bluuebunny/crossref_metadata_2025_split huggingface dataset:
The role of rating curve uncertainty in real‐time flood forecasting
Authors: Ocio David , Le Vine Nataliya , Westerberg Ida , Pappenberger Florian , Buytaert Wouter 
Published: May 2017

AbstractData assimilation has been widely tested for flood forecasting, although its use in operational systems is mainly limited to a simple statistical error correction. This can be due to the complexity involved in making more advanced formal assumptions about the nature of the model and measurement errors. Recent advances in the definition of rating curve uncertainty allow estimating a flow measurement error that includes both aleatory and epistemic uncertainties more explicitly and rigorously than in the current practice. The aim of this study is to understand the effect such a more rigorous definition of the flow measurement error has on real‐time data assimilation and forecasting. This study, therefore, develops a comprehensive probabilistic framework that considers the uncertainty in model forcing data, model structure, and flow observations. Three common data assimilation techniques are evaluated: (1) Autoregressive error correction, (2) Ensemble Kalman Filter, and (3) Regularized Particle Filter, and applied to two locations in the flood‐prone Oria catchment in the Basque Country, northern Spain. The results show that, although there is a better match between the uncertain forecasted and uncertain true flows, there is a low sensitivity for the threshold exceedances used to issue flood warnings. This suggests that a standard flow measurement error model, with a spread set to a fixed flow fraction, represents a reasonable trade‐off between complexity and realism. Standard models are therefore recommended for operational flood forecasting for sites with well‐defined stage‐discharge curves that are based on a large range of flow observations.
Mercury concentrations and pools in four adjacent coniferous and deciduous upland forests in Beijing, China
Authors: Zhou Jun , Wang Zhangwei , Zhang Xiaoshan , Gao Yu 
Published: May 2017

AbstractUnderstanding of forest mercury (Hg) pools is important for quantifying the global atmospheric Hg removal. We studied gaseous elemental Hg (GEM) concentrations, litterfall Hg depositions, and pool sizes in four adjacent stands at Mount Dongling to assess Hg dynamics in the forested catchment and the potential of Hg release during wildfires. The average GEM concentration was 2.5 ± 0.5 ng m−3, about 1.5 times of the background levels in the Northern Hemisphere. In all four stands, Hg concentrations increase in the following order: bole wood < branch/twig < bark < mineral soil < needles/leaves < litterfall < Oi litter < Oe soil < Oa organic soil. The Hg pools of aboveground biomass were comparable in the forests of larch, oak, and Chinese pine, which were much greater than that of mixed broadleaf stands due to lower biomass. The total Hg pools in ecosystems were similar in the four stands, because of the comparable Hg pool in the soil horizons (0–40 cm), which accounted for over 97% of the total ecosystem Hg storage in the four stands. Although Hg pools of the forest ecosystem in north China were comparable to North America and North Europe, Hg storage in forests constituted a high threat for large Hg emission pulses to the atmosphere by wildfires. The potential Hg emissions from the combustion at the four stands were ranged from 0.675 to 1.696 mg m−2.
Changes in the structure and propagation of the MJO with increasing CO2
Authors: Adames Ángel F. , Kim Daehyun , Sobel Adam H. , Del Genio Anthony , Wu Jingbo 
Published: May 2017

AbstractChanges in the Madden‐Julian Oscillation (MJO) with increasing CO2 concentrations are examined using the Goddard Institute for Space Studies Global Climate Model (GCM). Four simulations performed with fixed CO2 concentrations of 0.5, 1, 2, and 4 times preindustrial levels using the GCM coupled with a mixed layer ocean model are analyzed in terms of the basic state, rainfall, moisture and zonal wind variability, and the structure and propagation of the MJO. The GCM simulates basic state changes associated with increasing CO2 that are consistent with results from earlier studies: column water vapor increases at ∼7.1% K−1, precipitation also increases but at a lower rate (∼3% K−1), and column relative humidity shows little change. Moisture and rainfall variability intensify with warming while zonal wind variability shows little change. Total moisture and rainfall variability increases at a rate this is similar to that of the mean state change. The intensification is faster in the MJO‐related anomalies than in the total anomalies, though the ratio of the MJO band variability to its westward counterpart increases at a much slower rate. On the basis of linear regression analysis and space‐time spectral analysis, it is found that the MJO exhibits faster eastward propagation, faster westward energy dispersion, a larger zonal scale, and deeper vertical structure in warmer climates.
Review on High‐Loading and High‐Energy Lithium–Sulfur Batteries
Authors: Peng Hong‐Jie , Huang Jia‐Qi , Cheng Xin‐Bing , Zhang Qiang 
Published: May 2017

AbstractOwing to high specific energy, low cost, and environmental friendliness, lithium–sulfur (Li–S) batteries hold great promise to meet the increasing demand for advanced energy storage beyond portable electronics, and to mitigate environmental problems. However, the application of Li–S batteries is challenged by several obstacles, including their short life and low sulfur utilization, which become more serious when sulfur loading is increased to the practically accepted level above 3–5 mg cm−2. More and more efforts have been made recently to overcome the barriers toward commercially viable Li–S batteries with a high sulfur loading. This review highlights the recent progress in high‐sulfur‐loading Li–S batteries enabled by hierarchical design principles at multiscale. Particularly, basic insights into the interfacial reactions, strategies for mesoscale assembly, unique architectures, and configurational innovation in the cathode, anode, and separator are under specific concerns. Hierarchy in the multiscale design is proposed to guide the future development of high‐sulfur‐loading Li–S batteries.
Efficient Brønsted‐Acid‐Catalyzed Deuteration of Arenes and Their Transformation to Functionalized Deuterated Products
Authors: Liang Xuewei , Duttwyler Simon 
Published: May 2017

AbstractA convenient method to perdeuterate aromatic compounds is reported. Commercially available nonaflic acid (C4F9SO3H) in combination with C6D6 as the deuterium source provided access to a series of highly labeled arenes. Some of them were then used as building blocks for the preparation of functionalized deuterated products. A wide range of synthetic procedures were investigated. They involved traditional methods such as halogenation or nucleophilic substitution, but also metal‐catalyzed cross coupling and C−X bond activation. The transformations comprised redox‐neutral, oxidative as well as reductive reactions, and mechanistically, ionic, radical and pericyclic processes were covered. Under many conditions, the overall degree of deuteration remained high; in C−X activation reactions, a more pronounced re‐protonation was observed.
Kartierung des Hydratwassers um Alkoholketten mittels THz‐Kalorimetrie
Authors: Böhm Fabian , Schwaab Gerhard , Havenith Martina 
Published: May 2017

AbstractÄnderungen im Wasserstoffbrückennetzwerk von in Wasser gelösten Alkoholketten wurden mithilfe der THz‐Spektroskopie gemessen. Die THz‐Spektren wurden zerlegt und die einzelnen Komponenten normalem Wasser, tetraedrisch angeordnetem Hydratwasser und ungeordneterem Hydratwasser zugeordnet. Das tetraedrisch angeordnete Wasser erzeugt eine Bande bei 195 cm−1 und ist am hydrophoben Teil des Alkohols lokalisiert. Die zweite Komponente zeigt eine Bande bei 165 cm−1 und wird dem Hydratwasser in der ersten Solvatationsschale zugeordnet. Die vermessenen, temperaturabhängigen Änderungen im THz‐Spektrum von gelösten Alkoholketten können direkt mit Änderungen von Wärmekapazität, Entropie und freier Energie korreliert werden. Dabei ist überraschenderweise nicht das tetraedrisch angeordnete Wasser, sondern hauptsächlich das ungeordnete Hydratwasser für die temperaturabhängigen Änderungen von ΔCp und ΔG verantwortlich. Der für den gelösten Stoff spezifische Unterschied in der freien Energie ist auf die Bildung von Kavitäten zurückzuführen und skaliert linear mit der Kettenlänge der Alkohole.
Dynamic Modulation of Enzyme Activity by Near‐Infrared Light
Authors: Wang Changping , Zhang Qiang , Wang Xinyu , Chang Hong , Zhang Sanjun , Tang Yuankai , Xu Jianhua , Qi Ruijuan , Cheng Yiyun 
Published: May 2017

AbstractEngineering near‐infrared (NIR) light‐sensitive enzymes remains a huge challenge. A photothermal effect‐associated method is developed for tailoring the enzymatic activity of enzymes by exposure to NIR light. An ultrasmall platinum nanoparticle was anchored in an enzyme to generate local heating upon NIR irradiation, which enhanced the enzyme activity without increasing bulk temperature. Following NIR irradiation, the enzyme activity was tailored rapidly and reversibly, and was modulated by varying laser power density and irradiation time. Four enzymes were engineered, including glucoamylase, glucose oxidase, catalase, and proteinase K with NIR‐light sensitivity, and demonstrated their utility in practical applications such as photolithography and NIR light‐responsive antibacterial or anticancer actions. Our investigation suggests that this approach could be broadly used to engineer enzymes with NIR‐light sensitivity for many biological applications.
Differences between G‐Protein‐Stabilized Agonist–GPCR Complexes and their Nanobody‐Stabilized Equivalents
Authors: Saleh Noureldin , Ibrahim Passainte , Clark Timothy 
Published: May 2017

AbstractProtein nanobodies have been used successfully as surrogates for unstable G‐proteins in order to crystallize G‐protein‐coupled receptors (GPCRs) in their active states. We used molecular dynamics (MD) simulations, including metadynamics enhanced sampling, to investigate the similarities and differences between GPCR–agonist ternary complexes with the α‐subunits of the appropriate G‐proteins and those with the protein nanobodies (intracellular binding partners, IBPs) used for crystallization. In two of the three receptors considered, the agonist‐binding mode differs significantly between the two alternative ternary complexes. The ternary‐complex model of GPCR activation entails enhancement of ligand binding by bound IBPs: Our results show that IBP‐specific changes can alter the agonist binding modes and thus also the criteria for designing GPCR agonists.
The Effect of Water upon Deep Eutectic Solvent Nanostructure: An Unusual Transition from Ionic Mixture to Aqueous Solution
Authors: Hammond Oliver S. , Bowron Daniel T. , Edler Karen J. 
Published: May 2017

AbstractThe nanostructure of a series of choline chloride/urea/water deep eutectic solvent mixtures was characterized across a wide hydration range by neutron total scattering and empirical potential structure refinement (EPSR). As the structure is significantly altered, even at low hydration levels, reporting the DES water content is important. However, the DES nanostructure is retained to a remarkably high level of water (ca. 42 wt % H2O) because of solvophobic sequestration of water into nanostructured domains around cholinium cations. At 51 wt %/83 mol % H2O, this segregation becomes unfavorable, and the DES structure is disrupted; instead, water–water and DES–water interactions dominate. At and above this hydration level, the DES–water mixture is best described as an aqueous solution of DES components.
One‐Dimensionally Disordered Chiral Sorting by Racemic Tiling in a Surface‐Confined Supramolecular Assembly of Achiral Tectons
Authors: Zhang Yi‐Qi , Lin Tao , Cirera Borja , Hellwig Raphael , Palma Carlos‐Andres , Chen Zhi , Ruben Mario , Barth Johannes V. , Klappenberger Florian 
Published: May 2017

AbstractThe aggregation of (pro)chiral/achiral molecules into crystalline structures at interfaces forms conglomerates, racemates, and solid solutions, comparable to known bulk phases. Scanning tunneling microscopy and Monte Carlo simulations were employed to uncover a distinct racemic phase, expressing 1D disordered chiral sorting through random tiling in surface‐confined supramolecularly assembled achiral 4,4′′‐diethynyl‐1,1′:4′,1′′‐terphenyl molecules. The configurational entropy of the 1D disordered racemic tiling phase was verified by analytical modeling, and found to lie between that of a perfectly ordered 2D racemate and a racemic solid solution.
Preparation of microencapsulated aluminum hypophosphite and flame retardancy and mechanical properties of flame‐retardant ABS composites
Authors: Wu Ningjing , Xiu Zhaoxia , Du Jiyu 
Published: May 2017

ABSTRACTMicroencapsulated aluminum hypophosphite (MFAHP) with a shell of melamine–formaldehyde resin (MF) was prepared via in situ condensation polymerization. The presence of MFAHP increased the water resistance of flame‐retarded (FR) acrylonitrile–butadiene–styrene (ABS) composites after hot water treatment. The mechanical properties indicate that the tensile strength and flexural strength of the FR ABS/MFAHP composites is enhanced with the incorporation of MFAHP. Cone calorimeter test results demonstrated that the peak heat release rate, total heat release, and total smoke release values of the ABS/MFAHP composites were significantly decreased. Digital photos and scanning electron microscopy images of the residues of ABS/25 wt % MFAHP2 composites exhibited compact char layer structures, with many cobweb‐like nanoparticle arrangements formed on the surface by the burning process. The investigation of flame‐retardant mechanisms of ABS/MFAHP composites using infrared spectroscopy and energy‐dispersive X‐ray spectroscopy indicated that both the formation of char residue in the condensed phase and the release of inert gases by the MF shell in the gas phase led to the formation of compact and stable char layers containing carbon/pyrophosphate and aluminum polyphosphate, consequently leading to the good flame‐retardant performance of MFAHP. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45008.
Ultraviolet–visible/fluorescence behaviors of a spiropyran/polydimethylsiloxane composite film under acid vapors
Authors: Zhao Zhixun , Tian Jintao 
Published: May 2017

ABSTRACTA spiropyran (SP)/polydimethylsiloxane (PDMS) composite film was prepared in this study, and its ultraviolet–visible/fluorescence behaviors under acid vapors were investigated. With UV irradiation, the ring‐closed SP in the PDMS matrix transformed to a ring‐opened merocyanine, which contained phenolate oxygen and could be further protonated by the hydrogen offered by the acid vapor. Such a protonation process endowed the composite film with not only an obvious color change from purple to yellow but also a strong fluorescent emission. As a result, some common volatile acids, hydrochloric acid, hydrofluoric acid, nitric acid, trifluoroacetic acid, formic acid, acetic acid, and propionic acid, could be distinguished with this method either via color or fluorescent emission. Meanwhile, the film showed good recyclability during the processes of irradiation and protonation. The method, therefore, displayed good processing in real time and was fast and recyclable; this makes it suitable as an alternative for applications related to environmental and safety monitoring of acid vapors. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45199.
Effects of methylene diphenyl diisocyanate on the physical, mechanical, and vulcanization properties of nitrile rubber
Authors: Razavizadeh Mahmoud , Jamshidi Masoud 
Published: May 2017

ABSTRACTIn this research, methylene diphenyl diisocyanate (MDI) was added to an acrylonitrile–butadiene rubber (NBR) compound as an additive, and its effects on the vulcanization of the rubber investigated. For this purpose, MDI was added at different concentrations (5, 10, and 20 phr) to the rubber compound. The rubber properties, including the rheometry and tensile strength, were investigated. Differential scanning calorimetry and swelling tests were used to assess the vulcanization mechanism and chemical reactions in the presence of MDI. Finally, Fourier transform infrared spectroscopy analysis was used to study the chemical structure of the NBR–MDI cured compounds. We found that MDI played a more important role than the additive in the NBR compound. It acted as a covulcanizing agent along with the sulfur groups. The 10 phr MDI content was found to be the optimum content for achieving the best NBR–MDI properties. This content increased the crosslinking density of the compound and decreased the swelling of NBR in toluene. We also found that MDI adsorbed the accelerator agents and sulfur groups, so it decreased the rate of vulcanization, especially at early ages. Furthermore, it reacted with NBR and produced strong urea (i.e., NHCONH) and thiourethane groups (i.e., SCONH), and this increased NBR's structural strength. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45200.
Free‐volume effects on the thermomechanical performance of epoxy–SiO2 nanocomposites
Authors: Lizundia Erlantz , Serna Iñaki , Axpe Eneko , Vilas José Luis 
Published: May 2017

ABSTRACTIn this study, free‐volume effects on the thermal and mechanical properties of epoxy–SiO2 nanocomposites were investigated. SiO2 particles ranging from 15 nm to 2 µm were used, and the nature of the matrix–filler interphase was modified by surface grafting. Nanoparticles 15 nm in diameter yielded an increase in the glass‐transition temperature (Tg) of the composites up to 5 °C; at the same time, they increased the storage modulus (E′) from 2340 to 2725 MPa. Conversely, large particles markedly decreased both Tg and E′; this suggested the pivotal role of nanoparticle size on the final properties of the nanocomposite. The functionalization of SiO2 nanoparticles markedly improved their dispersion within the epoxy matrix. The positron annihilation lifetime spectroscopy results indicate that the free volume strongly depended on the interphase. These experimental findings obtained here could be extrapolated to industrially relevant nanocomposites and could provide a rationale for the comprehension of free‐volume effects on the thermal and mechanical properties of nanocomposite materials. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45216.
Maillard reaction in natural rubber latex: Improvement of concentration process
Authors: Kongkaew Chaveewan , Poonsrisawat Aphisit , Champreda Verawat , Loykulnant Surapich 
Published: May 2017

ABSTRACTMaillard reaction in natural rubber (NR) latex was studied by treating fresh latex with formaldehyde and glutaraldehyde. Volatile fatty acid number of the treated latex could be lower than acceptable limit (< 0.08) for more than 20 days. Attenuated total reflectance infrared spectroscopy and sodium dodecyl sulfate polyacrylamide gel electrophoresis revealed the occurrence of protein crosslinks in the treated latex. NR treated with glutaraldehyde has much higher nitrogen content than NR treated with formaldehyde and untreated NR, respectively. Colloidal stability of rubber particles, represented by pH, zeta potential, viscosity, and particle size distribution information, were unchanged after treating the latex with formaldehyde. Treatment of the fresh latex with glutaraldehyde 100 and 200 mmol/kg of latex led to the aggregation of rubber particles. Interestingly, the Maillard crosslinking of proteins in fresh latex could efficiently promote the transfer of rubber particles from the serum phase into the cream phase during centrifugation. © 2017 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 45224.
Mechanism of Nickel‐Catalyzed Suzuki–Miyaura Coupling of Amides
Authors: Xu Zheng‐Yang , Yu Hai‐Zhu , Fu Yao 
Published: May 2017

AbstractThe Ni‐catalyzed Suzuki–Miyaura coupling of N‐tert‐butoxycarbonyl (N‐Boc)‐protected amides provides a versatile strategy for the construction of C−C bonds. In this study, density functional theory (DFT) methods have been used to elucidate the mechanism of this reaction, with particular emphasis on the roles of N‐Boc, K3PO4 and H2O. Our results corroborated those of previous reports, indicating that the overall catalytic cycle consists of three steps, including oxidative addition, transmetalation, and reductive elimination. Three of the possible transmetalation mechanisms were examined to interpret the effects of K3PO4 and H2O. According to the most feasible of these transmetalation mechanisms, K3PO4 (acting as a Lewis base) would initially interact with the Lewis acid PhBpin to give a K3PO4‐PhBpin complex, which would readily undergo a hydrogen transfer step with H2O. The H transfer in the transmetalation step was determined to be the rate‐determining step. Notably, the theoretical results showed good agreement with the experimental data.
Core–Shell‐structured Dendritic Mesoporous Silica Nanoparticles for Combined Photodynamic Therapy and Antibody Delivery
Authors: Abbaraju Prasanna Lakshmi , Yang Yannan , Yu Meihua , Fu Jianye , Xu Chun , Yu Chengzhong 
Published: May 2017

AbstractMultifunctional core–shell‐structured dendritic mesoporous silica nanoparticles with a fullerene‐doped silica core, a dendritic silica shell and large pores have been prepared. The combination of photodynamic therapy and antibody therapeutics significantly inhibits the cancer cell growth by effectively reducing the level of anti‐apoptotic proteins.
Stabilization of Time‐Varying and Disturbed Complex Dynamical Networks with Different‐Dimensional Nodes and Uncertain Nonlinearities
Authors: Zhang Lili , Lei Youfa , Wang Yinhe , Chen Baoying 
Published: May 2017

AbstractThis paper investigates the stabilization problem for time‐varying and disturbed complex dynamical networks (CDNs) with different‐dimensional nodes and uncertain nonlinearities. To be consistent with the properties of real‐world networks, both the disturbances of our networks and the nonlinear structures of the nodes permit are completely unknown but bounded. Furthermore, the norm bounds of the uncertain nonlinearities and disturbances (NBUND) are applied to design the stabilization controllers. When the NBUND are known in advance, some decentralized state feedback controllers are proposed to stabilize our networks. And when they are unknown, adaptive decentralized stabilization schemes are brought forward for our network models. The effectiveness and feasibility of our theoretical results are verified by two simulation examples.