bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigation of catalytic properties of two new orthopalladated complexes supported on montmorillonite: Synthesis, characterization and application in aerobic oxidation of alcohols
Authors: Karami Kazem , Hashemi Sara , Dinari Mohammad 
Published: November 2016

Two new complexes, [Pd(L1)(C,N)]NO3 (1) and [Pd(L2)(C,N)]NO3 (2) (L1 = 5‐nitro‐1,10‐phenanthroline, L2 = 4‐methyl‐1,10‐phenanthroline, C,N = benzylamine), have been synthesized and characterized using infrared and NMR spectroscopies and elemental analysis. Montmorillonite (MMT‐K10 clay) was used as a solid support for incorporating the cationic part of complexes 1 and 2 to produce catalysts 1 and 2, respectively, as heterogeneous catalysts. Catalyst 1 was identified using powder X‐ray diffraction and scanning and transmission electron microscopies, and the content of palladium obtained from inductively coupled plasma analysis. By changing the electron‐donating group on the L1 ligand with an electron‐withdrawing one, a minor improvement was observed in the catalytic properties. Catalyst 1 showed better efficiency for oxidation of benzyl alcohol in comparison with catalyst 2, so catalyst 1 was used for the aerobic oxidation of alcohols to corresponding aldehydes or ketones without over‐oxidation (with and without bubbling of air). This catalytic system showed high activity towards alcohols under mild conditions. Finally, the reusability of catalyst 1 was investigated with multiple reuses of the supported catalyst in subsequent alcohol oxidation reactions.
Flipping the classroom to improve learning with MOOCs technology
Authors: Muñoz‐Merino Pedro J. , Ruipérez‐Valiente José A. , Delgado Kloos Carlos , Auger Maria A. , Briz Susana , de Castro Vanessa , Santalla Silvia N. 
Published: November 2016

ABSTRACTThe use of Massive Open Online Courses (MOOCs) is increasing worldwide and brings a revolution in education. The application of MOOCs has technological but also pedagogical implications. MOOCs are usually driven by short video lessons, automatic correction exercises, and the technological platforms can implement gamification or learning analytics techniques. However, much more analysis is required about the success or failure of these initiatives in order to know if this new MOOCs paradigm is appropriate for different learning situations. This work aims at analyzing and reporting whether the introduction of MOOCs technology was good or not in a case study with the Khan Academy platform at our university with students in a remedial Physics course in engineering education. Results show that students improved their grades significantly when using MOOCs technology, student satisfaction was high regarding the experience and for most of the different provided features, and there were good levels of interaction with the platform (e.g., number of completed videos or proficient exercises), and also the activity distribution for the different topics and types of activities was appropriate. © 2016 Wiley Periodicals, Inc. Comput Appl Eng Educ 25:15–25, 2017; View this article online at wileyonlinelibrary.com/journal/cae; DOI 10.1002/cae.21774
Design of an Intermediate Fluid Vaporizer for Liquefied Natural Gas
Authors: Xu Shuangqing , Chen Xuedong , Fan Zhichao 
Published: November 2016

AbstractThe intermediate fluid vaporizer (IFV) owns various advantages over other types of liquefied natural gas (LNG) vaporizers. Research findings related to the design of an IFV, including configurational variations, selection of candidate working fluids, one‐dimensional steady‐state thermal model, computational fluid dynamics (CFD) model for thermal dynamic analysis, and cold energy recovery have been reviewed. Further updates to the current one‐dimensional thermal model are needed. A three‐dimensional unsteady CFD model should be established for the instantaneous flow and heat transfer analysis. Integrating the LNG regasification and cold energy recovery will bring more complexity in process design, optimization, and operation.
Impact of Energy Crop Rotation Design on Multiple Aspects of Resource Efficiency
Authors: Peter Christiane , Glemnitz Michael , Winter Katharina , Kornatz Peter , Müller Janine , Heiermann Monika , Aurbacher Joachim 
Published: November 2016

AbstractBiogas production can cause environmental problems due to a biased alignment of one energy crop used as a feedstock, e.g., maize in Germany. Diversification of crop rotations and resource‐efficient management can be the key to sustainable crop management. Four crop rotations on eight sites across Germany were evaluated in terms of their resource efficiency (area use, energy, and economic efficiency) to derive options. Analysis revealed high variation in all indicators under review, with a high variance explanation by the interaction between crop rotation and regional characteristics. Furthermore, results indicate that high area‐specific methane yields do not equate to high energy efficiency. Crop management adaptation is a useful tool for optimizing resource efficiency.
Quick decisions tend to reinforce self‐interest choices among MBA students: The direct and moderating effects of temporal constraint and situational factors in ethical decision making
Authors: Andiappan Meena , Dufour Lucas 
Published: November 2016

AbstractEmployees face increasingly time‐pressured operational environments. Using theory from Reynolds' () neurocognitive model of ethical decision making, we explore how temporal constraint, consequence framing, and organizational norms affect self‐interested decision making in business. Conducting three experimental manipulations with a sample of MBA students, we found the following: First, consistent with previous studies, high time pressure promotes self‐interested intentions. Second, unethical framing encourages self‐interested intentions, though this relationship is unaffected by the presence of time pressure. Third, unethical organizational norms encourage group‐interested intentions. Lastly, however, when these same norms are experienced under high time pressure, individuals display self‐interested intentions. Copyright © 2016 ASAC. Published by John Wiley & Sons, Ltd.
SME internationalization research: Mapping the state of the art
Authors: Ribau Cláudia P. , Moreira António Carrizo , Raposo Mário 
Published: November 2016

AbstractThis paper offers a review of published conceptual and empirical studies indexed in the main academic search databases, covering literature on the internationalization of small and medium‐sized firms. We analyzed a total of 554 papers covering the period between 1977 and 2014, and found the following general trends: empirical research focuses mainly on Europe and is characterized by a diversity that identifies 74 different topics. This study provides academics and practitioners with a clear perspective on future directions of SME internationalization and contributes to our understanding of the relevant research to date. Copyright © 2016 ASAC. Published by John Wiley & Sons, Ltd.
Activity of Fluorine‐Containing Analogues of WC‐9 and Structurally Related Analogues against Two Intracellular Parasites: Trypanosoma cruzi and Toxoplasma gondii
Authors: Chao María N. , Li Catherine , Storey Melissa , Falcone Bruno N. , Szajnman Sergio H. , Bonesi Sergio M. , Docampo Roberto , Moreno Silvia N. J. , Rodriguez Juan B. 
Published: November 2016

AbstractTwo obligate intracellular parasites, Trypanosoma cruzi, the agent of Chagas disease, and Toxoplasma gondii, an agent of toxoplasmosis, upregulate the mevalonate pathway of their host cells upon infection, which suggests that this host pathway could be a potential drug target. In this work, a number of compounds structurally related to WC‐9 (4‐phenoxyphenoxyethyl thiocyanate), a known squalene synthase inhibitor, were designed, synthesized, and evaluated for their effect on T. cruzi and T. gondii growth in tissue culture cells. Two fluorine‐containing derivatives, the 3‐(3‐fluorophenoxy)‐ and 3‐(4‐fluorophenoxy)phenoxyethyl thiocyanates, exhibited half‐maximal effective concentration (EC50) values of 1.6 and 4.9 μm, respectively, against tachyzoites of T. gondii, whereas they showed similar potency to WC‐9 against intracellular T. cruzi (EC50 values of 5.4 and 5.7 μm, respectively). In addition, 2‐[3‐ (phenoxy)phenoxyethylthio]ethyl‐1,1‐bisphosphonate, which is a hybrid inhibitor containing 3‐phenoxyphenoxy and bisphosphonate groups, has activity against T. gondii proliferation at sub‐micromolar levels (EC50=0.7 μm), which suggests a combined inhibitory effect of the two functional groups.
Multiphase fluid‐solid coupled analysis of shock‐bubble‐stone interaction in shockwave lithotripsy
Authors: Wang Kevin G. 
Published: November 2016

AbstractA novel multiphase fluid‐solid–coupled computational framework is applied to investigate the interaction of a kidney stone immersed in liquid with a lithotripsy shock wave (LSW) and a gas bubble near the stone. The main objective is to elucidate the effects of a bubble in the shock path to the elastic and fracture behaviors of the stone. The computational framework couples a finite volume 2‐phase computational fluid dynamics solver with a finite element computational solid dynamics solver. The surface of the stone is represented as a dynamic embedded boundary in the computational fluid dynamics solver. The evolution of the bubble surface is captured by solving the level set equation. The interface conditions at the surfaces of the stone and the bubble are enforced through the construction and solution of local fluid‐solid and 2‐fluid Riemann problems. This computational framework is first verified for 3 example problems including a 1D multimaterial Riemann problem, a 3D shock‐stone interaction problem, and a 3D shock‐bubble interaction problem. Next, a series of shock‐bubble‐stone–coupled simulations are presented. This study suggests that the dynamic response of a bubble to LSW varies dramatically depending on its initial size. Bubbles with an initial radius smaller than a threshold collapse within 1 μs after the passage of LSW, whereas larger bubbles do not. For a typical LSW generated by an electrohydraulic lithotripter (pmax = 35.0MPa, pmin =− 10.1MPa), this threshold is approximately 0.12mm. Moreover, this study suggests that a noncollapsing bubble imposes a negative effect on stone fracture as it shields part of the LSW from the stone. On the other hand, a collapsing bubble may promote fracture on the proximal surface of the stone, yet hinder fracture from stone interior.
They're NICE and Neat, but Are They Useful? A Grounded Theory of Clinical Psychologists' Beliefs About and Use of NICE Guidelines
Authors: Court Alex John , Cooke Anne , Scrivener Amanda 
Published: November 2016

Guidelines are ubiquitous but inconsistently used in UK mental health services. Clinical psychologists are often influential in guideline development and implementation, but opinion within the profession is divided. This study utilized grounded theory methodology to examine clinical psychologists' beliefs about and use of NICE guidelines. Eleven clinical psychologists working in the NHS were interviewed. The overall emerging theme was; NICE guidelines are considered to have benefits but to be fraught with dangers. Participants were concerned that guidelines can create an unhelpful illusion of neatness. They managed the tension between the helpful and unhelpful aspects of guidelines by relating to them in a flexible manner. The participants reported drawing on specialist skills such as idiosyncratic formulation and integration. However, due to the pressures and dominant discourses within services they tended to practice in ways that prevent these skills from being recognized. This led to fears that their professional identity was threatened, which impacted upon perceptions of the guidelines. To our knowledge, the theoretical framework presented in this paper is the first that attempts to explain why NICE guidelines are not consistently utilized in UK mental health services. The current need for services to demonstrate ‘NICE compliance’ may be leading to a perverse incentive for clinical psychologists in particular to do one thing but say another and for specialist skills to be obscured. If borne out by future studies, this represents a threat to continued quality improvement and also to the profession. Copyright © 2016 John Wiley & Sons, Ltd.Key Practitioner Message

Guidelines have many benefits, but the current pressure for services to be ‘NICE compliant’ may be having unintended negative as well as positive effects.
Lack of implementation may be partly the result of active choice by clinicians concerned to use the full range of professional skills and to offer flexibility and choice to service users.
The current context is creating a perverse incentive for clinicians to say one thing but do another. This is problematic for services and a potential threat to the profession of clinical psychology.
Sequential Enzymatic Conversion of α‐Angelica Lactone to γ‐Valerolactone through Hydride‐Independent C=C Bond Isomerization
Authors: Turrini Nikolaus G. , Eger Elisabeth , Reiter Tamara C. , Faber Kurt , Hall Mélanie 
Published: November 2016

AbstractA case of hydride‐independent reaction catalyzed by flavin‐dependent ene‐reductases from the Old Yellow Enzyme (OYE) family was identified. α‐Angelica lactone was isomerized to the conjugated β‐isomer in a nicotinamide‐free and hydride‐independent process. The catalytic cycle of C=C bond isomerization appears to be flavin‐independent and to rely solely on a deprotonation–reprotonation sequence through acid–base catalysis. Key residues in the enzyme active site were mutated and provided insight on important mechanistic features. The isomerization of α‐angelica lactone by OYE2 in aqueous buffer furnished 6.3 mm β‐isomer in 15 min at 30 °C. In presence of nicotinamide adenine dinucleotide (NADH), the latter could be further reduced to γ‐valerolactone. This enzymatic tool was successfully applied on semi‐preparative scale and constitutes a sustainable process for the valorization of platform chemicals from renewable resources.
Good‐bye to tropical alpine plant giants under warmer climates? Loss of range and genetic diversity inLobelia rhynchopetalum
Authors: Chala Desalegn , Brochmann Christian , Psomas Achilleas , Ehrich Dorothee , Gizaw Abel , Masao Catherine A. , Bakkestuen Vegar , Zimmermann Niklaus E. 
Published: November 2016

AbstractThe main aim of this paper is to address consequences of climate warming on loss of habitat and genetic diversity in the enigmatic tropical alpine giant rosette plants using the Ethiopian endemicLobelia rhynchopetalumas a model. We modeled the habitat suitability ofL. rhynchopetalumand assessed how its range is affected under two climate models and four emission scenarios. We used three statistical algorithms calibrated to represent two different complexity levels of the response. We analyzed genetic diversity using amplified fragment length polymorphisms and assessed the impact of the projected range loss. Under all model and scenario combinations and consistent across algorithms and complexity levels, this afro‐alpine flagship species faces massive range reduction. Only 3.4% of its habitat seems to remain suitable on average by 2,080, resulting in loss of 82% (CI75%–87%) of its genetic diversity. The remaining suitable habitat is projected to be fragmented among and reduced to four mountain peaks, further deteriorating the probability of long‐term sustainability of viable populations. Because of the similar morphological and physiological traits developed through convergent evolution by tropical alpine giant rosette plants in response to diurnal freeze‐thaw cycles, they most likely respond to climate change in a similar way as our study species. We conclude that specialized high‐alpine giant rosette plants, such asL. rhynchopetalum, are likely to face very high risk of extinction following climate warming.
Not all that glitters is gold—Electron microscopy study on uptake of gold nanoparticles in Daphnia magna and related artifacts
Authors: Jensen Louise Helene Søgaard , Skjolding Lars Michael , Thit Amalie , Sørensen Sara Nørgaard , Købler Carsten , Mølhave Kristian , Baun Anders 
Published: November 2016

Abstract

Increasing use of engineered nanoparticles has led to extensive research into their potential hazards to the environment and human health. Cellular uptake from the gut is sparsely investigated, and microscopy techniques applied for uptake studies can result in misinterpretations. Various microscopy techniques were used to investigate internalization of 10-nm gold nanoparticles in Daphnia magna gut lumen and gut epithelial cells following 24-h exposure and outline potential artifacts (i.e., high-contrast precipitates from sample preparation related to these techniques). Light sheet microscopy confirmed accumulation of gold nanoparticles in the gut lumen. Scanning transmission electron microscopy and elemental analysis revealed gold nanoparticles attached to the microvilli of gut cells. Interestingly, the peritrophic membrane appeared to act as a semipermeable barrier between the lumen and the gut epithelium, permitting only single particles through. Structures resembling nanoparticles were also observed inside gut cells. Elemental analysis could not verify these to be gold, and they were likely artifacts from the preparation, such as osmium and iron. Importantly, gold nanoparticles were found inside holocrine cells with disrupted membranes. Thus, false-positive observations of nanoparticle internalization may result from either preparation artifacts or mistaking disrupted cells for intact cells. These findings emphasize the importance of cell integrity and combining elemental analysis with the localization of internalized nanoparticles using transmission electron microscopy. Environ Toxicol Chem 2017;36:1503–1509. © 2016 SETAC
An explicit finite difference model for prediction of wellbore pressure and temperature distribution in CO2 geological sequestration
Authors: Wu Haiqing , Bai Bing , Li Xiaochun , Liu Mingze , He Yuanyuan 
Published: November 2016

AbstractTo conveniently realize the coupling calculation between wellbore pressure and temperature and consider the friction loss in the process of wellbore flow and heat transfer, this work takes the one‐dimensional steady flow with homogeneous fluid in wellbores as the analysis object and divides the wellbore into finite micro‐segments. Then we derive the explicit finite difference model (EFDM) about pressure in a certain micro‐segment of wellbore, based on the mass and momentum equations. Next we deduce the EFDM about temperature reflecting the wellbore heat transfer in the same micro‐segment according to the energy balance equation. After that, a coupling calculation method for the EFDM about pressure and temperature is presented. Finally, a comparison of the simulation results of the EFDM, other models, and the log data from engineering is implemented, which demonstrates that the prediction results of the EFDM are more consistent with the log data than the results of other models. Therefore, the reliability of the EFDM about pressure and temperature and their coupling calculation method is verified. Discussion of the friction loss in the energy balance equation and the isobaric specific heat capacity showed that both have a great impact on wellbore temperature distribution, which means the friction loss should not be ignored and the isobaric specific heat capacity should not be assumed as a constant in applications. Generally, the prediction of wellbore pressure and temperature distribution and the comprehension of the internal essence of wellbore flow and heat transfer will be effectively promoted by this work. © 2016 Society of Chemical Industry and John Wiley & Sons, Ltd.
Integrating causation in investigative ecological weight of evidence assessments
Authors: Stevenson Ryan W , Chapman Peter M 
Published: November 2016

Abstract

Weight of evidence (WOE) frameworks integrate environmental assessment data to reach conclusions regarding relative certainty of adverse environmental effects due to stressors, possible causation, and key uncertainties. Such studies can be investigative (i.e., determining whether adverse impact is occurring to identify a need for management) or retrospective (i.e., determining the cause of a detected impact such that management efforts focus on the correct stressor). Such WOE assessments do not themselves definitively establish causation; they provide the basis for subsequent follow-up studies to further investigate causation. We propose a modified investigative WOE framework that includes an additional weighting step, which we term “direction weighting.” This additional step allows for the examination of alternative hypotheses and provides improved certainty regarding possible causation. To our knowledge, this approach has not been previously applied in investigative ecological WOE assessments. We provide a generic example of 2 conflicting hypotheses related to a mine discharging treated effluent to a freshwater lake: chemical toxicity versus nutrient enrichment. Integr Environ Assess Manag 2017;13:702–713. © 2016 SETAC

Key Points
A novel weight of evidence (WOE) approach has been developed for investigative ecological assessment with an example conceptual model involving a northern lake receiving treated effluent from a mine. Through the application of novel “direction weighting,” the WOE approach can provide a high level of discrimination between 2 competing hypotheses: toxicity due to metals and other substances, or nutrient enrichment. This WOE approach is broadly applicable to other investigative ecological assessment situations in which both nutrient enrichment and toxicological impairment are possible. The approach can also be used to assist in resolving other competing hypotheses.
Generation of Amyloid‐β Peptides by γ‐Secretase
Authors: Aguayo‐Ortiz Rodrigo , Dominguez Laura 
Published: November 2016

Abstractγ‐Secretase is a four‐component membrane‐embedded aspartyl protease involved in the final cleavage step of the amyloid precursor protein (APP) to generate the amyloid‐β (Aβ) peptide. Different amino‐acid lengths of Aβ peptide can be produced by this enzyme, of which the oligomerization and aberrant accumulation of the product containing 42 amino acids (Aβ42) has been associated with the development and formation of amyloid‐β plaques in the brain of Alzheimer's disease (AD) patients. Herein, we review some of the most important topics associated with the structure and activity of γ‐secretase and the factors that alter the substrate cleavage pattern, critical to the formation of the different isoforms of the amyloid‐β peptides.