bluuebunny/crossref_metadata_2025 huggingface dataset:
Nanoparticle‐Stabilized Foam for Effective Displacement in Porous Media and Enhanced Oil Recovery
Authors: Sun Qian , Zhang Na , Li Zhaomin , Wang Yuhe
Published: July 2016

Foam flooding is a promising technique for enhancing oil recovery, but the foam instability limits its application. This study investigates the properties of foam stabilized by silica (SiO2) nanoparticles combined with hexylamine. Surface dilational rheology, contact angle, and adsorption measurements have been performed and correlated with the foam stability. The results show that the SiO2/hexylamine dispersion induces a synergistic effect on the foam stability at intermediate hexylamine concentrations. The most stable foam was obtained with the most hydrophobic particles. The dilational viscoelasticity and the adsorption amount followed the same trend as that of foam stability. As a plugging agent, the SiO2/hexylamine foam could block the core with the maximum pressure peak at approximately 0.85 MPa. Moreover, our results indicate that the foam stability, dilational viscoelasticity, and roughness of the bubble surface together might contribute to better plugging performance in porous media.
Preparation and desulfurization performance of pyrolusite modified activated coke
Authors: Liu Hongying , Huang Tian , Jiang Xia , Jiang Wenju
Published: July 2016

In this study, pyrolusite modified columnar activated coke (AC‐P) was prepared through blending coal chars with an additive (i.e. pyrolusite). The effect of preparation process on the properties of obtained activated coke and the effects of operating conditions on desulfurization performance of AC‐P were investigated. The results show that the blending ratio of coal tar and molding pressure could affect the iodine value and drum strength of prepared activated coke. The orthogonal experiment results show that the optimal activation conditions for activated coke were 950°C of activation temperature, 60 min of activation time, and 0.5 of MH2O/MC. When pyrolusite was blended into activated coke, the product yield, iodine value, and desulfurization performance of all AC‐P samples increased significantly. The optimal desulfurization operating conditions were: SO2 concentration at 2000 ppmv, bed temperature at 80°C, O2 content at 8%, water vapor content at 10%, and space velocity at 600 h−1. The results demonstrate that the AC‐P is a kind of very promising adsorbent/catalyst in industrial flue gas desulfurization application due to its low cost and good desulfurization capacity. © 2016 American Institute of Chemical Engineers Environ Prog, 35: 1679–1686, 2016
Determination of the seismic performance factors for post‐tensioned rocking timber wall systems
Authors: Sarti Francesco , Palermo Alessandro , Pampanin Stefano , Berman Jeffrey
Published: July 2016

Post‐tensioned technologies for concrete seismic resistant buildings were first developed in the 1990s during the PREcast Seismic Structural Systems program. Among different solutions, the hybrid system proved to be the most resilient solution providing a combination of re‐centering and energy dissipative contributions respectively by using post‐tensioned tendons and mild steel reinforcement. The system, while providing significant strength and energy dissipation, reduces structural element damage and limits post‐earthquake residual displacements. More recently, the technology was extended to laminated veneer lumber (LVL) structural members, and extensive experimental and numerical work was carried out and allowed the development of reliable analytical and numerical models as well as design guidelines. On the basis of the experimental and numerical outcomes, this paper presents the evaluation of the seismic performance factors for post‐tensioned rocking LVL walls using the FEMA P‐695 procedure. Several archetype buildings were designed considering different parameters such as the building and story height, the type of seismic resistant system, the magnitude of gravity loads and the seismic design category. Lumped plasticity models were developed for each index archetype to simulate the behavioral aspects and collapse mechanisms. Non‐linear quasi‐static analyses were carried out to evaluate the system over‐strength factor; moreover, non‐linear time history analyses were performed using the incremental dynamic analysis concept to assess the collapse of each building. From the results of quasi‐static and dynamic analyses the response modification factor, R, system over‐strength factor, Ω0, and deflection amplification factor, Cd, values of, respectively, 7, 3.5 and 7.5 are recommended. Copyright © 2016 John Wiley & Sons, Ltd.
Bed material transport estimate in large gravel‐bed rivers using the virtual velocity approach
Authors: Mao Luca , Picco Lorenzo , Lenzi Mario A. , Surian Nicola
Published: July 2016

This paper reports on a first attempt of using the virtual velocity approach to assess sediment mobility and transport in two wide and complex gravel‐bed rivers of northern Italy. Displacement length and virtual velocity of spray‐painted tracers were measured in the field. Also, the thickness of the sediment active layer during floods was measured using scour chains and post‐flood morphological changes as documented by repeated survey of channel cross‐sections. The effects of eight and seven floods were studied on the Tagliamento and Brenta Rivers, where 259 and 277 spray‐painted areas were surveyed, respectively. In the Tagliamento River 36% of the spray‐painted areas experienced partial transport, whereas in the Brenta River this accounted for 20%. Whereas, full removal/gravel deposition was observed on 37% and 26% of these areas on the Tagliamento and Brenta Rivers, respectively. The mean displacement length of particles, the thickness of the active layer and the extent of partial transport are well correlated with the dimensionless shear stress. The virtual velocity approach allowed calculation of bed material transport over a wide range of flood magnitudes. Annual coarse sediment transport was calculated up to 150 for the Tagliamento, and 30 × 103  m3 yr−1 for the Brenta. The outcomes of this work highlight the relevance of partial transport condition, as it could represent more than 70% of the total bed material transported during low‐magnitude floods, and up to 40% for near‐bankfull events. Results confirm that bed material load tends to be overestimated by traditional formulas. Copyright © 2016 John Wiley & Sons, Ltd.
Agent‐Based Modeling of Collaborative Problem Solving
Authors: Bergner Yoav , Andrews Jessica J. , Zhu Mengxiao , Gonzales Joseph E.
Published: July 2016

Collaborative problem solving (CPS) is a critical competency in a variety of contexts, including the workplace, school, and home. However, only recently have assessment and curriculum reformers begun to focus to a greater extent on the acquisition and development of CPS skill. One of the major challenges in psychometric modeling of CPS is collecting large‐scale data on teams and processes. In this study, we explore the use of agent‐based modeling (ABM) to model the CPS process, test the sensitivity of outcomes to different population characteristics, and generate simulated data that can provide a novel means by which to refine and develop psychometric models. Methods of adapting trait‐based stochastic processes to a specific task are described, and preliminary results are presented.
We Are What We Repeatedly Do—But in What Context? The Role of Situational Factors in Assessing Personality via Nonverbal Behavior
Authors: Klafehn Jennifer , Kell Harrison , Andrews Jessica , Barnwell Patrick , Khan Saad
Published: July 2016

While the vast majority of assessments designed to measure noncognitive skills rely heavily on self‐report, concerns surrounding faking and response bias have led to an increased demand for the development of new and innovative methods by which to measure such traits, particularly in high stakes contexts. The focus of this report is to address one such method—the inference of noncognitive skills, namely personality, through nonverbal behavior—and the role contextual factors may play in influencing the validity of conclusions drawn from its application. Specifically, this report discusses the various ways in which characteristics of the task (e.g., level of cooperation, physical effort) may facilitate or hinder the assessment of personality when personality is being inferred through observable behavior. This discussion is dovetailed by a review of research from the nonverbal assessment and interpersonal task literatures, as well as a synthesis of these literatures to highlight the degree to which situational factors (as manifested through different tasks) influence the assessment of personality via nonverbal behavior. Additionally, the potential value of using noninvasive tools, such as the sociometer, to collect nonverbal behavioral data during these tasks is discussed. The report concludes with a brief commentary on the feasibility of using nonverbal methods to assess noncognitive skills, with a specific focus on the extent to which structuring the context to elicit certain behaviors may influence the validity and robustness of nonverbal responses as a measurement source.
Identifying the Catalytic Active Sites in Heteroatom‐Doped Graphene for the Oxygen Reduction Reaction
Authors: Flyagina I. S. , Hughes K. J. , Mielczarek D. C. , Ingham D. B. , Pourkashanian M.
Published: July 2016

Density functional theory (DFT) calculations can be used to help elucidate the structures of active sites on the surface of fuel cell cathode catalysts, which are exceptionally difficult to identify by experimental techniques. The cathode catalysts were modeled in nitrogen‐, boron‐, sulfur‐, and phosphorus‐doped graphene basal planes. Dually‐doped graphene structures combining nitrogen with phosphorus or sulfur are also studied. Potential energy profiles were obtained, and the energies and activation barriers of molecular oxygen binding to the doped graphene model structures were estimated in order to identify potentially active sites for the oxygen reduction reaction in fuel cells. Among the investigated doped graphene structures, the active sites for molecular oxygen chemisorption are identified in graphene doped with either two nitrogen, or two phosphorus, or one sulfur and one phosphorus atoms. Further, the analysis of atomic spin densities and charges in the model structures enables the correlation of the catalytic activity with electron density distribution.
Embryo Disposition Disputes: Controversies and Case Law
Authors: Cohen I. Glenn , Adashi Eli Y.
Published: July 2016

When prospective parents use in vitro fertilization, many of them hope to generate more embryos than they intend to implant immediately. The technology often requires multiple attempts to reach a successful pregnancy, and couples can cryopreserve any excess embryos so that they have them on hand for later attempts. As part of obtaining informed consent for IVF or cryopreservation, clinics typically ask patients to specify their preferences for the embryos in the event of divorce or death, offering options such as use of the embryos by a specified partner, donation to research, or discarding the remaining embryos. Still, many courts face a recurring problem: the partners dissolve their relationship (typically through divorce), and one party wants to use the frozen embryos over the objections of the other. Courts and legislatures have struggled with how to handle these cases, which seem to pit one partner's right to procreate against the other's right not to procreate. In this essay, we use one of the most recent decisions in this line of cases—the Appellate Court of Illinois's decision in Szafranski v. Dunston—to explain the current state of the law and make recommendations for changes. The issue is ripe for revisiting because in the last year, embryo disputes have become a battlefront for larger conflagrations over the moral status of embryos.
Resting‐state networks in 6‐to‐10 year old children
Authors: Muetzel Ryan L. , Blanken Laura M. E. , Thijssen Sandra , van der Lugt Aad , Jaddoe Vincent W.V. , Verhulst Frank C. , Tiemeier Henning , White Tonya
Published: July 2016

Resting‐state functional magnetic resonance imaging provides a non‐invasive approach to the study of intrinsic functional brain networks. When applied to the study of brain development, most studies consist of relatively small samples that are not always representative of the general population. Descriptions of these networks in the general population offer important insight for clinical studies examining, for instance, psychopathology or neurological conditions. Thus our goal was to characterize resting‐state networks in a large sample of children using independent component analysis (ICA). The study further aimed to describe the robustness of these networks by examining which networks occur frequently after repeated ICA. Resting‐state networks were obtained from a sample of 536 6‐to‐10 year old children. Distributions of networks were built from repeated subsampling and group ICA analyses, and meta‐ICA was used to construct a representative set of components. Within‐ and between‐network properties were tested for age‐related developmental associations using spatio‐temporal regression. After repeated ICA, many networks were present over 95% of the time suggesting the components are highly reproducible. Some networks were less robust, and were observed less than 70% of the time. Age‐related associations were also observed in a selection of networks, including the default‐mode network, offering further evidence of development in these networks at an early age. ICA‐derived resting‐state networks appear to be robust, although some networks should further scrutinized if subjected to group‐level statistical analyses, such as spatiotemporal regression. The final set of ICA‐derived networks and an age‐appropriate T1‐weighted template are made available to the neuroimaging community, https://www.nitrc.org/projects/genr. Hum Brain Mapp 37:4286–4300, 2016. © 2016 Wiley Periodicals, Inc.
Climate Change and Food Security in India: Challenges and Opportunities
Authors: Singh Gurbachan
Published: July 2016

Achieving food and nutritional security in a scenario of degrading natural resources (water, soil, biodiversity) and climate change seems to be a big challenge. Global warming has triggered the melting of glaciers, sea level rise and submergence of islands/coastal areas, and change in rainfall and temperature pattern over the next century is predicted. Such change is bound to affect water, land and biodiversity patterns which will demand a new set of land‐use patterns including enterprises, commodities, crops and varieties. Effects of climate change have already started impacting on agricultural productivity in several agroclimatic regions and subregions of India. The likely predicted scenario of climate change on agriculture, location‐specific case studies depicting climate change impacts such as drought, cold and heatwaves and required adaptation and mitigation strategies are discussed in this paper. It is emphasized that adaptations of agriculture to climate change will call upon proactive or anticipatory research on enterprises, commodities, crops, varieties and farming systems resilient to cold, heat and moisture stresses. Copyright © 2016 John Wiley & Sons, Ltd.
Relative Skeletal Maturation and Population Ancestry in Nonobese Children and Adolescents
Authors: McCormack Shana E , Chesi Alessandra , Mitchell Jonathan A , Roy Sani M , Cousminer Diana L , Kalkwarf Heidi J , Lappe Joan M , Gilsanz Vicente , Oberfield Sharon E , Shepherd John A , Mahboubi Soroosh , Winer Karen K , Kelly Andrea , Grant Struan FA , Zemel Babette S
Published: July 2016

More rapid skeletal maturation in African-American (AA) children is recognized and generally attributed to an increased prevalence of obesity. The objective of the present study was to evaluate the effects of population ancestry on relative skeletal maturation in healthy, non-obese children and adolescents, accounting for body composition and sexual maturation. To do this, we leveraged a multiethnic, mixed-longitudinal study with annual assessments for up to 7 years (The Bone Mineral Density in Childhood Study and its ancillary cohort) conducted at five US clinical centers. Participants included 1592 children, skeletally immature (45% females, 19% AA) who were aged 5 to 17 years at study entry. The primary outcome measure was relative skeletal maturation as assessed by hand-wrist radiograph. Additional covariates measured included anthropometrics, body composition by dual-energy X-ray absorptiometry (DXA), and Tanner stage of sexual maturation. Using mixed effects longitudinal models, without covariates, advancement in relative skeletal maturation was noted in self-reported AA girls (∼0.33 years, p < 0.001) and boys (∼0.43 years, p < 0.001). Boys and girls of all ancestry groups showed independent positive associations of height, lean mass, fat mass, and puberty with relative skeletal maturation. The effect of ancestry was attenuated but persistent after accounting for covariates: for girls, 0.19 years (ancestry by self-report, p = 0.02) or 0.29 years (ancestry by admixture, p = 0.004); and for boys, 0.20 years (ancestry by self-report, p = 0.004), or 0.29 years (ancestry by admixture, p = 0.004). In summary, we conclude that advancement in relative skeletal maturation was associated with AA ancestry in healthy, non-obese children, independent of growth, body composition, and puberty. Further research into the mechanisms underlying this observation may provide insights into the regulation of skeletal maturation. © 2016 American Society for Bone and Mineral Research.
GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments
Authors: Groß Lynn , Herrmann Carmen
Published: July 2016

Local dipole moments (i.e., dipole moments of atomic or molecular subsystems) are essential for understanding various phenomena in nanoscience, such as solvent effects on the conductance of single molecules in break junctions or the interaction between the tip and the adsorbate in atomic force microscopy. We introduce GenLocDip, a program for calculating and visualizing local dipole moments of molecular subsystems. GenLocDipcurrently uses the Atoms‐In‐Molecules (AIM) partitioning scheme and is interfaced to various AIM programs. This enables postprocessing of a variety of electronic structure output formats including cube and wavefunction files, and, in general, output from any other code capable of writing the electron density on a three‐dimensional grid. It uses a modified version of Bader's and Laidig's approach for achieving origin‐independence of local dipoles by referring to internal reference points which can (but do not need to be) bond critical points (BCPs). Furthermore, the code allows the export of critical points and local dipole moments into a POVrayreadable input format. It is particularly designed for fragments of large systems, for which no BCPs have been calculated for computational efficiency reasons, because large interfragment distances prevent their identification, or because a local partitioning scheme different from AIM was used. The program requires only minimal user input and is written in the Fortran90 programming language. To demonstrate the capabilities of the program, examples are given for covalently and non‐covalently bound systems, in particular molecular adsorbates. © 2016 Wiley Periodicals, Inc.
Supervisor role overload and frustration as antecedents of abusive supervision: The moderating role of supervisor personality
Authors: Eissa Gabi , Lester Scott W.
Published: July 2016

The current research explores supervisor‐level antecedents of abusive supervision in the workplace. Specifically, this study introduces affective events theory to the abusive supervision literature to suggest that supervisor role overload, a work‐related event, leads to supervisor frustration. As an intense negative emotional reaction, frustration, in turn, triggers supervisors to exhibit abusive behaviors in the workplace. Supervisor personality traits—namely, neuroticism, conscientiousness, and agreeableness—are also posited to moderate these hypothesized relationships. Specifically, neuroticism is expected to moderate the relationship between role overload and frustration while conscientiousness and agreeableness are expected to moderate the relationship between frustration and abusive supervision. Ultimately, we propose and examine a moderated‐mediation model. Multisource field data demonstrate general support for the hypothesized relationships. We conclude with theoretical and practical implications as well as future research avenues. Copyright © 2016 John Wiley & Sons, Ltd.
A 1998–2013 climatology of Kyushu, Japan: seasonal variations of stability and rainfall
Authors: Poulidis Alexandros P. , Takemi Tetsuya
Published: July 2016

The seasonal variation of the atmospheric structure, vertical shear, stability, and rainfall distribution over the island of Kyushu, southern Japan, is studied using 16 years of observational data, from 1998 to 2013. Over 20 000 twice‐daily rawinsonde observations from the cities of Kagoshima (southern Kyushu) and Fukuoka (northern Kyushu) are utilized along with daily precipitation data from 120 Japan Meteorological Agency stations located across the island. Understanding the local atmospheric circulation and climatological behaviour of the island is important both locally due to the island's large population and regionally, due to its position in relation to the tracks of typhoons generated annually over the Pacific ocean and make landfall here, the rainy season associated with the Asian monsoon, and the large number of active volcanoes located on or near the island, emitting volcanic gases and ash on a daily basis.

Using a categorisation based on convective available potential energy and precipitable water, three sounding categories are distinguished, described using the origins of the air masses involved, as seen from trajectory modelling: continental (dry), oceanic (moist/unstable), and mixed (moist/stable). Mean soundings for each category are examined, along with information on their annual and seasonal variability. Each sounding category is linked with a rainfall response: low amounts of rainfall, heavy convective rainfall, and heavy, non‐convective rainfall, respectively. Despite the large difference in the potential for heavy rainfall rates, average daily rainfall rate is similar for the two moist categories, but peak rainfall rates for convective rainfall are twice as large as those for non‐convective. Despite the simplicity of the criteria, the three sounding categories are statistically robust and exhibit a relatively small amount of variability. The monthly combination of the sounding categories is shown to be a deciding factor in the seasonal variation of the atmospheric circulation, weather, and precipitation over the island.
Feed and fuel: the dual‐purpose advantage of an industrial sweetpotato
Authors: Mussoline Wendy A , Wilkie Ann C
Published: July 2016

BACKGROUND

Sustainable agricultural systems must support nutritional requirements, meet the energy demands of a growing population, preserve environmental resources and mitigate climate change. The sweetpotato (Ipomoea batatas L.) is a high‐yielding crop that requires minimal fertilization and irrigation, and the CX‐1 industrial cultivar offers superior potential for feed and fuel.

RESULTS

CX‐1 had the highest agronomic fresh vine yield (51.5 t ha−1), averaged over two cropping seasons, compared with Hernandez (33.7) and Beauregard (21.8) varieties. CX‐1 vines were more nutritional than the table varieties, specifically in regard to relative feed value (205), water‐soluble carbohydrates (171 g kg−1 dry matter (DM)), total digestible nutrients (643 g kg−1 DM), metabolizable energy (10.2 MJ kg−1 DM) and organic matter digestibility. Their lower fiber and lignin concentrations contributed to their freshness and digestibility throughout maturity. Significantly higher iron concentrations make the CX‐1 vines a valuable, low‐fat iron supplement for animal feed. The CX‐1 roots also showed the highest bioethanol potential (82.3 g ethanol kg−1 fresh root) compared to Hernandez (64.5) and Beauregard (48.1).

CONCLUSION

The CX‐1 industrial sweetpotato is an ideal dual‐purpose crop for tropical/subtropical climates that can be utilized as a non‐grain‐based feedstock for bioethanol production while contributing a valuable, high‐yielding nutritional supplement for animal feed. © 2016 Society of Chemical Industry
Fast and comprehensive analysis of secondary metabolites in cocoa products using ultra high‐performance liquid chromatography directly after pressurized liquid extraction
Authors: Damm Irina , Enger Eileen , Chrubasik‐Hausmann Sigrun , Schieber Andreas , Zimmermann Benno F.
Published: July 2016

Fast methods for the extraction and analysis of various secondary metabolites from cocoa products were developed and optimized regarding speed and separation efficiency. Extraction by pressurized liquid extraction is automated and the extracts are analyzed by rapid reversed‐phase ultra high‐performance liquid chromatography and normal‐phase high‐performance liquid chromatography methods. After extraction, no further sample treatment is required before chromatographic analysis. The analytes comprise monomeric and oligomeric flavanols, flavonols, methylxanthins, N‐phenylpropenoyl amino acids, and phenolic acids. Polyphenols and N‐phenylpropenoyl amino acids are separated in a single run of 33 min, procyanidins are analyzed by normal‐phase high‐performance liquid chromatography within 16 min, and methylxanthins require only 6 min total run time. A fourth method is suitable for phenolic acids, but only protocatechuic acid was found in relevant quantities. The optimized methods were validated and applied to 27 dark chocolates, one milk chocolate, two cocoa powders and two food supplements based on cocoa extract.
Acceleration‐selective arterial spin labeling for intracranial MR angiography with improved visualization of cortical arteries and suppression of cortical veins
Authors: Obara Makoto , Togao Osamu , Yoneyama Masami , Okuaki Tomoyuki , Shibukawa Shuhei , Honda Hiroshi , Van Cauteren Marc
Published: July 2016

Purpose

A new approach for intracranial MR angiography (MRA) is introduced, using acceleration‐selective arterial spin labeling (AccASL). The aim of this study was to investigate the arterial visualization and venous suppression using AccASL.

Methods

Intracranial MRA images obtained by AccASL and time‐of‐flight (TOF) were compared in seven healthy volunteers and one patient with occlusion of the terminal portion of the left internal carotid artery. The volunteer images were assessed by measuring the contrast‐to‐noise ratio (CNR) between the middle cerebral artery (MCA) and white matter (WM) and between the confluence of sinuses and WM. Additionally, visualized peripheral arteries were counted and qualitative scoring of the MCA visualization and vein signal contamination was conducted.

Results

The CNR at the M4 branch and the number of visualized arteries was significantly higher using AccASL compared with that in TOF (P < 0.05). In the qualitative comparison, the score for artery visualization was higher using AccASL (P < 0.05), while minimizing signal contamination by cortical veins. Additionally, in patient examination, the collateral flow visualization was better with AccASL.

Conclusion

AccASL enables better efficiency for visualizing peripheral arteries compared with TOF, while suppressing cortical vein signal. Magn Reson Med 77:1996–2004, 2017. © 2016 International Society for Magnetic Resonance in Medicine
Slope stability analysis using evolutionary optimization techniques
Authors: Gandomi A.H. , Kashani A.R. , Mousavi M. , Jalalvandi M.
Published: July 2016

Slope stability optimization, in the presence of a band of a weak layer between two strong layers, is accounted for in complicated geotechnical problems. Classical optimization algorithms are not suitable for solving such problems as they need a proper preliminary solution to converge to a valid result. Therefore, it is necessary to find a proper algorithm which is capable of finding the best global solution. Recently a lot of metaheuristic algorithms have been proposed which are able to evade local minima effectively. In this study four evolutionary algorithms, including well‐known and recent ones, such as genetic algorithm, differential evolution, evolutionary strategy and biogeography‐based optimization (BBO), are applied in slope stability analysis and their efficiencies are explored by three benchmark case studies. Result show BBO is the most efficient among these evolutionary algorithms and other proposed algorithms applied to this problem. Copyright © 2016 John Wiley & Sons, Ltd.
Effect of Virtual Reality‐based Bilateral Upper Extremity Training on Upper Extremity Function after Stroke: A Randomized Controlled Clinical Trial
Authors: Lee Suhyun , Kim Yumi , Lee Byoung‐Hee
Published: July 2016

In the present study, we aimed to investigate the effect of virtual reality‐based bilateral upper extremity training (VRBT) on paretic upper limb function and muscle strength in patients with stroke. Eighteen stroke survivors were assigned to either the VRBT group (n = 10) or the bilateral upper limb training group (BT, n = 8). Patients in the VRBT group performed bilateral upper extremity exercises in a virtual reality environment, whereas those in the BT group performed conventional bilateral upper extremity exercises. All training was conducted for 30 minutes day−1, 3 days a week, for a period of 6 weeks. Patients were assessed for upper extremity function and hand strength. Compared with the BT group, the VRBT group exhibited significant improvements in upper extremity function and muscle strength (p < 0.05) after the 6‐week training programme. The Box and Block test results revealed that upper extremity function and elbow flexion in hand strength were significantly improved in terms of group, time and interaction effect of group by time. Furthermore, the VRBT group demonstrated significant improvements in upper extremity function, as measured by the Jebsen Hand Function Test and Grooved Pegboard test, and in the hand strength test, as measured by elbow extension, grip, palmar pinch, lateral pinch and tip pinch, in both time and the interaction effect of group by time. These results suggest that VRBT is a feasible and beneficial means of improving upper extremity function and muscle strength in individuals following stroke. Copyright © 2016 John Wiley & Sons, Ltd.
The environmental impact of lightweight HCPV modules: efficient design and effective deployment
Authors: Sandwell Philip , Duggan Geoffrey , Nelson Jenny , Ekins‐Daukes Ned
Published: July 2016

We present a life cycle analysis of a lightweight design of high concentration photovoltaic module. The materials and processes used in construction are considered to assess the total environmental impact of the module construction in terms of the cumulative energy demand and embodied greenhouse gas emissions, which were found to be 355.3 MJ and 27.9 kgCO2eq respectively. We consider six potential deployment locations and the system energy payback times are calculated to be 0.22–0.33 years whilst the greenhouse gas payback times are 0.29–0.88 years. The emission intensities over the lifetimes of the systems are found to be 6.5–9.8 g CO2eq/kWh, lower than those of other HCPV, PV and CSP technologies in similar locations. Copyright © 2016 John Wiley & Sons, Ltd.
New pyrazolino and pyrrolidino[60]fullerenes: the introduction of the hydrazone moiety for the formation of metal complexes
Authors: Romero Elkin L. , Cabrera‐Espinoza Andrea , Ortiz‐Peña Nathaly , Soto‐Monsalve Mónica , Zuluaga Fabio , D'Vries Richard F. , Chaur Manuel N.
Published: July 2016

The [3 + 2] cycloaddition reaction of C60 with pyridine‐derived hydrazones (acting as dipolar reagents) was successfully conducted resulting in fullerene derivatives 5a, 5b. The compounds were characterized by means of NMR, UV–Vis spectroscopy, and X‐ray crystallography. The electrochemical behavior was also investigated. The fulleropyrazoline 5a exhibits anodically shifted reduction potentials of about 100 mV when compared with those for C60, whereas 5b exhibits cathodic shifts relative to pristine C60. The complexation reaction of 5b with metallic ions (Zn2+, Cd2+, and Fe2+) was achieved. Job and Benesi–Hildebrand analysis confirmed the formation of complexes with a molar ratio of 1:1 and binding constants between 2.26 × 105 and 1.59 × 105 M−1. Electrochemistry of these complexes showed a marked influence of the metal ion on the reduction potentials. Copyright © 2016 John Wiley & Sons, Ltd.
Avoided ferromagnetic quantum critical point: Antiferromagnetic ground state in substituted CeFePO
Authors: Jesche A. , Ballé T. , Kliemt K. , Geibel C. , Brando M. , Krellner C.
Published: July 2016

We have investigated single crystals of two substitution series Ce(Ru1−x Fex)PO and CeFe(As1−y Py)O in the vicinity to the quantum critical material CeFePO by means of magnetic‐susceptibility and specific‐heat measurements. We observe an antiferromagnetic ground state in the vicinity of the quantum critical point, with pronounced metamagnetic transitions for , which is the magnetically hard direction. Our results verify that a ferromagnetic quantum critical point is avoided in substituted CeFePO, because we clearly demonstrate that the ferromagnetic ground state changes into an antiferromagnetic one, when approaching the quantum critical point.

Temperature–substitution phase diagram of the series Ce(Ru1−x Fex)PO and CeFe(As1−y Py)O.
Temperature dependence of the 2D′ mode of an isotopically labelled graphene double layer
Authors: Verhagen Tim , Vales Vaclav , Frank Otakar , Kalbac Martin , Vejpravova Jana
Published: July 2016

We have investigated the temperature evolution (100–300 K) of the 2D′ mode of isotopically labelled double layer graphene using in situ Raman spectro‐microscopy. The strain values obtained from the 2D′ mode analysis were confronted with those obtained from the correlation analysis of the G and 2D modes. We find that the strain landscape derived from the 2D′ mode is comparable with the one obtained from the G and 2D modes with similar temperature evolution for both layers. However; the magnitude of the strain evaluated by the two different approaches does not fully coincide, which can be attributed to the admixture of uniaxial strain to the dominant biaxial component. In addition, we observed that the 2D′ is also sensitive to the strain inhomogeneities at nanometre scale. The 2D′ mode thus serves as a valuable complementary tool for detection of the character of strain in single and double layer graphene down to helium temperatures.
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
Authors: Bloino Julien , Baiardi Alberto , Biczysko Malgorzata
Published: July 2016

In this tutorial review, we present some effective methodologies available for the simulation of vibrational and vibrationally resolved electronic spectra of medium‐to‐large molecules. They have been integrated into a unified platform and extended to support a wide range of spectroscopies. The resulting tool is particularly useful in assisting the extensive characterization of molecules, often achieved by combining multiple types of measurements. A correct assessment of the reliability of theoretical calculations is a necessary prelude to the interpretation of their results. For this reason, the key concepts of the underlying theories will be first presented and then illustrated through the study of thiophene and its smallest oligomer, bithiophene. While doing so, a complete computational protocol will be detailed, with emphasis on the strengths and potential shortcomings of the models employed here. Guidelines are also provided for performing similar studies on different molecular systems, with comments on the more common pitfalls and ways to overcome them. Finally, extensions to other cases, like chiral spectroscopies or mixtures, are also discussed.
Computational electrochemistry of doped graphene as electrocatalytic material in fuel cells
Authors: Fazio Gianluca , Ferrighi Lara , Perilli Daniele , Di Valentin Cristiana
Published: July 2016

In this work, we present an overview on how density functional theory calculations can be used to design novel electrocatalytic materials for fuel cells. In particular, we focus the attention on non‐metal doped graphene systems, which were reported to present excellent performances as electrocatalysts for the oxygen reduction reaction (ORR) at the cathodic electrode of fuel cells and are, thus, considered promising substitutes of platinum or platinum alloys electrodes. The methodology, originally proposed by Nørskov et al. (J. Phys. Chem. B 2004, 108, 17886) for electrochemical processes at metal electrodes, is revisited and applied specifically to doped graphene. Finite molecular models of graphene are found to perform as well as periodic models for localized properties or reactions. Therefore, the sophisticated molecular quantum mechanics methodologies can be safely used to compute reliable Gibbs free energies of reaction in an aqueous environment for the various steps of reduction (at the cathode) or of oxidation (at the anode). Details of the reaction mechanisms and accurate cell onset‐ or over‐potentials can be derived from the Gibbs free energy diagrams. The latter are computational quantities which can be directly compared to experimentally obtained cell overpotentials. Modeling electrocatalysis at fuel cells is, thus, an extremely powerful and convenient tool to improve our understanding of how fuel cells work and to design novel potentially active electrocatalytic materials. In this work, we present two specific applications of B‐doped graphene, as electrocatalysts for the ORR at a half‐cell cathode and for the methanol oxidation reaction (MOR) at a half‐cell anode.
Magnetic Hybrid Carbon via Graphitization of Polystyrene–co‐Divinylbenzene: Morphology, Structure and Adsorption Properties
Authors: Cesano Federico , Rahman Mastabur M. , Bardelli Fabrizio , Damin Alessandro , Scarano Domenica
Published: July 2016

Multilayer graphitic nanosheets/nanoshells have been obtained via pyrolysis at 850 °C of poly(4‐ethylstyrene‐co‐divinylbenzene) (PS‐co‐DVB) by inflowing Fe(II)‐acetylacetonate (Fe(ACAC)2) into the pores of the polymer. Iron‐free PS‐co‐DVB was also pyrolyzed at the same temperature, thus highlighting the effective role of the catalyst in promoting the graphitization at relatively moderate temperatures. It will be shown that under longer annealing times at 850 °C in presence of Fe3C and α‐Fe the carbon precursor undergoes an extensive graphitization as compared to the iron‐free material. Catalyst nanoparticles were found to be encapsulated into graphitic nanoshells providing effective barriers to the oxidation processes, thus preserving the magnetic properties. On the other hands, the metallic nanoparticles can be oxidized under environmental conditions, with negative effects on the magnetic properties, which points out the need to preserve the material for applications. The hybrid multilayer graphitic carbon, tested in magnetically driven adsorption experiments of methylene blue dye, can find application in the water purification processes.
Hydrogenation of Imines Catalyzed by 2‐(Aminomethyl)pyridine‐Based Ruthenium and Osmium Complexes
Authors: Solinas Maurizio , Sechi Barbara , Baldino Salvatore , Baratta Walter , Chelucci Giorgio
Published: July 2016

CNN pincer ruthenium(II) and osmium(II) complexes of general formula RuCl(CNN)(dppb) (1 a‐c) and OsCl(CNN)(dppb) (2 a,b) (dppb=Ph2P(CH2)4PPh2, HCNN=[6‐(p‐tolyl)‐2‐pyridyl]methylamine (4), N‐methyl‐[6‐(p‐tolyl)‐2‐pyridyl]methylamine (7) and N,N‐dimethyl‐[6‐(p‐tolyl)‐2‐pyridyl]methylamine (8)) were prepared and assessed as catalysts in the hydrogenation of a variety of imines. Among the examined complexes, the Ru‐complex 1 a, RuCl(4)(dppb), showed the best activity, reducing N‐aryl and N‐alkyl imines to the related amines in high yields (up to 100 %) with a catalyst loading of 0.1‐1 mol% and under mild conditions (5 atm H2, 40‐70 °C). The Os‐complexes exhibited a lower activity than their ruthenium analogues. Despite this, the Os‐complex 2 a, OsCl(4)(dppb), was successful in the reduction of N‐benzylideneaniline at 70 °C, affording a rare example of application of osmium complexes in the catalytic hydrogenation of imines.
CFD Simulations of Mixing Characteristics of Radial Impellers in Cylindrical Reactors
Authors: Ameur Houari , Kamla Youcef , Sahel Djamel
Published: July 2016

Mixing of complex fluids in a flat bottomed cylindrical reactor is studied. The working fluid (Carboxy Methyl Cellulose (CMC)) has a shear thinning behavior. The agitation is ensured by a rotating mixer located at the central position in the tank. The main purpose of the present work is to compare the performance of three impellers, which are: a disk impeller, a radial turbine with six flat blades and a six‐blade Rushton turbine. Mixing characteristics in terms of velocities, well‐mixed region and energy consumption are presented. The obtained results show that the Rushton turbine performs better than the two others stirrers investigated.
Heterocovariance Based Metabolomics as a Powerful Tool Accelerating Bioactive Natural Product Identification
Authors: Aligiannis Nektarios , Halabalaki Maria , Chaita Eliza , Kouloura Eirini , Argyropoulou Aikaterini , Benaki Dimitra , Kalpoutzakis Eleftherios , Angelis Apostolis , Stathopoulou Konstantina , Antoniou Stavroula , Sani Maria , Krauth Verena , Werz Oliver , Schütz Birk , Schäfer Hartmut , Spraul Manfred , Mikros Emmanuel , Skaltsounis Leandros A.
Published: July 2016

The discovery of new active natural products is hampered by laborious purification processes that often end up to the re‐isolation of known compounds. We demonstrate here that, spectral data reflecting concentration fluctuations of components can correlate statistically with measurable dose‐dependent properties on the basis of a Heterocovariance approach deconvoluting the active components structure. Variance of extract constituents was achieved through statistically meaningful collections of plants from different families, genus, and species. This fluctuation was also obtained through the fractionation of a single plant extract by separation techniques. The NMR and HRMS spectra of the extracts and fractions were recorded, as well as their ability to inhibit tyrosinase or 5‐lipoxygenase enzymes. Biological activity was statistically correlated with spectral data deciphering the active compounds through the Heterocovariance approach prior to any purification.
NMR Signal Amplification by Reversible Exchange of Sulfur‐Heterocyclic Compounds Found In Petroleum
Authors: Shchepin Roman V. , Barskiy Danila A. , Coffey Aaron M. , Goodson Boyd M. , Chekmenev Eduard Y.
Published: July 2016

NMR hyperpolarization via Signal Amplification by Reversible Exchange (SABRE) was employed to investigate the feasibility of enhancing the NMR detection sensitivity of sulfur‐heterocycles (specifically 2‐methylthiophene and dibenzothiophenes), a family of compounds typically found in petroleum and refined petroleum products. SABRE hyperpolarization of sulfur‐heterocycles (conducted in seconds) offers potential advantages of providing structural information about sulfur‐containing contaminants in petroleum, thereby informing petroleum purification and refining to minimize sulfur content in refined products such as gasoline. Moreover, NMR spectroscopy sensitivity gains endowed by hyperpolarization potentially allows for performing structural assays using inexpensive, low‐magnetic‐field (ca. 1 T) high‐resolution NMR spectrometers ideally suited for industrial applications in the field.
Accelerated Biofluid Filling in Complex Microfluidic Networks by Vacuum‐Pressure Accelerated Movement (V‐PAM)
Authors: Yu Zeta Tak For , Cheung Mei Ki , Liu Shirley Xiaosu , Fu Jianping
Published: July 2016

Rapid fluid transport and exchange are critical operations involved in many microfluidic applications. However, conventional mechanisms used for driving fluid transport in microfluidics, such as micropumping and high pressure, can be inaccurate and difficult for implementation for integrated microfluidics containing control components and closed compartments. Here, a technology has been developed termed Vacuum–Pressure Accelerated Movement (V‐PAM) capable of significantly enhancing biofluid transport in complex microfluidic environments containing dead‐end channels and closed chambers. Operation of the V‐PAM entails a pressurized fluid loading into microfluidic channels where gas confined inside can rapidly be dissipated through permeation through a thin, gas‐permeable membrane sandwiched between microfluidic channels and a network of vacuum channels. Effects of different structural and operational parameters of the V‐PAM for promoting fluid filling in microfluidic environments have been studied systematically. This work further demonstrates the applicability of V‐PAM for rapid filling of temperature‐sensitive hydrogels and unprocessed whole blood into complex irregular microfluidic networks such as microfluidic leaf venation patterns and blood circulatory systems. Together, the V‐PAM technology provides a promising generic microfluidic tool for advanced fluid control and transport in integrated microfluidics for different microfluidic diagnosis, organs‐on‐chips, and biomimetic studies.
Drastic Enhancement of Photocatalytic Activities over Phosphoric Acid Protonated Porous g‐C3N4 Nanosheets under Visible Light
Authors: Shi Li , Chang Kun , Zhang Huabin , Hai Xiao , Yang Liuqing , Wang Tao , Ye Jinhua
Published: July 2016

A simple method is developed to fabricate protonated porous graphitic carbon nitride nanosheets (P‐PCNNS) by protonation–exfoliation of bulk graphitic carbon nitride (BCN) with phosphoric acid (H3PO4). The H3PO4 treatment not only helps to exfoliate the BCN into 2D ultrathin nanosheets with abundant micro‐ and mesopores, endowing P‐PCNNS with more exposed active catalytic sites and cross‐plane diffusion channels to facilitate the mass and charge transport, but also induces the protonation of carbon nitride polymer, leading to the moderate removal of the impurities of carbon species in BCN for the optimization of the aromatic π‐conjugated system for better charge separation without changing its chemical structure. As a result, the P‐PCNNS show much higher photocatalytic performance for hydrogen evolution and CO2 conversion than bare BCN and graphitic carbon nitride nanosheets.