bluuebunny/crossref_metadata_2025 huggingface dataset:
Iridium‐Catalyzed Hydroxyl‐Enabled Cycloaddition of Azides and Alkynes
Authors: Chen Renjie , Zeng Linwei , Lai Zhencheng , Cui Sunliang
Published: December 2018

A novel iridium‐catalyzed hydroxyl‐enabled cycloaddition of azides and alkynes has been developed. In the presence of catalytic amount (2 mol%) of [Ir(cod)Cl]2, the 2‐alkynyl phenols would engage in a regioselective cycloaddition with various azides for rapid access to diverse triazoles, and the hydroxyl group acts as directing group to enable this reaction. The process is featured mild and biocompatible reaction condition with the achievement of brevity and diversity. Furthermore, the hydroxyl group offers ample opportunity for late‐stage divergent transformations of the products.

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Carbon Quantum Dots–Modified Interfacial Interactions and Ion Conductivity for Enhanced High Current Density Performance in Lithium–Sulfur Batteries
Authors: Hu Yin , Chen Wei , Lei Tianyu , Zhou Bin , Jiao Yu , Yan Yichao , Du Xinchuan , Huang Jianwen , Wu Chunyang , Wang Xuepeng , Wang Yang , Chen Bo , Xu Jun , Wang Chao , Xiong Jie
Published: December 2018

Significant progress has achieved for developing lithium–sulfur (Li–S) batteries with high specific capacities and excellent cyclic stability. However, some critical issues emerge when attempts are made to raise the areal sulfur loading and increase the operation current density to meet the standards for various industrial applications. In this work, polyethylenimine‐functionalized carbon dots (PEI‐CDots) are designed and prepared for enhancing performance of the Li–S batteries with high sulfur loadings and operation under high current density situations. Strong chemical binding effects towards polysulfides and fast ion transport property are achieved in the PEI‐CDots‐modified cathodes. At a high current density of 8 mA cm−2, the PEI‐CDots‐modified Li–S battery delivers a reversible areal capacity of 3.3 mAh cm−2 with only 0.07% capacity decay per cycle over 400 cycles at 6.6 mg sulfur loading. Detailed analysis, involving electrochemical impedance spectroscopy, cyclic voltammetry, and density functional theory calculations, is done for the elucidation of the underlying enhancement mechanism by the PEI‐CDots. The strongly localized sulfur species and the promoted Li+ ion conductivity at the cathode–electrolyte interface are revealed to enable high‐performance Li–S batteries with high sulfur loading and large operational current.
Theoretical versus Practical Energy: A Plea for More Transparency in the Energy Calculation of Different Rechargeable Battery Systems
Authors: Betz Johannes , Bieker Georg , Meister Paul , Placke Tobias , Winter Martin , Schmuch Richard
Published: December 2018

Electrochemical energy storage at a large scale poses one of the main technological challenges of this century. The scientific community in academia and industry worldwide intensively is exploring various alternative rechargeable battery concepts beside state‐of‐the‐art lithium ion batteries (LIBs), for example, all‐solid‐state batteries, lithium/sulfur batteries, magnesium/sulfur batteries or dual‐ion batteries that could outperform LIBs in different aspects. Often, these concepts also promise very high theoretical energies per mass or volume. However, as theoretical values exclude numerous relevant parameters, they do not translate directly into practically achievable energy values: The gaps between practical capacities and voltages compared to the theoretical values differ for each system. In order to provide high transparency and to illustrate which cell components are most important in the limitation of the practical energy values, in this study, the specific energies and energy densities are calculated in six subsequent steps—from the theoretical energy values of the active materials alone to the practical energy values in an 18650 cylindrical cell. By providing a tool to calculate the energy values of six different battery technologies with different assumptions made evident, this study aims for more transparency and reliability in the comparison of different cell chemistries.
Deterministic global flowsheet optimization: Between equation‐oriented and sequential‐modular methods
Authors: Bongartz Dominik , Mitsos Alexander
Published: December 2018

Flowsheet optimization problems often exhibit multiple (suboptimal) local solutions. However, deterministic global optimization can get prohibitively expensive with increasing flowsheet size and has been mostly restricted to equation‐oriented flowsheet models. In this work, we demonstrate how a reduced‐space formulation for global optimization (a hybrid between equation‐oriented and sequential‐modular methods) can be applied to flash calculations as well as a process flowsheet combining flash units, reaction, and recycling, and investigate the influence of model formulation on solution time. Both for flash units using ideal or nonideal thermodynamics as well as for the flowsheet, the reduced‐space formulation can be solved over an order of magnitude faster than a fully equation‐oriented formulation. This demonstrates the potential of the approach even for flowsheets with implicit unit operations. However, the results also highlight the importance of identifying suitable model formulations at the unit operation level as well as the flowsheet level. © 2018 American Institute of Chemical Engineers AIChE J, 65: 1022–1034, 2019
Dynamic real‐time optimization for a CO2 capture process
Authors: Thierry David , Biegler Lorenz T.
Published: December 2018

Growing awareness of climate change has led to increased focus on new energy processes that mitigate generation of CO2, or provide for its efficient capture. To enable the development of these processes, advanced modeling and optimization platforms have been created. New capabilities among platforms include efficient solution strategies for online optimization problems. For real time, dynamic optimization of CO2 capture processes, we demonstrate the application of the Python‐based Pyomo platform to facilitate realization of Moving Horizon Estimation and Nonlinear Model Predictive Control, through novel nonlinear optimization and sensitivity strategies. This capability allows large scale, first principle models to be applied for online optimization. Here, we introduce the Control and Adaptation with Predictive Sensitivity Enhancements (CAPRESE) framework to demonstrate this framework for advanced energy processes. Moreover, we present two case studies: profile tracking with detailed tray‐by‐tray distillation models and Bubbling Fluidized Bed reactors for CO2 capture. © 2018 American Institute of Chemical Engineers AIChE J, 65: e16511 2019
From dynamic response surface models to the identification of the reaction stoichiometry in a complex pharmaceutical case study
Authors: Santos‐Marques Jacob , Georgakis Christos , Mustakis Jason , Hawkins Joel M.
Published: December 2018

The dynamic response surface methodology (DRSM) (Klebanov and Georgakis, Ind Eng Chem Res. 2016;55(14):4022–4034) was proposed as a generalization of the classical response surface methodology (RSM). The power of DRSM is evaluated here in a blind test against a complex pharmaceutical process containing 10 observed species involved in eight reactions. The obtained DRSM models, one for each species, accurately represented the time‐varying concentrations of 8 of the 10 species. The DRSMs for two intermediate species suffered a bit from oscillatory behavior toward the end of the batch, due to their small concentration values and the polynomial‐based model. These DRSM models greatly facilitated the application of target factor analysis (Bonvin and Rippin, Chem Eng Sci. 1990; 45(12): 3417–3426) correctly identifying six of the eight true reaction stoichiometries, whereas all six false reactions were rejected. In addition, the ability to distinguish true and false reaction stoichiometries was not affected by a less informative design of experiments (DoEs) than the original center composite design (CCD). © 2018 American Institute of Chemical Engineers AIChE J, 65: 1173–1185, 2019
Physical activity and time budgets of Hadza forager children: Implications for self‐provisioning and the ontogeny of the sexual division of labor
Authors: Froehle Andrew W. , Wells G. Kilian , Pollom Trevor R. , Mabulla Audax Z. P. , Lew‐Levy Sheina , Crittenden Alyssa N.
Published: December 2018

Objectives

To determine the effects of age and sex on physical activity and time budgets of Hadza children and juveniles, 5‐14 years old, including both in‐camp and out‐of‐camp activities.

Methods

Behavioral data were derived from ~15 000 hourly in‐camp scan observations of 76 individuals and 13 out‐of‐camp focal follows on nine individuals. The data were used to estimate energy expended and percentage of time engaged in a variety of routine activities, including food collection, childcare, making and repairing tools, and household maintenance.

Results

Our results suggest that (1) older children spend more time in economic activities; (2) females spend more time engaged in work‐related and economic activities in camp, whereas males spend more time engaged in economic activities out of camp; and (3) foraging by both sexes tends to net caloric gains despite being energetically costly.

Conclusions

These results show that, among the Hadza, a sexual division of labor begins to emerge in middle childhood and is well in place by adolescence. Furthermore, foraging tends to provide net caloric gains, suggesting that children are capable of reducing at least some of the energetic burden they place upon their parents or alloparents. The findings are relevant to our understanding of the ways in which young foragers allocate their time, the development of sex‐specific behavior patterns, and the capacity of children's work efforts to offset the cost of their own care in a cooperative breeding environment.
One small step: A review of Plio‐Pleistocene hominin foot evolution
Authors: DeSilva Jeremy , McNutt Ellison , Benoit Julien , Zipfel Bernhard
Published: December 2018

Bipedalism is a hallmark of being human and the human foot is modified to reflect this unique form of locomotion. Leonardo da Vinci is credited with calling the human foot “a masterpiece of engineering and a work of art.” However, a scientific approach to human origins has revealed that our feet are products of a long, evolutionary history in which a mobile, grasping organ has been converted into a propulsive structure adapted for the rigors of bipedal locomotion. Reconstructing the evolutionary history of foot anatomy benefits from a fossil record; yet, prior to 1960, the only hominin foot bones recovered were from Neandertals. Even into the 1990s, the human foot fossil record consisted mostly of fragmentary remains. However, in the last two decades, the human foot fossil record has quadrupled, and these new discoveries have fostered fresh new perspectives on how our feet evolved. In this review, we document anatomical differences between extant ape and human foot bones, and comprehensively examine the hominin foot fossil record. Additionally, we take a novel approach and conduct a cladistics analysis on foot fossils (n = 19 taxa; n = 80 characters), and find strong evidence for mosaic evolution of the foot, and a variety of anatomically and functionally distinct foot forms as bipedal locomotion evolved.
Buffered or impaired: Maternal anemia, inflammation and breast milk macronutrients in northern Kenya
Authors: Fujita Masako , Paredes Ruvalcaba Nerli , Wander Katherine , Corbitt Mary , Brindle Eleanor
Published: December 2018

Background

Maternal anemia has adverse consequences for the mother‐infant dyad. To evaluate whether and how milk nutrient content may change in ways that could “buffer” infants against the conditions underlying maternal anemia, this study assessed associations between milk macronutrients and maternal iron‐deficiency anemia (IDA), non‐iron‐deficiency anemia (NIDA), and inflammation.

Methods

A secondary analysis of cross‐sectional data and milk from northern Kenya was conducted (n = 204). The combination of hemoglobin and transferrin receptor defined IDA/NIDA. Elevated serum C‐reactive protein defined acute inflammation. The effects of IDA, NIDA, and inflammation on milk macronutrients were evaluated in regression models.

Results

IDA (β = 0.077, p = .022) and NIDA (β = 0.083, p = .100) predicted higher total protein (ln). IDA (β = −0.293, p = .002), NIDA (β = −0.313, p = .047), and inflammation (β = −0.269, p = .007) each predicted lower fat (ln); however, anemia accompanying inflammation predicted higher fat (β = 0.655, p = .007 for IDA and β = 0.468, p = .092 for NIDA). NIDA predicted higher lactose (β = 1.020, p = .003).

Conclusions

Milk macronutrient content both increases and decreases in the presence of maternal anemia and inflammation, suggesting a more complicated and dynamic change than simple impairment of nutrient delivery during maternal stress. Maternal fat delivery to milk may be impaired under anemia. Mothers may buffer infant nutrition against adverse conditions or poor maternal health by elevating milk protein (mothers with IDA/NIDA), lactose (mothers with NIDA), or fat (mothers with anemia and inflammation). This study demonstrates the foundational importance of maternal micronutrient health and inflammation or infection for advancing the ecological understanding of human milk nutrient variation.
Time to peak velocity in the main pulmonary artery as a marker of persistent pulmonary hypertension in neonates
Authors: Gately Callum , Patel Harshad
Published: December 2018

Purpose

To assess right ventricular systolic time intervals, specifically, time to peak velocity (TPV) in the pulmonary artery as a marker of persistent pulmonary hypertension of the newborn (PPHTN).

Methods

This was a retrospective case–control study of 30 infants with pulmonary hypertension requiring intensive care management. Cardiac ultrasounds were re‐analysed, comparing TPV measurements to a group of 31 controls who had cardiac ultrasounds performed for incidental murmurs with structurally normal hearts.

Results

Time to peak velocity was significantly shorter in the PPHTN group compared to controls, 47 vs. 95 ms, respectively. This was statistically significant with a P‐value of <0.001.

Conclusion

Time to peak velocity in the pulmonary artery is a useful marker of PPHTN in the first week of life. This measurement is especially useful if neither tricuspid regurgitation or a patent ductus are present for interrogation on ultrasound.
Hochdurchsatzstrategien zur Entdeckung und Optimierung katalytischer Reaktionen
Authors: Isbrandt Eric S. , Sullivan Ryan J. , Newman Stephen G.
Published: December 2018

Die homogene Katalyse stellt Chemikern zahlreiche Transformationen zur Verfügung, die einen raschen Aufbau organischer Moleküle ermöglichen. Allerdings sind diese Reaktionen komplex, da sie viele substratabhängige mechanistische Schritte erfordern, die harmonisch unter einheitlichen experimentellen Bedingungen ablaufen müssen. Infolgedessen führen Synthesechemiker oftmals arbeitsintensive empirische Studien durch, um geeignete Katalysatoren, Lösungsmittel und Additive zu ermitteln, mit denen hohe Ausbeuten und Selektivitäten erreicht werden können. In diesem Kurzaufsatz werden neu entwickelte Hilfsmittel, Techniken und Strategien beschrieben, die diesen Entwicklungsprozess verbessern. Speziell die Anwendung von Hochdurchsatzverfahren zur Durchführung von mehr Experimenten, Prinzipien der Versuchsplanung und statistische Hilfsmittel für Vorhersagemodelle werden diskutiert.
Zweizähnige Bor‐Lewis‐Säuren und ihre Selektivität in der Wirt‐Gast‐Komplexbildung
Authors: Niermeier Philipp , Blomeyer Sebastian , Bejaoui Younes K. J. , Beckmann J. Louis , Neumann Beate , Stammler Hans‐Georg , Mitzel Norbert W.
Published: December 2018

Zweizähnige Bor‐Lewis‐Säuren wurden ausgehend von 1,8‐Diethinylanthracen in zwei Schritten synthetisiert. Dazu wurden die endständigen Alkine zunächst stannyliert und anschließend Zinn‐Bor‐Austauschreaktionen mit verschiedenen Chlorboranen durchgeführt. Die Reaktionen liefern einen sehr selektiven Zugang zu den Zielverbindungen in hoher Reinheit und mit guten bis sehr guten Ausbeuten. Komplexierungsexperimente von 1,8‐Bis[(diphenylboranyl)ethinyl]anthracen mit Stickstoffbasen (Pyridin, Pyrimidin, TMEDA) führen zur Bildung stabiler Addukte, deren Strukturen mithilfe von Röntgenbeugung ermittelt wurden. Konkurrenzreaktionen belegen den selektiven Austausch der Gastmoleküle und quantenchemische Rechnungen liefern Informationen zu ihrer Energetik. Einblicke in das dynamische Verhalten des TMEDA‐Addukts ergaben sich aus Tieftemperatur‐NMR‐Experimenten.
Luminescent Radical‐Excimer: Excited‐State Dynamics of Luminescent Radicals in Doped Host Crystals
Authors: Kato Ken , Kimura Shun , Kusamoto Tetsuro , Nishihara Hiroshi , Teki Yoshio
Published: December 2018

The excited‐state dynamics of the photostable luminescent organic radical (3,5‐dichloro‐4‐pyridyl)bis(2,4,6‐trichlorophenyl)methyl (PyBTM) doped in a host crystal was investigated by using optically detected magnetic resonance (ODMR) and time‐resolved emission spectroscopies. In the radical system, the unpaired electron can be used as the probe for studying the electronic state and its dynamics. The mixed crystal with a high concentration of the radical showed excimer emission, together with the monomer emission. The ODMR signals were observed with opposite signs for monitoring the monomer and the excimer emissions. Based on their temperature and concentration dependencies, the excited‐state dynamics on the doped crystal and the mechanism of the excimer formation and the ODMR signal generation are discussed with the help of the quantum mechanical simulation of the excited‐state spin dynamics. The initial process of excimer formation has been clarified for the first time from the viewpoint of the spin‐dynamics.
Recent Advances and Challenges in the Design of Organic Photoacid and Photobase Generators for Polymerizations
Authors: Zivic Nicolas , Kuroishi Paula K. , Dumur Frédéric , Gigmes Didier , Dove Andrew P. , Sardon Haritz
Published: December 2018

Photopolymerization, or the use of light to trigger polymerization, is one of the most exciting technologies for advanced manufacturing of polymers. One of the key components in the photopolymerization processes is the photoactive compound that absorbs the light, generating the active species that promotes the polymerization and largely determines the final properties of the material. The field of photopolymerization has been dominated by photoradical generators to mediate radical reactions. In the last decade, to expand the number of polymers that can be prepared by photopolymerization, intensive research has been devoted to the synthesis and utilization of photoactive molecules that are able to generate a base or an acid upon irradiation. These organic compounds are known to promote not only the ring‐opening polymerization of various heterocyclic monomers such as lactones, carbonates, or epoxides but also to trigger the step‐growth synthesis of polyurethanes. This Minireview highlights the recent advances in the development of organic photobase and photoacid generators, with the aim of encouraging the wider application of these photoactive compounds in the photopolymerization area and to expand the use of these polymers in advanced manufacturing processes.
High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions
Authors: Isbrandt Eric S. , Sullivan Ryan J. , Newman Stephen G.
Published: December 2018

Homogeneous catalysis has provided chemists with numerous transformations to enable rapid construction of organic molecules. However, these reactions are complex, requiring multiple substrate‐dependent mechanistic steps to operate in harmony under a single set of experimental conditions. As a consequence, synthetic chemists often carry out laborious, empirical screening to identify suitable catalysts, solvents, and additives to achieve high yields and selectivity. In this Minireview, recently developed tools, technologies, and strategies will be described that improve this development process. In particular, the application of high throughput techniques to run more experiments, experimental design principles to access better data, and statistical tools to provide predictive models will be discussed.
Novel N‐Alkylbenzimidazole‐Ruthenium (II) complexes: Synthesis and catalytic activity of N‐alkylating reaction under solvent‐free medium
Authors: Şahin Neslihan , Özdemir Namık , Gürbüz Nevin , Özdemir İsmail
Published: December 2018

In this article, direct N‐alkylation reactions of amines with alcohols derivatives have been investigated. For this purpose, a new series ruthenium (II) complexes bearing N‐coordinated benzimidazole complexes with have been synthesized and fully characterized by elemental analysis, FT‐IR, 1H NMR and, 13C NMR spectroscopies. Additionally, the structures of the complexes 2b and 2c have been confirmed by X‐ray crystallography. Although the N‐alkylating reaction is usually performed in toluene, the catalytic study of complexes 2a‐d has carried out no additional solvent and alcohol acted both as solvent and reactant of alkylating by using a little excess of alcohols. Surprisingly, conversion and selectivity of amine product for alkylation reaction have been seen high in medium solvent‐free relative to in toluene.
Calcium and strontium anthranilato complexes as effective Fusarium moniliforme controlling agents
Authors: Abd‐Elmonsef Mahmoud Ghada , Zidan Amna S.A. , Aly Aref A.M. , Mosbah Hanan K. , Ibrahim Ahmed B.M.
Published: December 2018

This paper presents the one‐pot reaction synthesis of coordination calcium and strontium compounds [Ca(L)2(H2O)2 1 and Sr(L)2(H2O)2 2] with the 2‐(4‐chlorophenylamino) benzoic acid ligand (HL = C13H10NO2Cl). The complexes were obtained in good yields, and their structures were corroborated according to their CHN, spectroscopic (IR and UV/Vis.) and solution molar conductivity data as the latter confirmed their molecular nature. Additionally, the powder X‐ray diffraction pattern of the complexes was used to determine the cell parameters and the hkl indices together with their corresponding 2θ values. The microbial resistance against the currently available antifungal agents requires searching for new antifungal compounds. Promising fungicidal activities of these coordination complexes were determined against the Fusarium corn disease as complexes 1 and 2 at 30°C inhibited the grain pathogenicity by 70% and 66%, respectively. Moreover, 1 and 2 retarded the amylase enzymes that are responsible for the pathogenicity by 35.13% and 26.22% at 30°C.
Green synthesis of 1,2,3‐triazoles via Cu2O NPs on hydrogen trititanate nanotubes promoted 1,3‐dipolar cycloadditions
Authors: Bhoomireddy Rajendra Prasad Reddy , Narla L.G. Bhavani , Peddiahgari Vasu Govardhana Reddy
Published: December 2018

Cu2O nanoparticles supported on hydrogen trititanate nanotubes (Cu2O/HTNT) catalysts have been efficiently catalyzed the multicomponent synthesis of 1,2,3‐triazoles in water at room temperature from different azide precursors, for example organic halides, sulfonates and anilines. The catalysts were synthesized by hydrothermal & wet‐impregnation methods and was characterized by HR‐TEM, EDS, XRD, XPS, N2‐adsorption desorption and ICP‐MS analysis. The catalyst could be recycled by centrifugation and reused up to seven cycles. The 1‐benzyl‐4‐(4‐chlorophenyl)‐1H‐1,2,3‐triazole (25) structure was proven by single crystal X‐ray diffraction studies.
Post‐polymerization functionalization to a novel phosphorus‐ and nitrogen‐containing polyether coating for flame retardant treatment of PET fabric
Authors: Xia Jianrong , Su Yumiao , Li Wenmu
Published: December 2018

Concerns about the rising trend of stringent fire safety regulations and demands for reduction in the fire hazard call for a careful evaluation of the environmental impact of flame retardant materials choices. With the worldwide bans and restrictions in the use of traditional halogen‐based fire retardant systems, phosphorus/nitrogen synergistic flame retardants became evident. We report here a novel phosphorus‐ and nitrogen‐containing polyether (PN‐PEO) prepared by post‐polymerization functionalization. The resultant polyethers (PN‐PEO) were subsequently coated onto the surface of poly(ethylene terephthalate) (PET) fabrics by a simple solution‐dipping method to exploit a highly efficient fire retardant. It was found that the loadings of 17.8% PN‐PEO had a strong barrier effect in the char layer of the PN‐POE‐coated PET fabrics after exposed to the torch flame, and resulted in complete suppression of PET fabrics ignition on radiant heat exposure. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2019,136, 47299.
Temperature and shear rate distributions of gas‐assisted injection molded (GAIM) polypropylene and the application in forecast of cooling time
Authors: Yang Bin , Ding Mengya , Shi You , Hu Lei , Xia Ru , Miao Ji‐Bin , Cao Ming , Qian Jia‐Sheng , Chen Peng , Zhang Yu‐Chuan , Fu En‐Fa
Published: December 2018

An umbrella handle product of polypropylene molded by gas‐assisted injection molding (GAIM) was studied from both aspects: theoretical modeling and simulation as well asin situtemperature measurement. The simulation was primarily through the use of the commercial softwareMoldflow(version 6.1) coupled with enthalpy transformation method (ETM) in an attempt to investigate the shear rate and temperature fields during GAIM process. A four‐parameter model (FPM) was used to nonlinearly fit the temperature decays during the GAIM cooling stage on the basis of a three‐parameter model (TPM) raised previously in our group. The FPM showed perfect fitting effect as well as presented fairly acceptable cooling time (tc) prediction in comparison to experimental data, which could better reflect the nature of crystalline polymers during melt crystallization process. The understanding of the shear rate and temperature fields would be of practical importance to the further research on relationship of “processing–structure–property” as well as the optimization of cooling parameters for industrial GAIM operations of crystalline polymers. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci.2019,136, 47390.
Discontinuous carbon fiber/polyamide composites with microencapsulated paraffin for thermal energy storage
Authors: Fredi Giulia , Dorigato Andrea , Unterberger Seraphin , Artuso Nicolò , Pegoretti Alessandro
Published: December 2018

This work focuses on the development of multifunctional thermoplastic composites with thermal energy storage capability. A polyamide 12 (PA12) matrix was filled with a phase change material (PCM), constituted by paraffin microcapsules (Tmelt = 43 °C), and reinforced with carbon fibers (CFs) of two different lengths (chopped/CF “long”[CFL] and milled/CF “short” [CFS]). DSC tests showed that the melting/crystallization enthalpy values increase with the PCM weight fraction up to 60 J/g. The enthalpy was 41–94% of the expected value and decreased with an increase in the fiber content, because the capsules were damaged by the increasing viscosity and shear stresses during compounding. Long CFs increased the elastic modulus (+316%), tensile strength (+26%), and thermal conductivity (+54%) with respect to neat PA12. Thermal imaging tests evidenced a slower cooling for the samples containing PCM, and once again the CFS‐containing samples outperformed those with CFL, due to the higher effective PCM content. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47408.
Influence of interfacial compatibilizer, silane modification, and filler hybrid on the performance of NR/NBR blends
Authors: Li Jingchao , Lu Yonglai , Jin Zhenhuan , Zhang Liqun
Published: December 2018

The effects of epoxidized natural rubber (ENR) as a compatibilizer, silane in situ modification, and filler hybrid on the properties of natural rubber/acrylonitrile–butadiene rubber blends were systematically studied. Phase change with the incorporation of ENR was quantitatively characterized via atomic force microscope quantitative nanomechanics technique. The results show that ENR could greatly reduce the dispersed domain size and increase the interfacial thickness; however, this compatibilizing effect reached the limit when ENR content was 5 parts per hundred rubber (phr). If the content is further increased, the redundant ENR start to gather at the interface and thus form a third phase. The macroscopic dynamic performance measurement was well in accordance with the microscale observation; the blend with 5 phr of ENR presented the lowest heat generation. The results also revealed that silane modification could significantly improve the overall properties, which benefited from better filler dispersal as evidenced by transmission electron microscopy. Finally, the effect of filler hybrid [silica and carbon black (CB)] was studied. It turned out that the blend containing 20 phr silica and 32 phr CB synchronously possessed high wet grip property, low rolling resistance, and high wear resistance, which makes it very promising for the high‐performance tire application. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47421.
Shape outline extraction software (DiaOutline) for elliptic Fourier analysis application in morphometric studies
Authors: Wishkerman Asher , Hamilton Paul B.
Published: December 2018

Premise of the Study

Studies of plant cell and organ outline using shape analysis for taxonomic and morphological research have increased in the past decade. However, there are a limited number of available modern, intuitive, and easy software tools to conduct this work.

Methods

We developed a tool for shape outline extraction using MATLAB accompanied with R scripts to perform elliptic Fourier analysis. To demonstrate the shape tool, we applied the software and scripts for genera and species shape determinations of diatom (single cell) species with x‐, y‐, and x‐ + y‐shape symmetries.

Results

Using the shape analysis tool, we were able to identify and distinguish different diatom taxa based on forms representing size diminutions associated with population changes.

Discussion

Independent of symmetry, species were successfully distinguished using supervised and unsupervised analyses. We hope that these shape analysis tools will be used to add another metric to plant science studies.
Hatchery‐reared endangered Colorado pikeminnow (Ptychocheilus lucius) undergo a gradual transition to piscivory after introduction to the wild
Authors: Franssen Nathan R. , Gilbert Eliza I. , Gido Keith B. , Propst David L.
Published: December 2018

Disruption of ecosystems by human activities has caused worldwide extinction threats, which has prompted conservationists to implement captive breeding programmes that aid the recovery of imperilled species. Understanding factors that limit the survival of hatchery‐spawned fishes after stocking is critical to future conservation efforts using captive populations.

As the size at which juvenile piscivorous fishes shift to consuming other fish can influence their survival, the transition to piscivory by hatchery‐spawned Ptychocheilus lucius Girard, 1856 (Colorado pikeminnow) was investigated after stocking the San Juan River in New Mexico, Colorado, and Utah, USA. The stable isotope 15N was used to track ontogenetic changes in the trophic position of individuals stocked at age 0, with the expectation that they would become fully piscivorous by age 2. By sampling the isotopic signatures of Colorado pikeminnow across multiple years, the ability of river discharge and densities of fish prey to explain interannual variation in trophic position was also explored.

Annual variation in river flow and the densities of fish prey had little predictive power in explaining variation in δ15N of age‐1 or age‐2 Colorado pikeminnow. After assessing the isotopic signatures of potential prey, a Bayesian isotopic mixing model suggested that invertebrates comprised nearly 25% of the diet of of both age‐1 and age‐2 individuals. The relationship between Colorado pikeminnow size and δ15N within stocked cohorts indicated that juveniles slowly transitioned to consuming fish prey as they grew, rather than abruptly switching, as indicated from a limited number of dietary studies using wild fish.

Together, these results suggest that Colorado pikeminnow stocked into the San Juan River slowly transition to consuming fish prey. If this pattern leads to poor survival and recruitment, the effectiveness of this management action for conservation could be compromised.
Maternal Pre‐pregnancy Body Mass Index and Gestational Weight Gain in Relation to Autism Spectrum Disorder and other Developmental Disorders in Offspring
Authors: Windham Gayle C. , Anderson Meredith , Lyall Kristen , Daniels Julie L. , Kral Tanja V.E. , Croen Lisa A. , Levy Susan E. , Bradley Chyrise B. , Cordero Christina , Young Lisa , Schieve Laura A.
Published: December 2018

Most prior studies examining maternal pre‐pregnancy body mass index (BMI) in relation to offspring autism spectrum disorders (ASD) have reported an association, though findings are not uniform and few have also examined gestational weight gain (GWG). Therefore, we examined both in the Study to Explore Early Development, a multi‐site case–control study of children born in 2003–2006. Children identified from clinics, schools, and birth certificates were enrolled at ages 2–5 year and using standardized developmental evaluations, classified as: ASD, other developmental delays (DD), or population‐based controls. Maternal height, weight, and GWG were self‐reported during the telephone interview. Three primary weight risk factors were examined: (a) Pre‐pregnancy BMI, classified as underweight to obese, (b) GWG continuous and categorized as quintiles, and (c) Institute of Medicine clinical weight‐gain recommendations. Odds ratios adjusted (AOR) for sociodemographic and prenatal factors were calculated among term singletons, comparing the ASD (n = 540) or DD (n = 720) groups to the control group (n = 776). The AOR of ASD and maternal obesity was 1.37 (95%CI 0.98–1.92). Associations with higher GWG were stronger (Quintile5 vs. Quintile3 AOR = 1.58, 95%CI 1.08–2.31), and particularly so among overweight/obese women (AOR = 1.90, 95%CI 0.98–3.68). DD was associated with maternal overweight and obesity (obesity AOR = 1.48, 95%CI 1.08–2.02), but not with total GWG or clinical recommendations. High maternal BMI and GWG are risk factors for other pregnancy and child outcomes, and our results suggest they may also represent modifiable risk factors for neurodevelopmental outcomes. Autism Res 2019, 12: 316–327 © 2018 International Society for Autism Research, Wiley Periodicals, Inc.

Lay Summary

In a large, national study, we found that children with autism were more likely than unaffected children to have mothers with higher weight gain during pregnancy; risk of autism may be even stronger if mothers were also overweight before pregnancy. Children with other developmental delays were more likely to have mothers who were overweight or obese before pregnancy, but not who gained more weight during pregnancy. Overweight and weight gain may represent factors that could be modified.
Understanding sustainable consumption in an emerging country: The antecedents and consequences of the ecologically conscious consumer behavior model
Authors: Yarimoglu Emel , Binboga Gul
Published: December 2018

For past few decades, consumers have lately started to adapt sustainable consumption in emerging countries. The increasing importance of sustainable consumption led the researchers to analyze green purchase and ecological behaviors. The aim of this study was to examine the antecedents of ecologically conscious consumer behavior model and show the relationships among ecologically conscious consumer behavior, green purchase conspicuous behavior, and green purchase intention based on the theory of planned behavior in an emerging country. Data were collected from 650 consumers in Turkey, one of the emerging countries, by using face‐to‐face survey technique and analyzed by factor analyses and structural equation modelling. In findings, environmental concern, altruism, and perceived consumer effectiveness were found as the antecedents of the model, and there were significant effects of ecologically conscious consumer behaviors on green purchase conspicuous behaviors and green purchase intentions.
Knockdown long noncoding RNA nuclear paraspeckle assembly transcript 1 suppresses colorectal cancer through modulating miR‐193a‐3p/KRAS
Authors: Zhu Zhouting , Du Shangce , Yin Kai , Ai Shichao , Yu Mengchao , Liu Yanqing , Shen Yan , Liu Minghui , Jiao Ruihua , Chen Xi , Guan Wenxian
Published: December 2018

The nuclear paraspeckle assembly transcript 1 (abbreviated as NEAT1), a nuclear sufficient long noncoding RNA (abbreviated as lncRNA), has aroused a rising concern in recent years. As uncovered by reports, the increase in NEAT1 is related to the deteriorated prognosis of lung cancer, breast cancer, hepatocellular cancer, and colorectal cancer (abbreviated as CRC). Thus far, the mechanism of NEAT1 has not been elucidated by the existing researches. The impact of knockdown of both NEAT1 and its predicted downstream miR‐193a‐3p in CRC cells was examined here to delve into their interactions and mechanisms. Additionally, the target of miR‐193a‐3p, Kirsten rat sarcoma viral oncogene homolog (abbreviated as KRAS), was also predicted by bioinformatics algorithms. Small interfering RNA and antisense oligonucleotides that inhibit NEAT1, as well as overexpression or knockdown of miR‐193a‐3p, were adequately drawn upon to confirm that NEAT1 serves as a miR‐193a‐3p sponge or competing endogenous RNA, to impact miR‐193a‐3p's further functions, including modulating KRAS proteins, both in vitro and in vivo. Generally, lncRNA NEAT1/hsa‐miR‐193a‐3p/KRAS axis was substantiated in CRC cells and could provide novel insight into both diagnostic and therapeutic advancement in CRC.
V2O5 and its Carbon‐Based Nanocomposites for Supercapacitor Applications
Authors: Majumdar Dipanwita , Mandal Manas , Bhattacharya Swapan K.
Published: December 2018

Vanadium pentoxide (V2O5) is renowned among the highly efficient supercapacitor electrode‐materials for high power and energy densities, excellent specific capacitance, prolonged cycle lives, variable oxidation states of V, reversible nature of interconversions, theoretical importance, etc. Various synthetic methodologies and morphologies, formation of composites, and doping for tuning properties are the additional causes of interest. Different synthetic techniques like sol‐gel, solvothermal, electro‐deposition, electro‐spinning, atomic layer deposition, etc. are employed to prepare V2O5‐based electrode materials with merits and demerits. High rate of material agglomeration and poor conductivity limit its usage in pristine morphology. Accordingly, the impact on charge storage behavior of V2O5 on blending with various carbon‐based systems has been explored for materials like activated carbons, conducting polymers, carbon nanotubes and functionalized graphene systems as binary/ternary composites. The aim has been to optimize the key factors such as reduced nanostructure lumping, minimal interfacial resistance and ultrafast charge diffusion across hollow porous structures which may eventually lead to the theoretically expected high specific capacitance (>1000 F g−1). In this review, we have discussed on the recent progress in the research of V2O5‐based materials and highlighted on the correlation between morphology and electrochemical performances. In the course, we have attempted to delineate the advantage‐disadvantages of different composite morphologies that may help to outline the present status and future aspects of these materials that the authors believe will be of first‐hand assistance especially to the beginners in the field of research.
Non‐Classical Synthons: Supramolecular Recognition by S⋅⋅⋅O Chalcogen Bonding in Molecular Complexes of Riluzole
Authors: Thomas Sajesh P. , Kumar Vijith , Alhameedi Khidhir , Guru Row T. N.
Published: December 2018

Classical examples of supramolecular recognition units or synthons are the ones formed by hydrogen bonds. Here, we report the ubiquity of a S⋅⋅⋅O chalcogen bonded synthon observed in a series of supramolecular complexes of the amyotrophic lateral sclerosis drug riluzole. Although the potential of higher chalcogens such as Se and Te to form robust and directional chalcogen bonded motifs is known, intermolecular sulfur chalcogen bonding is considered to be weak owing to the lower polarizability of S atoms. Here, the robustness and electronic nature of a S⋅⋅⋅O chalcogen bonding non‐classical synthon, and the origin of its exceptional directionality have been explored. Bond orders of the drug–coformer chalcogen bonding are found to be as high as one third of a single bond, and they are largely ionic in nature. The contribution of the S⋅⋅⋅O chalcogen bonded motifs to the lattice energies of a series of crystals from the Cambridge Structural Database has been analyzed, showing they can be indeed significant, especially in molecules devoid of strong hydrogen bond donor groups.
The Preparation of Luminescent, Mechanochromic Molecular Containers from Non‐Emissive Components: The Box Cations, [Au6(Triphos)4Br]5+ and [Au6(Triphos)4Br2]4+
Authors: Walters Daniel T. , Powers Xian B. , Olmstead Marilyn M. , Balch Alan L.
Published: December 2018

Two new molecular boxes, the mono‐bromo box [Au6(Triphos)4Br](SbF6)5⋅6(CH2Cl2), 4 mB, and the dibromo box, [Au6(Triphos)4Br2⋅H2O](SbF6)4⋅4(CH2Cl2), 5 dB, have been prepared in crystalline form. Although constructed from non‐luminescent components, both are strongly luminescent. Like its chloro counterpart, the mono‐bromo box [Au6(Triphos)4Br](SbF6)5⋅6(CH2Cl2), 4 mB, is mechanochromic. Under grinding, it loses its luminescence. The bromo‐bridged helicate, [(μ‐Br){Au3(Triphos)2}2](CF3SO3)5⋅2(CH2Cl2), 3μ‐H, with a cation that is isomeric with the box [Au6(Triphos)4Br]5+, has also been prepared and crystallographically characterized. Unlike its chloro analogue, [(μ‐Br){Au3(Triphos)2}2](CF3SO3)5⋅2(CH2Cl2) is not luminescent. Thus, the cation produced upon grinding may be the cation present in the bromo‐bridged helicate, [(μ‐Br){Au3(Triphos)2}2](CF3SO3)5⋅2(CH2Cl2), 3μ‐H. The dibromo box, [Au6(Triphos)4Br2⋅H2O](SbF6)4⋅4(CH2Cl2), 5 dB, is not significantly mechanochromic.
[C5H12N]SnCl3: A Tin Halide Organic–Inorganic Hybrid as an Above‐Room‐Temperature Solid‐State Nonlinear Optical Switch
Authors: Liu Xitao , Ji Chengmin , Wu Zhenyue , Li Lina , Han Shiguo , Wang Yuyin , Sun Zhihua , Luo Junhua
Published: December 2018

Nonlinear optical (NLO) switches driven by a solid‐state structural phase transition have attracted extensive attention; however, above‐room‐temperature solid‐state NLO switch materials are still sparse. Herein, we report an above‐room‐temperature tin halide organic–inorganic hybrid quadratic NLO switchable material, N‐methylpyrrolidinium trichloride stannite ([C5H12N]SnCl3, MPSC). The MPSC crystal exhibits a phase‐matchable NLO property that is 1.1 times that of KH2PO4 (KDP) and NLO switching behavior, changing from a high second harmonic generation (SHG) response to a low SHG response at 383 K, thereby demonstrating its prospective applications in the field of nonlinear optics. Variable‐temperature crystal structural analysis combined with theoretical calculations revealed that the large NLO response stems from the inorganic SnCl3 moiety, whereas the high‐performance NLO switching properties mainly originate from the order/disorder transformation of the N‐methylpyrrolidinium. This work provides a new approach to designing and exploring new high‐performance quadratic NLO switches involving tin halide organic–inorganic hybrids.
Cleavage of Carbon Disulfide by n‐Propyldiphenylphosphine and Nickel(II) Bromide
Authors: Powers Xian B. , Aristov Michael M. , deGuzman Lauren A. , Olmstead Marilyn M. , Balch Alan L.
Published: December 2018

Carbon disulfide is cleaved by n‐propyldiphenylphosphine and nickel(II) bromide in a one‐step process, to form two unprecedented complexes: orange, [Ni(S2C2(PnPrPh2)2)Br(PnPrPh2)]Br⋅CS2 (1) and purple [Ni{η2‐SC(PnPrPh2)2}Br(PnPrPh2)]Br⋅0.5CS2 (2). Orange (1) contains a dithiolene‐related ligand that results from carbon–carbon bond formation, while purple (2) contains a remarkable ligand in which two n‐propyldiphenylphosphine molecules have added to a carbon atom of a CS unit that is coordinated to nickel.
Light on the Structural Evolution of Photoresponsive Molecular Switches in Electronically Excited States
Authors: Amirjalayer Saeed , Buma Wybren Jan
Published: December 2018

Stimuli‐responsive materials are attracting extensive interest as they offer the opportunity to transform external inputs such as light into a functionality by control at the molecular level. As a result, a large number of molecular building units have been developed that enable switching between two or more states. Since the trajectory describing the transition between the various states defines the efficiency of the usually immobilized unit and the resulting functionality, it does not suffice to merely consider the initial and final states of the switching process. A key challenge is in fact to decipher at the atomic scale the actual motion that takes place after photoexcitation. Understanding and being able to manipulate this trajectory is crucial for an efficient implementation of photoactive molecular switches into functional materials, as well as to rationally develop novel tailor‐made materials. In this Concept article, we highlight the potential to characterize in detail photoinitiated switching mechanisms by combining quantum chemical calculations with advanced laser spectroscopic techniques that probe the vibrational manifold of electronically excited states and its evolution.
Plasmochemical Approach to Template‐Free Synthesis of Highly Crystalline Mesoporous TiO2 within Milliseconds
Authors: Zhang Si‐Yuan , Li Xiao‐Song , Liu Jing‐Lin , Zhu Xiaobing , Zhu Ai‐Min
Published: December 2018

A plasmochemical synthetic strategy for the template‐free and one‐step preparation of highly crystalline mesoporous TiO2 from oxidation of titanium tetraisopropoxide (TTIP) aerosol by gliding arc plasma in a vortex air flow within milliseconds is reported. The scanning electron microscopy, high‐resolution transmission electron microscopy, and nitrogen sorption characterizations confirm the wormhole‐like mesoporous structures. The highly crystalline mesoporous TiO2 has an optimized anatase/rutile weight ratio of about 80/20 for photocatalytic applications, exhibiting superior thermal stability and good photocatalytic activity.
The Incompressible Navier‐Stokes Equations in Vacuum
Authors: Danchin Raphaël , Mucha Piotr Bogusław
Published: December 2018

We are concerned with the existence and uniqueness issue for the inhomogeneous incompressible Navier‐Stokes equations supplemented with H1 initial velocity and only bounded nonnegative density. In contrast to all the previous works on those topics, we do not require regularity or a positive lower bound for the initial density or compatibility conditions for the initial velocity and still obtain unique solutions. Those solutions are global in the two‐dimensional case for general data, and in the three‐dimensional case if the velocity satisfies a suitable scaling‐invariant smallness condition. As a straightforward application, we provide a complete answer to Lions' question in his 1996 book Mathematical Topics in Fluid Mechanics, vol. 1, Incompressible Models, concerning the evolution of a drop of incompressible viscous fluid in the vacuum. © 2018 Wiley Periodicals, Inc.