 °C, whereas pristine NiPS deactivates quickly because of heavy carbon formation. We investigated the spent catalysts by using thermogravimetric analysis and TEM and found that there is almost no carbon formation for this new multicore–shell catalyst. Compared with a conventional Ni@silica core–shell catalyst, our multicore–shell catalyst is much easier to synthesize and the process does not require any toxic organic solvents. We believe that this strategy to make a multicore–shell catalyst can be applied to more nanomaterials and extended to other catalytic reactions besides DRM.
Slurry Utilization and Impact of Mixing Ratio in Biogas Production
Authors: KeChrist Obileke , Sampson Mamphweli , Golden Makaka , Nwabunwanne Nwokolo 
Published: August 2017

AbstractThe anaerobic conversion of waste to biogas in a biogas digester is influenced by a number of factors including mixing ratios, type of substrate, temperature, organic loading rate, pH, and carbon/nitrogen ratio. The appropriate mixing ratio of water and animal waste leads to effective biogas yield. Different mixing ratios proposed in literature for various animal waste for improving biogas yield are reviewed. Characterization and application of animal slurry, the choice of animal slurry as suitable feedstock for biogas production, the storage of animal slurry, the agitation process of slurry as well as mixing ratios of animal slurry are evaluated.
Is Single Layer MoS2 Stable in the Air?
Authors: Martincová Jana , Otyepka Michal , Lazar Petr 
Published: August 2017

AbstractMolybdenum disulfide (MoS2) is extensively studied because of its potential applications in catalysis, electronic and optoelectronic devices, and composite nanostructures. However, a recent experimental study indicated that, contrary to current beliefs, MoS2 monolayers lack long‐term stability in air. Here, a study is presented on the oxidation of MoS2 monolayers based on density functional theory (DFT) calculations. The results suggest that single‐layer MoS2 samples with exposed edge sites are indeed unstable to oxidation, which occurs because of the low energetic barrier to dissociation of oxygen molecules at the Mo‐edges of MoS2. After an oxygen molecule dissociates, oxygen atoms replace sulfur atoms, and further oxidation causes the formation of a one‐dimensional chain‐like structure resembling that of bulk MoO3. This MoO3 structure facilitates the spread of oxidation onto the surface, and the stress associated with the misfit between the MoS2 and MoO3 lattices may cause the experimentally observed cracking of MoS2 flakes.
CuAAC in a Distal Pocket: Metal Active‐Template Synthesis of Strapped‐Porphyrin [2]Rotaxanes
Authors: Miyazaki Yuta , Kahlfuss Christophe , Ogawa Ayumu , Matsumoto Takashi , Wytko Jennifer A. , Oohora Koji , Hayashi Takashi , Weiss Jean 
Published: August 2017

AbstractInvited for the cover of this issue are the groups of Takashi Hayashi from Osaka University and Jean Weiss from the CNRS at the Université de Strasbourg. The image depicts this collaboration for the synthesis of rotaxane by a tandem active metal template with strapped porphyrin. Read the full text of the article at 10.1002/chem.201702553.
Organization of alpha‐transducin immunoreactive system in the brain and retina of larval and young adult Sea Lamprey (Petromyzon marinus), and their relationship with other neural systems
Authors: Barreiro‐Iglesias Antón , Fernández‐López Blanca , Sobrido‐Cameán Daniel , Anadón Ramón 
Published: August 2017

AbstractWe employed an anti‐transducin antibody (Gαt‐S), in combination with other markers, to characterize the Gαt‐S‐immunoreactive (ir) system in the CNS of the sea lamprey, Petromyzon marinus. Gαt‐S immunoreactivity was observed in some neuronal populations and numerous fibers distributed throughout the brain. Double Gαt‐S‐ and opsin‐ir neurons (putative photoreceptors) are distributed in the hypothalamus (postoptic commissure nucleus, dorsal and ventral hypothalamus) and caudal diencephalon, confirming results of García‐Fernández et al. (Cell and Tissue Research, 288, 267–278, 1997). Singly Gαt‐S‐ir cells were observed in the midbrain and hindbrain, increasing the known populations. Our results reveal for the first time in vertebrates the extensive innervation of many brain regions and the spinal cord by Gαt‐S‐ir fibers. The Gαt‐S innervation of the habenula is very selective, fibers densely innervating the lamprey homologue of the mammalian medial nucleus (Stephenson‐Jones et al., Proceedings of the National Academy of Sciences of the United States of America, 109, E164–E173, 2012), but not the lateral nucleus homologue. The lamprey neurohypophysis was not innervated by Gαt‐S‐ir fibers. We also analyzed by double immunofluorescence the relation of this system with other systems. A dopaminergic marker (TH), serotonin (5‐HT) or GABA do not co‐localize with Gαt‐S‐ir neurons although codistribution of fibers was observed. Codistribution of Gαt‐S‐ir fibers and isolectin‐labeled extrabulbar primary olfactory fibers was observed in the striatum and hypothalamus. Neurobiotin retrograde transport from the spinal cord combined with immunofluorescence revealed spinal‐projecting Gαt‐S‐ir reticular neurons in the caudal hindbrain. Present results in an ancient vertebrate reveal for the first time a collection of brain targets of Gαt‐S‐ir neurons, suggesting they might mediate non‐visual modulation by light in many systems.