bluuebunny/crossref_metadata_2025_split huggingface dataset:
Calculation of phase envelopes of fluid mixtures through parametric marching
Authors: Deiters Ulrich K. , Bell Ian H. 
Published: July 2019

AbstractTwo‐dimensional cross‐sections of the phase envelopes of fluid mixtures—in particular isotherms, isobars, and isopleths—are often computed point‐by‐point by incrementing a so‐called marching variable and solving the equilibrium conditions at each step. The marching variable is usually pressure, temperature, or a mole fraction, depending on the application. These isolines, however, can have rather complicated shapes, so that a simple unidirectional “sweep” of the marching variable often gives merely a part of the desired isoline. It is then necessary to restart the sweep with different initial values, or to switch to another marching variable. This, however, makes it difficult to compute complete isolines automatically, without human interference. We propose here a new marching technique through which it is possible to follow isolines of arbitrary shape and thus to compute complete isolines, as long as they are contiguous.
Pain among children and adults living with arthrogryposis multiplex congenita: A scoping review
Authors: Cirillo Alexa , Collins Jessica , Sawatzky Bonita , Hamdy Reggie , Dahan‐Oliel Noémi 
Published: July 2019

AbstractClinical interventions and research have mostly focused on the orthopedic and genetic outcomes of individuals with arthrogryposis multiplex congenita (AMC), and although pain has gained recognition as an important issue experienced by individuals with AMC, it has received little attention within the AMC literature. The aims of this scoping review were to describe the pain experiences of children and adults with AMC, to identify pain assessment tools and management techniques, and document the impact of pain on participation in everyday activities among children and adults with AMC. A search of the literature was conducted in four search engines and identified a total of 89 articles. Once study eligibility was reviewed, 21 studies met the selection criteria and were included in this review. Pain appears to be more commonly experienced in adults with AMC compared with children with AMC, with individuals having undergone multiple corrective procedures self‐reporting pain more often. In adult populations, musculoskeletal chronic pain is a significant problem, resulting in restrictions in activities of daily living, mobility, and participation. Researchers and clinicians must agree on the use of validated measures appropriate for evaluating pain in AMC and the use of appropriate pain management techniques to relieve pain. Pediatric studies should focus on determining how commonly pain is experienced in infants, children, and adolescents with AMC. Pain in adults with AMC should be acknowledged to offer proper client‐centered interventions throughout the lifespan.
Stereochemical Determination of Tuscolid/Tuscorons and Total Synthesis of Tuscoron D and E: Insights into the Tuscolid/Tuscoron Rearrangement
Authors: Göricke Björn , Bieber Michelle Fernandez , Mohr Kathrin E. , Menche Dirk 
Published: July 2019

AbstractThe stereochemistry of the structurally unique myxobacterial polyketides tuscolid/tuscorons was determined by a combination of high‐field NMR studies, molecular modeling, and chemical derivatization and confirmed by a modular total synthesis of tuscorons D and E. Together with the discovery of three novel tuscorons, this study provides detailed insight into the chemically unprecedented tuscolid/tuscoron rearrangement cascade.
Diversity‐Oriented Synthesis of α‐Functionalized Acylborons and Borylated Heteroarenes by Nucleophilic Ring Opening of α‐Chloroepoxyboronates
Authors: Tan Dong‐Hang , Cai Yuan‐Hong , Zeng Yao‐Fu , Lv Wen‐Xin , Yang Ling , Li Qingjiang , Wang Honggen 
Published: July 2019

AbstractThe ring‐opening reactions of N‐methyliminodiacetyl (MIDA) α‐chloroepoxyboronates with different nucleophiles allow the modular synthesis of a diverse array of organoboronates. These include seven types of α‐functionalized acylboronates and seven types of borylated heteroarenes, some of which are difficult‐to‐access products using alternative methods. The common synthons, α‐chloroepoxyboronates, could be viably synthesized by a two‐step procedure from the corresponding alkenyl MIDA boronates. Mild reaction conditions, good functional‐group tolerance, and generally good efficiency were observed. The utility of the products was also demonstrated.
Myoglobin Reconstituted with Ni Tetradehydrocorrin as a Methane‐Generating Model of Methyl‐coenzyme M Reductase
Authors: Oohora Koji , Miyazaki Yuta , Hayashi Takashi 
Published: July 2019

AbstractMyoglobin reconstituted with Ni tetradehydrocorrin was investigated as a model of F430‐containing methyl‐coenzyme M reductase, which catalyzes anaerobic methane generation. The NiII tetradehydrocorrin complex has a NiII/NiI redox potential of −0.34 V vs. SHE and EPR spectroscopy indicates the formation of a NiI species upon reduction by dithionite. This redox potential is approximately 0.31 V more positive than that of F430. The NiI tetradehydrocorrin moiety is bound to the apo‐form of myoglobin to yield the reconstituted protein. Methane gas is generated in the reaction of the model with methyl iodide in the presence of the reconstituted protein under reductive conditions, whereas the NiI complex itself does not produce methane gas. This is the first example of a protein‐based functional model of F430‐containing methyl‐coenzyme M reductase.
SSZ‐27: A Small‐Pore Zeolite with Large Heart‐Shaped Cavities Determined by Using Multi‐crystal Electron Diffraction
Authors: Smeets Stef , Zones Stacey I. , Xie Dan , Palatinus Lukáš , Pascual Jesus , Hwang Son‐Jong , Schmidt Joel E. , McCusker Lynne B. 
Published: July 2019

AbstractThe high‐silica zeolite SSZ‐27 was synthesized using one of the isomers of the organic structure‐directing agent that is known to produce the large‐pore zeolite SSZ‐26 (CON). The structure of the as‐synthesized form was solved using multi‐crystal electron diffraction data. Data were collected on eighteen crystals, and to obtain a high‐quality and complete data set for structure refinement, hierarchical cluster analysis was employed to select the data sets most suitable for merging. The framework structure of SSZ‐27 can be described as a combination of two types of cavities, one of which is shaped like a heart. The cavities are connected through shared 8‐ring windows to create straight channels that are linked together in pairs to form a one‐dimensional channel system. Once the framework structure was known, molecular modelling was used to find the best fitting isomer, and this, in turn, was isolated to improve the synthesis conditions for SSZ‐27.
Scanning Electrochemical Cell Microscopy Investigation of Single ZIF‐Derived Nanocomposite Particles as Electrocatalysts for Oxygen Evolution in Alkaline Media
Authors: Tarnev Tsvetan , Aiyappa Harshitha Barike , Botz Alexander , Erichsen Thomas , Ernst Andrzej , Andronescu Corina , Schuhmann Wolfgang 
Published: July 2019

Abstract“Single entity” measurements are central for an improved understanding of the function of nanoparticle‐based electrocatalysts without interference arising from mass transfer limitations and local changes of educt concentration or the pH value. We report a scanning electrochemical cell microscopy (SECCM) investigation of zeolitic imidazolate framework (ZIF‐67)‐derived Co−N‐doped C composite particles with respect to the oxygen evolution reaction (OER). Surmounting the surface wetting issues as well as the potential drift through the use of a non‐interfering Os complex as free‐diffusing internal redox potential standard, SECCM could be successfully applied in alkaline media. SECCM mapping reveals activity differences relative to the number of particles in the wetted area of the droplet landing zone. The turnover frequency (TOF) is 0.25 to 1.5 s−1 at potentials between 1.7 and 1.8 V vs. RHE, respectively, based on the number of Co atoms in each particle. Consistent values at locations with varying number of particles demonstrates OER performance devoid of macroscopic film effects.
Covalent Organic Frameworks as Favorable Constructs for Photodynamic Therapy
Authors: Zhang Liang , Wang Shibo , Zhou Yi , Wang Chao , Zhang Xian‐Zheng , Deng Hexiang 
Published: July 2019

AbstractCovalent organic frameworks (COFs) with 2D π‐conjugation were designed and synthesized as molecular photosensitizers for efficient photodynamic therapy. Two molecules, 5′,5′′′′‐(1,4‐phenylene)bis(([1,1′:3′,1′′‐terphenyl]‐4,4′′‐dicarbaldehyde)) (L‐3C) and 4,4′,4′′‐(1,4‐phenylene)bis(([2,2′:6′,2′′‐terpyridine]‐5,5′′‐dicarbaldehyde)) (L‐3N), inactive to generating reactive oxygen species (ROS), were linked to form two COFs, COF‐808 and COF‐909, respectively, exhibiting excellent ROS production efficiency. The high permanent porosity of these COFs (surface areas 2270 and 2610 m2 g−1) promoted diffusion of both oxygen and release of ROS in cells. This, combined with the excellent photostability and biocompatibility, led to excellent PDT performance. In vitro, over 80 % of tumor cells were killed after PDT treatment using COF‐909 at the concentration of 50 μg mL−1 for 150 s. In vivo, drastic reduction of tumor size was observed (from 9 mm to less than 1 mm) after 10 day treatment.
Supramolecular adhesive gels based on biocompatible poly(2‐ethyl‐2‐oxazoline) and tannic acid via hydrogen bonding complexation
Authors: Dang Quoc Dat , Moon Jong Ryul , Jeon Young Sil , Kim Ji‐Heung 
Published: July 2019

ABSTRACTA facile fabrication of strongly adhesive hydrogel based on high‐molecular‐weight poly(2‐ethyl‐2‐oxazoline) (PEOX) and tannic acid (TA) has been demonstrated. PEOX and TA form instantaneous complex gel via strong hydrogen bonding interaction by simple mixing in an aqueous system. The characteristics of the PEOX–TA complex gels was investigated by using Fourier transform infrared spectroscopy, thermogravimetric analysis, differential scanning calorimetry, and scanning electron microscopy to reveal their network structure, composition, and thermal properties. The prepared wet complex gel system demonstrated excellent adhesive performance on different substrates with comparable results to pure PEOX polymer. It was considered that many factors affect the adhesive performance of the PEOX–TA gel such as the TA content, the molecular weight of PEOX, and water content. This adhesive gel system has potential for use in various fields including biomedical application as a novel and low‐cost adhesive or sealant. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020, 137, 48285.
Synthesis of a novel char‐forming agent (PEIC): Improvement in flame retardancy, thermal stability, and smoke suppression for intumescent flame‐retardant polypropylene composites
Authors: Dong Xiang , Yang Jinian , Hua Xinzhu , Nie Shibin , Kong Fanbei 
Published: July 2019

ABSTRACTA novel char‐forming agent named PEIC was designed and synthesized combining pentaerythritol octahydrogen tetraphosphate (PEPA) and tris(2‐hydroxyethyl) isocyanurate. PEIC was combined with the silica‐gel‐microencapsulated ammonium polyphosphate (OS‐MCAPP), preparing intumescent flame‐retardant polypropylene (PP) composites. The results of the limiting oxygen index (LOI) show that the composite containing 30 wt % IFR with OS‐MCAPP:PEIC = 2:1 presents the optimal LOI of 32.7%. Meanwhile, the cone calorimeter tests show that its peak heat release rate is 432 kW m−2, which decreases by 62.1% compared with that of pure PP, showing a high‐efficient flame retardancy. The exhibited UL‐94 V‐0 rating for all the composites indicates that the IFR composed of PEIC and OS‐MCAPP has high‐efficient flame retardancy in PP. The analysis of residue char reveals that PEIC could improve the quality of char in compactness, intumescentia, and the degree of graphitization. Further, the effect of IFR on the mechanical properties of PP composites was also evaluated and discussed. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2020,137, 48296.
Polysulfone‐based amphiphilic copolymers: Effect of hydrophilic content on morphology and performance of ultrafiltration membranes
Authors: Aktas Eken Gozde , Acar Metin H. 
Published: July 2019

ABSTRACTA series of polysulfone (PSf)‐based amphiphilic graft copolymers were synthesized to investigate the effects of copolymer composition on membrane morphology and performance. PSf‐based ultrafiltration membranes were prepared by phase inversion method using the blends of PSf and PSf‐g‐poly(ethylene glycol) methyl ether methacrylate (PEGMA) copolymers. Membranes were evaluated in terms of pure water permeability, flux recovery ratio (FRR), protein rejection, and contact angle. The morphology of the membranes was investigated by scanning electron microscopy. Contact angle of membranes was decreased from 85.7° to 51.6°, while the FRR was greatly increased from 55 to 95% upon increasing the PEGMA content of copolymers from 20 to 70 wt %. Results indicated that the ratio of hydrophilic/hydrophobic segments in amphiphilic structures is one the key parameters that control the phase inversion process by altering miscibility, viscosity, and wettability of casting solutions. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 48306.
Weaknesses in stock assessment modelling and management practices affect fisheries sustainability
Authors: Edgar Graham J. , Ward Trevor J. , Stuart‐Smith Rick D. 
Published: July 2019

Abstract

We respond to criticism of our earlier paper where we report Australia‐wide declines in fisheries catches that parallel the declining trends in fish populations observed underwater, and we highlight concerns about the low levels of precaution applied when regulating fisheries catches using the avoidance of recruitment failure approach.
Most fished species worldwide lack the data needed for accurate stock status assessments, and consequently exploitation of these species should be managed with high precaution.
For the relatively few species and stocks with individually modelled assessments, the errors associated with model output are extremely large as a result of the multiplicity of confounding factors (including effects of changing climate, technological advances that increase catch efficiency, fisher behaviour, interactions with other species, and changes in habitat quality), and the compounding of error introduced by subjective assumptions in multiple parameter estimates. The magnitude of this assessment uncertainty appears to be rarely recognized and incorporated into management decisions.
Given the difficulties in accurately predicting and managing fishing impacts, including species interactions across space and time, a well‐designed set of no‐take marine reserves is critically needed. Although not a universal panacea, an effective global network of marine reserves arguably represents the most efficient and publicly acceptable next step – in addition to greenhouse gas reduction – towards solving the unfolding global dilemma confronting fish populations and ocean ecosystems.
A Water‐Stable Terbium(III)–Organic Framework as a Chemosensor for Inorganic Ions, Nitro‐Containing Compounds and Antibiotics in Aqueous Solutions
Authors: Wei Jun‐Hua , Yi Jing‐Wei , Han Min‐Le , Li Bo , Liu Shan , Wu Ya‐Pan , Ma Lu‐Fang , Li Dong‐Sheng 
Published: July 2019

AbstractEffective detection of organic/inorganic pollutants, such as antibiotics, nitro‐compounds, excessive Fe3+ and MnO4−, is crucial for human health and environmental protection. Here, a new terbium(III)–organic framework, namely [Tb(TATAB)(H2O)]⋅2H2O (Tb‐MOF, H3TATAB=4,4′,4′′‐s‐triazine‐1,3,5‐triyltri‐m‐aminobenzoic acid), was assembled and characterized. The Tb‐MOF exhibits a water‐stable 3D bnn framework. Due to the existence of competitive absorption, Tb‐MOF has a high selectivity for detecting Fe3+, MnO4−, 4‐nirophenol and nitroimidazole (ronidazole, metronidazole, dimetridazole, ornidazole) in aqueous through luminescent quenching. The results suggest that Tb‐MOF is a simple and reliable reagent with multiple sensor responses in practical applications. To the best of our knowledge, this work represents the first TbIII‐based MOF as an efficient fluorescent sensor for detecting metal ions, inorganic anions, nitro‐compounds, and antibiotics simultaneously.
2018 International Atmospheric Rivers Conference: Multi‐disciplinary studies and high‐impact applications of atmospheric rivers
Authors: Ramos Alexandre M. , Wilson Anna M. , DeFlorio Michael J. , Warner Michael D. , Barnes Elizabeth , Garreaud Rene , Gorodetskaya Irina V. , Lavers David A. , Moore Benjamin , Payne Ashley , Smallcomb Chris , Sodemann Harald , Wehner Michael , Ralph Fred Martin 
Published: July 2019

AbstractAtmospheric rivers (ARs) play a vital role in shaping the hydroclimate of many regions globally, and can substantially impact water resource management, emergency response planning, and other socioeconomic entities. The second International Atmospheric Rivers Conference took place at the Scripps Institution of Oceanography, University of California, San Diego, during 25–28 June, 2018, in La Jolla, California, USA. It was sponsored by the Center for Western Weather and Water Extremes (CW3E). A total of 120 people attended the Conference with 94 abstracts submitted and 30 participating students. In addition to the conference, the Student Forecasting Workshop was organised in the same week. During this workshop, students were exposed to AR forecasting tools, and learned examples of how these tools could be used to make decisions for various applications. The main goals of this conference were to bring together experts from across the fields of hydrology, atmospheric, oceanic, and polar sciences, as well as water management, civil engineering, and ecology to advance the state of AR science and to explore the future directions for the field. The conference was organised into traditional oral and poster presentations, along with panel discussions and Breakout Groups. This format allowed enhanced interaction between participants, driving progress within the scientific community and the enhanced communication of societal needs by various stakeholders. Several emerging topics of research were highlighted, including subseasonal‐to‐seasonal (S2S) prediction of ARs and an overview of the AR Reconnaissance campaign. In addition to providing a forum to disseminate and debate new results from scientific talks and posters, the conference was equally effective and useful in linking scientists to users and decision‐makers that require improved knowledge on ARs to manage resources and prepare for hazards.The third International Atmospheric Rivers Conference will be held in Chile in 2020, and hosted by the University of Chile, Santiago.
Eu3+‐tetrakis β‐diketonate complexes for solid‐state lighting application
Authors: Leite Silva Camila M.B. , Bispo‐Jr Airton G. , Canisares Felipe S.M. , Castilho Shirley A. , Lima Sergio A.M. , Pires Ana M. 
Published: July 2019

AbstractEu3+–β‐diketonate complexes are used, for example, in solid‐state lighting (SSL) or light‐converting molecular devices. However, their low emission quantum efficiency due to water molecules coordinated to Eu3+ and low photostability are still problems to be addressed. To overcome such challenges, we synthesized Eu3+ tetrakis complexes based on [Q][Eu(tfaa)4] and [Q][Eu(dbm)4] (Q1 = C26H56N+, Q2 = C19H42N+, and Q3 = C17H38N+), replacing the water molecules in the tris stoichiometry. The tetrakis β‐diketonates showed desirable thermal stability for SSL and, under excitation at 390 nm, they displayed the characteristic Eu3+ emission in the red spectral region. The quantum efficiencies of the dbm complexes achieved values as high as 51%, while the tfaa complexes exhibited lower quantum efficiencies (28–33%), but which were superior to those reported for the tris complexes. The structures were evaluated using the Sparkle/PM7 model and comparing the theoretical and the experimental Judd–Ofelt parameters. [Q1][Eu(dbm)4] was used to coat a near‐UV light‐emitting diode (LED), producing a red‐emitting LED prototype that featured the characteristic emission spectrum of [Q1][Eu(dbm)4]. The emission intensity of this prototype decreased only 7% after 30 h, confirming its high photostability, which is a notable result considering Eu3+ complexes, making it a potential candidate for SSL.
Predicting industrial‐scale cell culture seed trains–A Bayesian framework for model fitting and parameter estimation, dealing with uncertainty in measurements and model parameters, applied to a nonlinear kinetic cell culture model, using an MCMC method
Authors: Hernández Rodríguez Tanja , Posch Christoph , Schmutzhard Julia , Stettner Josef , Weihs Claus , Pörtner Ralf , Frahm Björn 
Published: July 2019

AbstractFor production of biopharmaceuticals in suspension cell culture, seed trains are required to increase cell number from cell thawing up to production scale. Because cultivation conditions during the seed train have a significant impact on cell performance in production scale, seed train design, monitoring, and development of optimization strategies is important. This can be facilitated by model‐assisted prediction methods, whereby the performance depends on the prediction accuracy, which can be improved by inclusion of prior process knowledge, especially when only few high‐quality data is available, and description of inference uncertainty, providing, apart from a “best fit”‐prediction, information about the probable deviation in form of a prediction interval. This contribution illustrates the application of Bayesian parameter estimation and Bayesian updating for seed train prediction to an industrial Chinese hamster ovarian cell culture process, coppled with a mechanistic model. It is shown in which way prior knowledge as well as input uncertainty (e.g., concerning measurements) can be included and be propagated to predictive uncertainty. The impact of available information on prediction accuracy was investigated. It has been shown that through integration of new data by the Bayesian updating method, process variability (i.e., batch‐to‐batch) could be considered. The implementation was realized using a Markov chain Monte Carlo method.
Control and Identification Toolbox (CIT): An Android application for teaching automatic control and system identification
Authors: Concha Antonio , Luviano‐Cruz David , Calderon G. , Gadi S. K. 
Published: July 2019

AbstractThis article presents a free Android application, named as Control and Identification Toolbox (CIT), for teaching and learning the system response, automatic control, and the parameter identification of dynamic systems. The CIT app performs real‐time experiments and permits tuning a traditional proportional‐integral‐derivative controller, whose performance under constant or noise disturbances, introduced by the app, can be analyzed. Moreover, this app allows estimating the parameters of first‐ and second‐order linear systems by means of the recursive least squares method. The parameter estimates as well as the control system signals produced under common test input signals are displayed by the app. It runs in any Android device supporting a universal serial bus, which is connected with Arduino Uno or Mega boards that carry out data acquisition. Experimental results obtained using first‐ and second‐order low‐pass filters confirm the effectiveness of the proposed application. Moreover, undergraduate students evaluated the CIT app, and their responses are also presented.