bluuebunny/crossref_metadata_2025 huggingface dataset:
Postsynthetic Incorporation of a Singlet Oxygen Photosensitizer in a Metal–Organic Framework for Fast and Selective Oxidative Detoxification of Sulfur Mustard
Authors: Howarth Ashlee J. , Buru Cassandra T. , Liu Yangyang , Ploskonka Ann M. , Hartlieb Karel J. , McEntee Monica , Mahle John J. , Buchanan James H. , Durke Erin M. , Al‐Juaid Salih S. , Stoddart J. Fraser , DeCoste Jared B. , Hupp Joseph T. , Farha Omar K.
Published: October 2016

A fullerene‐based photosensitizer is incorporated postsynthetically into a Zr6‐based MOF, NU‐1000, for enhanced singlet oxygen production. The structural organic linkers in the MOF platform also act as photosensitizers which contribute to the overall generation of singlet oxygen from the material under UV irradiation. The singlet oxygen generated by the MOF/fullerene material is shown to oxidize sulfur mustard selectively to the less toxic bis(2‐chloroethyl)sulfoxide with a half‐life of only 11 min.
Catalytic Activity of Thiolate‐Bridged Diruthenium Complexes Bearing Pendent Ether Moieties in the Oxidation of Molecular Dihydrogen
Authors: Yuki Masahiro , Sakata Ken , Kikuchi Shoma , Kawai Hiroyuki , Takahashi Tsuyoshi , Ando Masaki , Nakajima Kazunari , Nishibayashi Yoshiaki
Published: October 2016

Thiolate‐bridged diruthenium complexes bearing pendent ethers have been found to work as effective catalysts toward the oxidation of molecular dihydrogen into protons and electrons in water. The pendent ether moiety in the complex plays an important role to facilitate the proton transfer between the metal center and the external proton acceptor.
Can we eliminate neoadjuvant chemoradiotherapy in favor of neoadjuvant multiagent chemotherapy for select stage II/III rectal adenocarcinomas: Analysis of the National Cancer Data base
Authors: Cassidy Richard J. , Liu Yuan , Patel Kirtesh , Zhong Jim , Steuer Conor E. , Kooby David A. , Russell Maria C. , Gillespie Theresa W. , Landry Jerome C.
Published: October 2016

BACKGROUND

Stage II and III rectal cancers have been effectively treated with neoadjuvant chemoradiotherapy (NCRT) followed by definitive resection. Advancements in surgical technique and systemic therapy have prompted investigation of neoadjuvant multiagent chemotherapy (NMAC) regimens with the elimination of radiation (RT). The objective of the current study was to investigate factors that predict for the use of NCRT versus NMAC and compare outcomes using the National Cancer Data Base (NCDB) for select stage II and III rectal cancers.

METHODS

In the NCDB, 21,707 patients from 2004 through 2012 with clinical T2N1 (cT2N1), cT3N0, or cT3N1 rectal cancers were identified who had received NCRT or NMAC followed by low anterior resection. Kaplan‐Meier analyses, log‐rank tests, and Cox‐proportional hazards regression analyses were conducted along with propensity score matching analysis to reduce treatment selection bias.

RESULTS

The 5‐year actuarial overall survival (OS) rate was 75% for patients who received NCRT versus 67.2% for those who received NMAC (P < .01). On MVA, those who received NCRT had improved OS (hazard ratio, 0.77. P < .01), and this effect was confirmed on propensity score matching analysis (hazard ratio, 0.72; P = .01). In the same model, the following variables improved OS: age < 65 years, having private insurance, treatment at an academic center, living in an affluent zip code, a low comorbidity score, receipt of adjuvant chemotherapy, and a shorter interval before surgery (all P < .05). African Americans, men, patients with high‐grade tumors, those with cT3N1 tumors, and those who underwent incomplete (R1) resection had worse OS (all P < .05).

CONCLUSIONS

In this series, the elimination of neoadjuvant RT for select patients with stage II and III rectal adenocarcinoma was associated with worse OS and should not be recommended outside of a clinical trial. Cancer 2017;123:783–93. © 2016 American Cancer Society.
Computational resource management for data‐driven applications with deadline constraints
Authors: Tolosana‐Calasanz Rafael , Diaz‐Montes Javier , Rana Omer F. , Parashar Manish , Xydas Erotokritos , Marmaras Charalampos , Papadopoulos Panagiotis , Cipcigan Liana
Published: October 2016

Recent advances in the type and variety of sensing technologies have led to an extraordinary growth in the volume of data being produced and led to a number of streaming applications that make use of this data. Sensors typically monitor environmental or physical phenomenon at predefined time intervals or triggered by user‐defined events. Understanding how such streaming content (the raw data or events) can be processed within a time threshold remains an important research challenge. We investigate how a cloud‐based computational infrastructure can autonomically respond to such streaming content, offering quality of service guarantees. In particular, we contextualize our approach using an electric vehicles (EVs) charging scenario, where such vehicles need to connect to the electrical grid to charge their batteries. There has been an emerging interest in EV aggregators (primarily intermediate brokers able to estimate aggregate charging demand for a collection of EVs) to coordinate the charging process. We consider predicting EV charging demand as a potential workload with execution time constraints. We assume that an EV aggregator manages a number of geographic areas and a pool of computational resources of a cloud computing cluster to support scheduling of EV charging. The objective is to ensure that there is enough computational capacity to satisfy the requirements for managing EV battery charging requests within specific time constraints.
IVM‐based parallel branch‐and‐bound using hierarchical work stealing on multi‐GPU systems
Authors: Gmys J. , Mezmaz M. , Melab N. , Tuyttens D.
Published: October 2016

Tree‐based exploratory methods, like Branch‐and‐Bound (B&B) algorithms, are highly irregular applications which makes their design and implementation on graphics processing unit (GPU) challenging. In this paper, we present a multi‐GPU B&B algorithm for solving large permutation‐based combinatorial optimization problems. To tackle the problem of the irregular workload, we propose a hierarchical work stealing (WS) strategy that balances the workload inside the GPU and between different GPUs and CPU cores. Our B&B is based on an Integer‐Vector‐Matrix data structure instead of a pool of permutations, and work units exchanged are intervals of factoradics instead of sets of nodes. Two variants of the algorithm, using the same hierarchical WS strategy, are proposed: one for combinatorial optimization problems where the evaluation of nodes is costly and one for fine‐grained problems. The latter variant uses a new hypercube‐based WS strategy and a trigger mechanism to balance the work load inside the GPU. The proposed approach has been extensively experimented using the flowshop scheduling, the n‐queens and the asymmetric travelling salesman problems as test‐cases. The reported results show that the proposed hierarchical WS mechanism is capable of handling fine and coarse‐grained types of workloads efficiently, reaching near‐linear speed‐up on up to four GPUs for a set of ten flowshop instances and large instances of fine‐grained problems. Copyright © 2016 John Wiley & Sons, Ltd.
Extending the Domain‐Averaged Exchange‐Correlation Energies Within the Context of the MC‐QTAIM: Tracing Subtle Variations Induced by Isotope Substitution
Authors: Goli Mohammad , Shahbazian Shant
Published: October 2016

Recently, it has been demonstrated that the domain‐averaged exchange‐correlation energies,Vxc, are capable of tracing the covalent character of atom–atom interactions unequivocally and thus pave the way for detailed bonding analysis within the context of the quantum theory of atoms in molecules (QTAIM) [M. García‐Revilla, E. Francisco, P. L. Popelier, A. Martín Pendás,ChemPhysChem2013,14, 1211–1218]. Herein, the concept ofVxcis extended within the context of the newly developed multicomponent QTAIM (MC‐QTAIM). The extended version,, is capable of analyzing nonadiabatic wavefunctions and thus is sensitive to the mass of nuclei and can trace “locally” the subtle electronic variations induced by isotope substitution. To demonstrate this capability in practice, ab initio nonadiabatic wavefunctions for three isotopically substituted hydrogen cyanide molecules, in which the hydrogen nucleus was assumed to be a proton, deuterium, or tritium, were derived. The resulting wavefunctions were then used to computeand it emerged that for the hydrogen–carbon bond, thewas distinct for each isotopic composition and varied in line with chemical expectations. Indeed, the introduction ofpaves the way for the investigation of vast numbers of structural and kinetic isotope effects within the context of the MC‐QTAIM.
Mass, phylogeny, and temperature are sufficient to explain differences in metabolic scaling across mammalian orders?
Authors: Griebeler Eva Maria , Werner Jan
Published: October 2016

Whether basal metabolic rate‐body mass scaling relationships have a single exponent is highly discussed, and also the correct statistical model to establish relationships. Here, we aimed (1) to identify statistically best scaling models for 17 mammalian orders, Marsupialia, Eutheria and all mammals, and (2) thereby to prove whether correcting for differences in species’ body temperature and their shared evolutionary history improves models and their biological interpretability. We used the large dataset from Sieg et al. (The American Naturalist 174, 2009, 720) providing species’ body mass (BM), basal metabolic rate (BMR) and body temperature (T). We applied different statistical approaches to identify the best scaling model for each taxon: ordinary least squares regression analysis (OLS) and phylogenetically informed analysis (PGLS), both without and with controlling for T. Under each approach, we tested linear equations (log‐log‐transformed data) estimating scaling exponents and normalization constants, and such with a variable normalization constant and a fixed exponent of either ⅔ or ¾, and also a curvature. Only under temperature correction, an additional variable coefficient modeled the influence of T on BMR. Except for Pholidata and Carnivora, in all taxa studied linear models were clearly supported over a curvature by AICc. They indicated no single exponent at the level of orders or at higher taxonomic levels. The majority of all best models corrected for phylogeny, whereas only half of them included T. When correcting for T, the mathematically expected correlation between the exponent (b) and the normalization constant (a) in the standard scaling model y = a x b was removed, but the normalization constant and temperature coefficient still correlated strongly. In six taxa, T and BM correlated positively or negatively. All this hampers a disentangling of the effect of BM, T and other factors on BMR, and an interpretation of linear BMR‐BM scaling relationships in the mammalian taxa studied.
A genetically distinct hybrid zone occurs for two globally invasive mosquito fish species with striking phenotypic resemblance
Authors: Wilk Rebecca J. , Horth Lisa
Published: October 2016

Hybrid zones allow for the investigation of incipient speciation and related evolutionary processes of selection, gene flow, and migration. Interspecific dynamics, like competition, can impact the size, shape, and directional movement of species in hybrid zones. Hybrid zones contribute to a paradox for the biological species concept because interbreeding between species occurs while parental forms remain distinct. A long‐standing zone of intergradation or introgression exists for eastern and western mosquito fish (Gambusia holbrooki and G. affinis) around Mobile Bay, AL. The region has been studied episodically, over decades, making it perfect for addressing temporal dynamics and for providing a deeper understanding of the genetics of these periodically reclassified fishes (as species or subspecies). We used six microsatellite markers to assess the current population structure and gene flow patterns across 19 populations of mosquito fish and then compared our results with historical data. Genetic evidence demonstrates that the current hybrid zone is located in a similar geographic region as the historical one, even after three decades. Hybrid fish, however, demonstrate relatively low heterozygosity and are genetically distinct from western and eastern mosquito fish populations. Fin ray counts, sometimes used to distinguish the two species from one another, demonstrate more eastern (G. holbrooki) phenotype fish within the molecular genetic hybrid zone today. Mosquito fish are globally invasive, often found on the leading edge of flooded waters that they colonize, so the impact of hurricanes in the wake of climate change was also evaluated. An increase in the frequency and intensity of hurricanes in the hybrid region has occurred, and this point warrants further attention since hurricanes are known to move these aggressive, invasive species into novel territory. This work contributes to our classical understanding of hybrid zone temporal dynamics, refines our understanding of mosquito fish genetics in their native range, evaluates important genotype–phenotype relationships, and identifies a potential new impact of climate change.
Different Electrocatalytic Response Related to the Morphological Structure of TiO2 Nanomaterial: Hydroquinone as an Analytical Probe
Authors: Mazloum‐Ardakani Mohammad , Yavari Mozhgan , Khoshroo Alireza
Published: October 2016

Two shapes of TiO2 nanomaterial will largely affect the catalytic activity. TiO2 nanoparticles (NPs) and TiO2 nanofibers (NFs) were used to investigate the effect of shape on catalytic activities and get the optimum shape of catalysis. Electrochemical behaviors of two modified electrodes by TiO2 nanomaterial were evaluated by cyclic voltammetry and electrochemical impedance spectroscopy. Various electrochemical parameters such as electrode surface area and electron‐transfer rate constant were also studied and calculated in the aqueous solution. Results showed that the response of NF is better than NP for electrooxidation of hydroquinone (HQ). The different electrochemical response of TiO2 is related to the various morphological structures, so controlling the shape and structure of nanomaterial is very important factor which is because of the powerful correlation between these parameters and their optical, catalytic and electrical properties.
General Preparation of Heme Protein Functional Fe3O4@Au‐Nps Magnetic Nanocomposite for Sensitive Detection of Hydrogen Peroxide
Authors: Xu Xuan , Song Lishu , Zheng Qiqin , Cao Xiaodong , Yao Cheng
Published: October 2016

Stable magnetic nanocomposite of gold nanoparticles (Au‐NPs) decorating Fe3O4 core was successfully synthesized by the linker of Boc‐L‐cysteine. Transmission electron microscope (TEM), energy dispersive X‐ray spectroscopy (EDX) and cyclic voltammograms (CV) were performed to characterize the as‐prepared Fe3O4@Au‐Nps. The results indicated that Au‐Nps dispersed homogeneously around Fe3O4 with the ratio of Au to Fe3O4 nanoparticles as 5–10/1 and the apparent electrochemical area as 0.121 cm2. After self‐assembly of hemoglobin (Hb) on Fe3O4@Au‐Nps by electrostatic interaction, a hydrogen peroxide biosensor was developed. The Fe3O4@Au‐Nps/Hb modified GCE exhibited fast direct electron transfer between heme center and electrode surface with the heterogeneous electron transfer rate constant (Ks) of 3.35 s−1. Importantly, it showed excellent electrocatalytic activity towards hydrogen peroxide reduction with low detection limit of 0.133 μM (S/D=3) and high sensitivity of 0.163 μA μM−1, respectively. At the concentration evaluated, the interfering species of glucose, dopamine, uric acid and ascorbic acid did not affect the determination of hydrogen peroxide. These results demonstrated that the introduction of Au‐Nps on Fe3O4 not only stabilized the immobilized enzyme but also provided large surface area, fast electron transfer and excellent biocompatibility. This facile nanoassembly protocol can be extended to immobilize various enzymes, proteins and biomolecules to develop robust biosensors.
Alternative approaches to vertebrate ecotoxicity tests in the 21st century: A review of developments over the last 2 decades and current status
Authors: Lillicrap Adam , Belanger Scott , Burden Natalie , Pasquier David Du , Embry Michelle R. , Halder Marlies , Lampi Mark A. , Lee Lucy , Norberg-King Teresa , Rattner Barnett A. , Schirmer Kristin , Thomas Paul
Published: October 2016

The need for alternative approaches to the use of vertebrate animals for hazard assessment of chemicals and pollutants has become of increasing importance. It is now the first consideration when initiating a vertebrate ecotoxicity test, to ensure that unnecessary use of vertebrate organisms is minimized wherever possible. For some regulatory purposes, the use of vertebrate organisms for environmental risk assessments has been banned; in other situations, the number of organisms tested has been dramatically reduced or the severity of the procedure refined. However, there is still a long way to go to achieve a complete replacement of vertebrate organisms to generate environmental hazard data. The development of animal alternatives is based not just on ethical considerations but also on reducing the cost of performing vertebrate ecotoxicity tests and in some cases on providing better information aimed at improving environmental risk assessments. The present Focus article provides an overview of the considerable advances that have been made toward alternative approaches for ecotoxicity assessments over the last few decades. Environ Toxicol Chem 2016;35:2637–2646. © 2016 SETAC
An in silico approach to cytotoxicity of pharmaceuticals and personal care products on the rainbow trout liver cell line RTL-W1
Authors: Önlü Serlİ , Saçan Melek Türker
Published: October 2016

The authors constructed novel, robust, and validated linear Quantitative Structure-Toxicity Relationship (QSTR) models in line with Organisation of Co-operation and Development (OECD) criteria using 2 cytotoxicity data sets which were obtained from the Alamar Blue and 5-carboxyfluorescein diacetate acetoxymethyl ester (CFDA-AM) assays. The data sets comprise the cytotoxic effect of structurally diverse and widely used pharmaceuticals, synthetic musks, and industrial chemicals on the rainbow trout (Oncorhynchus mykiss) liver cell line RTL-W1. Common descriptors defined the relationship between structure and cytotoxicity for both the Alamar Blue and the CFDA-AM assays which measure the metabolic activity and membrane integrity, respectively. Only the statistical parameters of the best Alamar Blue-based model were given (nTR = 13; R2 = 0.839; the root-mean-square error of the training set [RMSETR] = 0.261; nTEST = 5; R2  TEST = 0.903; RMSETEST = 0.181; CCCTEST = 0.939). The proposed QSTR model was able to predict the cytotoxicity of 101 diverse chemicals on the RTL-W1 cell line with 91% structural coverage. The authors found that in vitro-derived cytotoxicity data are promising predictors of in vivo fish toxicity and may provide an initial, rapid screening tool for acute fish toxicity assessment and reduce the need for extensive in vivo toxicity testing. Environ Toxicol Chem 2017;36:1162–1169. © 2016 SETAC
Fate and risk of atrazine and sulfentrazone to nontarget species at an agriculture site
Authors: Thorngren Jordan L. , Harwood Amanda D. , Murphy Tracye M. , Huff Hartz Kara E. , Fung Courtney Y. , Lydy Michael J.
Published: October 2016

The present study evaluated the risk associated with the application and co-occurrence of 2 herbicides, atrazine and sulfentrazone, applied to a 32-ha corn and soybean rotational field. Field concentrations of the compounds were measured in soil, runoff water, and groundwater, with peak mean atrazine and sulfentrazone concentrations found in the soil (144 ng/g dry wt, and 318 ng/g dry wt, respectively). Individual and mixture laboratory bioassays were conducted to determine the effects of atrazine and sulfentrazone on the survival of Daphnia magna and Pimephales promelas, the germination of Lactuca sativa, and the growth of Pseudokirchneriella subcapita and Lemna minor. Pseudokirchneriella subcapita and L. minor were the most susceptible species tested, and the effects on growth of the herbicides in mixtures best fit an independent action model. Risk quotients and margin of safety of 10% (MOS10) values were used to estimate risk and were calculated using runoff water concentrations. The MOS10 values were more sensitive than risk quotients in estimating risk. The MOS10 value for sulfentrazone runoff water concentration effects on P. subcapita was 7.8, and for L. minor was 1.1, with MOS10 values < 1 indicating potential risk. Overall, the environmentally relevant concentrations fell below the effect concentrations; therefore, atrazine and sulfentrazone posed little to no risk to the nontarget species tested. Environ Toxicol Chem 2017;36:1301–1310. © 2016 SETAC
Effect of Serpentine Multi‐pass Flow Field Channel Orientation in the Liquid Water Distributions and Cell Performance
Authors: Iranzo A. , Biesdorf J. , Cochet M. , Salva A. , Boillat P. , Rosa F.
Published: October 2016

A commercial 50 cm2 polymer electrolyte membrane (PEM) fuel cell with serpentine flow fields was operated at 2.0 bar and 60 °C with two orientations of the flow field channels with respect to gravity, i.e. horizontal and vertical channels. A 3 × 3 test matrix of anode and cathode reactants relative humidity was used for the performance assessment of the cell in both orientations. The cell performance and operating data, including cell voltage and resistance, were measured, and neutron radiographs were recorded during the entire operation in order to gain knowledge of the liquid water distributions within the cell for both orientations. A quantitative analysis of the results is presented in this work, comparing the cell operation for both flow field orientations. It is observed that the configuration with horizontal cathode flow field channels presents a better cell performance, and less amount of liquid water blocking the flow field channels. Thus, the results show that the selection of the cell orientation has an influence on the final performance, and it is therefore, a design parameter to be considered for a real application. The differences in the cell water content are quantitatively analyzed and discussed.
Measurement of CO2 adsorption kinetics on activated carbons suitable for gas storage systems
Authors: Singh Vinod Kumar , Kumar E. Anil
Published: October 2016

The adsorption kinetics of CO2 on three commercially available activated carbons namely Norit RB3 (steam activated rod) (RB3), Norit Darco 100 mesh size (Darco 100 mesh), and Norit Darco 12 × 20 US mesh size (Darco 12 × 20) are measured using Sievert's apparatus at different supply pressures (1, 5, 10, and 20 bar) and temperatures (298, 308, 318, and 338 K). Extracts of experimental results of CO2 adsorption kinetics are used for mathematical modelling using different standard models, such as pseudo‐first order, pseudo‐second order, Elovich, and intra‐particle diffusion kinetics models. The adsorbate‐adsorbent interactions and kinetics behavior of CO2 adsorption on adsorbents are deduced from the best‐fitted kinetics model. Based on coefficient of correlation and normalized standard deviation, it has been found that pseudo‐second order kinetics model very well suits with the experimental data of CO2 adsorption kinetics. Activation energies at different pressures are calculated by fitting the Arrhenius equation to the adsorption kinetics data. Analysis of the mechanism of interaction between CO2 molecules and adsorbents during the adsorption process is attempted using interparticle and Boyd's diffusion models. It has been found that the film‐diffusion is an important rate controlling step in CO2 adsorption process. © 2016 Society of Chemical Industry and John Wiley & Sons, Ltd.
Courageous Voices: Using Text Sets to Inspire Change
Authors: Tracy Kelly N. , Menickelli Kristin , Scales Roya Q.
Published: October 2016

This article describes how one teacher immersed her sixth graders in an intensive three‐week thematic text set unit centered on courage. Her aim was to help students discover and take action on issues that mattered to them as they learned important literacy skills and strategies. Students engaged in significant reading, writing, and discussion as they developed and enacted action plans to create positive change. Intentionally designed instruction moved from teacher‐led whole‐class lessons on the same texts to student‐led small‐group/individual learning with multiple texts. Texts included a variety of formats (e.g., picture books, songs, articles, poems) from varied reading levels.
Biofilm formation and antimicrobial susceptibility of staphylococci and enterococci from osteomyelitis associated with percutaneous orthopaedic implants
Authors: Zaborowska Magdalena , Tillander Jonatan , Brånemark Rickard , Hagberg Lars , Thomsen Peter , Trobos Margarita
Published: October 2016

Staphylococci and enterococci account for most deep infections associated with bone‐anchored percutaneous implants for amputation treatment. Implant‐associated infections are difficult to treat; therefore, it is important to investigate if these infections have a biofilm origin and to determine the biofilm antimicrobial susceptibility to improve treatment strategies. The aims were: (i) to test a novel combination of the Calgary biofilm device and a custom‐made susceptibility MIC plate (Sensititre®), (ii) to determine the biofilm formation and antimicrobial resistance in clinical isolates causing implant‐associated osteomyelitis, and (iii) to describe the associated clinical outcome. Enterococci and staphylococci were characterized by microtitre plate assay, Congo Red Agar plate test, and PCR. Biofilm susceptibility to 10 antimicrobials and its relationship to treatment outcomes were determined. The majority of the strains produced biofilm in vitro showing inter‐ and intraspecies differences. Biofilms showed a significantly increased antimicrobial resistance compared with their planktonic counterparts. Slime‐producing strains tolerated significantly higher antimicrobial concentrations compared with non‐producers. All seven staphylococcal strains carried ica genes, but two did not produce slime. The degree of biofilm formation and up‐regulated antibiotic resistance may translate into a variable risk of treatment failure. This new method set‐up allows for the reproducible determination of minimum biofilm eradication concentration of antimicrobial agents, which may guide future antimicrobial treatment decisions in orthopaedic implant‐associated infection. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 2630–2640, 2017.
Hydrogen‐bonding Structures and Energetics of Acrylamide Isomers, Tautomers, and Dimers: An ab initio Study and Spectral Analysis
Authors: Wang Yi‐Siang , Lin Yi‐De , Chao Sheng Der
Published: October 2016

Hydrogen‐bonding patterns and energetic profiles of acrylamide isomers (syn‐ and skew‐), tautomers (amide and imidic acid forms) and 13 stable dimers have been studied using the second‐order Møller–Plesset perturbation theory with basis sets up to aug‐cc‐pVTZ. Syn‐acrylamide is the most stable monomer with a reaction barrier of 4.15 kcal/mol for the syn–skew isomerization reaction. The direct amide–imidic acid tautomerization reaction is separated by too high a barrier to surpass. The most stable dimer corresponds to the planar double‐hydrogen‐bonded configuration, indicating its crucial role in determining the stability of the formed complex. Moreover, hydrogen bonds have significant effects on the infrared spectral features, which can be consistently explained solely based on the acrylamide dimeric structures and energetics without monomeric and dimeric tautomer forms. The results are useful for studying the stability of the acrylamide clusters in condensed‐phase samples such as those in food chemistry studies.
Synthesis and characterization of saponin‐modified Fe3O4 nanoparticles as heterogeneous Fenton‐catalyst with enhanced degradation of p‐nitrophenol
Authors: Ren Hejun , Su Yu , Han Xiao , Zhou Rui
Published: October 2016

BACKGROUND

Magnetite (Fe3O4) is an efficient Fenton‐like heterogeneous catalyst for degradation of environmental pollutants. However, Fe3O4 is easy to aggregate and has bad dispersion stability because of its magnetism. This is the reason why the catalytic efficiency of Fe3O4 is not positive. In order to accelerate the dispersibility and improve the catalytic efficiency, the surface of Fe3O4 was modified with saponin, a natural plant‐biosurfactants. It is anticipated that saponin‐modified Fe3O4 nanoparticles (S‐Fe3O4) can expose more catalytic sites and has better dispersion stability to improve catalytic efficiency for activating H2O2.

RESULTS

The S‐Fe3O4 was prepared through oxidative polymerization. It has a pattern of regular hexagon with a diameter of 70–80 nm and it is superparamagnetic. The sedimentation experiment shows that S‐Fe3O4 was able to maintain notable dispersibility for 18 days. During a 90 min reaction, 100% of p‐nitrophenol (IUPAC name 4‐Nitrophenol, PNP) can be removed using 2.0 g L−1catalyst at initial pH 3.0 ± 0.3, initial PNP concentration 250 mg L−1, H2O2 20 mmol L−1, and temperature 30 °C.

CONCLUSION

Saponin‐modified Fe3O4 nanoparticles (S‐Fe3O4) accelerate the efficiency of degradation of PNP by enhancing the dispersibility of Fe3O4. It is anticipated that this provides a new catalyst for remediation of wastewater. © 2016 Society of Chemical Industry
Changes in the relationship between summer rainfall over Japan and the North Pacific subtropical high, 1901–2000
Authors: Nagata Rena , Mikami Takehiko
Published: October 2016

Interdecadal changes in the relationship between summer rainfall over Japan and the western edge of the North Pacific subtropical high (NPSH) were investigated for the 1901–2000 period. In this study, indices describing the zonal and meridional displacement of the western edge of the NPSH (NPSHI‐Z and NPSHI‐M, respectively) were used for the analysis. Consistent with the southwestward shift of the NPSH after 1950, the region with a significant correlation between summer rainfall and the NPSHI‐Z has shifted southwestward, from the Pacific side of central Honshu in the pre50 (1901–1950) to around Kyushu in the post50 (1951–2000). Moreover, a significant connection between summer rainfall and the NPSHI‐M was widely observed in the post50, whereas no significant relationship between these phenomena was detected in the pre50. The identified change was likely due to the change in the relationship between the Pacific‐Japan (PJ) pattern and the NPSHI‐M. It is found that there is a change point in 1950 for the PJ pattern and after that the relationship between the NPSHI‐M and PJ pattern has become stronger.
Tracking photo‐degradation of triarylmethane dyes with surface‐enhanced Raman spectroscopy
Authors: Cesaratto Anna , Lombardi John R. , Leona Marco
Published: October 2016

The triarylmethane dyes, basic fuchsine, methyl violet, and crystal violet, were some of the first synthetic colorants to be produced after the revolutionary invention of mauve in 1856. While their attractive pink‐to‐violet hues made them immediately interesting to the textile industry and the arts, they are prone to fade when exposed to light. This work aims to investigate basic fuchsine, methyl violet, and crystal violet and their degradation products through surface‐enhanced Raman spectroscopy (SERS), exploiting the high sensitivity and minimal sample requirement of the technique. SERS is not able to discriminate between the two less methylated basic fuchsine homologues, rosaniline and pararosaniline, and between crystal and methyl violet, but it does distinguish rosaniline/pararosaniline from new fuchsine, the highest methylated basic fuchsine homologue, and those from crystal/methyl violet. Furthermore, we demonstrate that SERS is a valuable tool to study the photo‐induced N‐demethylation by tracking spectral changes in a series of artificially aged samples. The new findings have been applied to the analysis of a group of late 19th century woodblock Japanese prints. This approach shows a great potential in both forensic and conservation science fields, especially when the minimum sample availability and the low concentration of the colorants in the sample prevent the application of other better established techniques, such as high performance liquid chromatography with diode array, fluorescence, or mass spectrometric detections. Copyright © 2016 John Wiley & Sons, Ltd.
Contesting the Commercialization and Sanctity of Religious Tourism in the Shaolin Monastery, China
Authors: Hung Kam , Yang Xiaotao , Wassler Philipp , Wang Dan , Lin Pearl , Liu Zhaoping
Published: October 2016

The Shaolin Monastery annually attracts millions of visitors from around the world. However, the overcommercialization of these sacred places may contradict the values and philosophies of Buddhism. This study aims to comprehensively understand the balance between commercialization and sanctity, engaging with 58 Chinese practitioners and educators in seven focus groups. Participants articulated their expectation to avoid overcommercialization, and they discussed the conflicts between commercialization and sanctity to further explore on how to mitigate overcommercialization. Based on the study findings, a balanced model of religious tourism development is proposed, and specific recommendations are offered to sustainably manage religious sites. Copyright © 2016 John Wiley & Sons, Ltd.
Influence of Fluorinated Surfactant Composition on the Stability of Emulsion Drops
Authors: Etienne Gianluca , Kessler Michael , Amstad Esther
Published: October 2016

Aqueous drops of a well‐defined size are often used as small containers for conducting chemical and biochemical reactions, cell assays and as templates to produce microparticles. To prevent their coalescence, they must be stabilized, for example, using surfactants. The ability of different nonionic diblock and triblock copolymer surfactants to stabilize water drops that are dispersed in fluorinated oils is compared. In particular, the influence of the length of their hydrophilic poly(ethylene glycol) (PEG) block on the drop stability is studied. The stability of drops coated with triblock copolymers scales with the interfacial tension, whereas that of drops coated with diblock copolymers scales with their packing density. Surfactants whose ratio of the radii of gyration of PEG to the hydrophobic block (FSH) is between 0.54 and 0.67 impart the best stability to aqueous drops containing low salt concentrations. By contrast, surfactants whose ratio of the radii of gyration is between 0.34 and 0.37 impart the best stability to aqueous drops containing high salt concentrations. Hence, the choice of the best surfactant strongly depends on the composition of the fluids.

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A priori estimates for solutions to anisotropic elliptic problems via symmetrization
Authors: Alberico A. , Blasio G. di , Feo F.
Published: October 2016

We obtain a comparison result for solutions to nonlinear fully anisotropic elliptic problems by means of anisotropic symmetrization. As consequence we deduce a priori estimates for norms of the relevant solutions.
Embeddings of weighted Morrey spaces
Authors: Haroske Dorothee D. , Skrzypczak Leszek
Published: October 2016

We consider embedding theorems within the scale of weighted Morrey spaces , where the weight w belongs to the Muckenhoupt class and . This includes, in particular, the classical setting of weighted Lebesgue spaces. We study some typical examples for the weight like , but also deal with quite general assumptions.
Direct SAR mapping by thermoacoustic imaging: A feasibility study
Authors: Winkler Simone A. , Picot Paul A. , Thornton Michael M. , Rutt Brian K.
Published: October 2016

Purpose

To develop a new method capable of directly measuring specific absorption rate (SAR) deposited in tissue using the thermoacoustic signal induced by short radiofrequency (RF) pulse excitation.

Theory

A detailed model based on the thermoacoustic wave generation and propagation is presented.

Methods

We propose a new concept for direct measurement of SAR, to be used as a safety assessment/monitoring tool for MRI. The concept involves the use of short bursts of RF energy and the measurement of the resulting thermoacoustic excitation pattern by an array of ultrasound transducers, followed by image reconstruction to yield the 3D SAR distribution. We developed a simulation framework to model this thermoacoustic SAR mapping concept and verified the concept in vitro.

Results

Simulations show good agreement between reconstructed and original SAR distributions with an error of 4.2, 7.2, and 8.4% of the mean SAR values in axial, sagittal, and coronal planes and support the feasibility of direct experimental mapping of SAR distributions in vivo. The in vitro experiments show good agreement with theory (r2 = 0.52).

Conclusions

A novel thermoacoustic method for in vivo mapping of local SAR patterns in MRI has been proposed and verified in simulation and in a phantom experiment. Magn Reson Med 78:1599–1606, 2017. © 2016 International Society for Magnetic Resonance in Medicine
Study of neurometabolic and behavioral alterations in rodent model of mild traumatic brain injury: a pilot study
Authors: Singh Kavita , Trivedi Richa , Haridas Seenu , Manda Kailash , Khushu Subash
Published: October 2016

Mild traumatic brain injury (mTBI) is the most common form of TBI (70–90%) with consequences of anxiety‐like behavioral alterations in approximately 23% of mTBI cases. This study aimed to assess whether mTBI‐induced anxiety‐like behavior is a consequence of neurometabolic alterations. mTBI was induced using a weight drop model to simulate mild human brain injury in rodents. Based on injury induction and dosage of anesthesia, four animal groups were included in this study: (i) injury with anesthesia (IA); (ii) sham1 (injury only, IO); (iii) sham2 (only anesthesia, OA); and (iv) control rats. After mTBI, proton magnetic resonance spectroscopy (1H‐MRS) and neurobehavioral analysis were performed in these groups. At day 5, reduced taurine (Tau)/total creatine (tCr, creatine and phosphocreatine) levels in cortex were observed in the IA and IO groups relative to the control. These groups showed mTBI‐induced anxiety‐like behavior with normal cognition at day 5 post‐injury. An anxiogenic effect of repeated dosage of anesthesia in OA rats was observed with normal Tau/tCr levels in rat cortex, which requires further examination. In conclusion, this mTBI model closely mimics human concussion injury with anxiety‐like behavior and normal cognition. Reduced cortical Tau levels may provide a putative neurometabolic basis of anxiety‐like behavior following mTBI.
Simultaneous in vivo assessment of cardiac and hepatic metabolism in the diabetic rat using hyperpolarized MRS
Authors: Le Page Lydia M. , Ball Daniel R. , Ball Vicky , Dodd Michael S. , Miller Jack J. , Heather Lisa C. , Tyler Damian J.
Published: October 2016

Understanding and assessing diabetic metabolism is vital for monitoring disease progression and improving treatment of patients. In vivo assessments, using MRI and MRS, provide non‐invasive and accurate measurements, and the development of hyperpolarized 13C spectroscopy in particular has been demonstrated to provide valuable metabolic data in real time. Until now, studies have focussed on individual organs. However, diabetes is a systemic disease affecting multiple tissues in the body. Therefore, we have developed a technique to simultaneously measure metabolism in both the heart and liver during a single acquisition.

A hyperpolarized 13C MRS protocol was developed to allow acquisition of metabolic data from the heart and liver during a single scan. This protocol was subsequently used to assess metabolism in the heart and liver of seven control male Wistar rats and seven diabetic rats (diabetes was induced by three weeks of high‐fat feeding and a 30 mg/kg injection of streptozotocin).

Using our new acquisition, we observed decreased cardiac and hepatic pyruvate dehydrogenase flux in our diabetic rat model. These diabetic rats also had increased blood glucose levels, decreased insulin, and increased hepatic triglycerides. Decreased production of hepatic [1‐13C]alanine was observed in the diabetic group, but this change was not present in the hearts of the same diabetic animals.

We have demonstrated the ability to measure cardiac and hepatic metabolism simultaneously, with sufficient sensitivity to detect metabolic alterations in both organs. Further, we have non‐invasively observed the different reactions of the heart and liver to the metabolic challenge of diabetes.
Nonlinear statics of extensible elastic belt on two pulleys
Authors: Belyaev Alexander , Eliseev Vladimir , Irschik Hans , Oborin Evgenii
Published: October 2016

The drive belt set on two pulleys is considered as a plane elastic rod. The nonlinear theory of rods with tension is used. The static frictionless contact problem for the rod is formulated. The derived boundary value problem for the nonlinear ordinary differential equations is solved by the finite difference method and by the shooting method by means of computer mathematics. The belt shape and the stresses are determined. The contact reaction and the contact area are obtained in the solution. A benchmark study of extensible and inextensible models is performed. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Port‐Hamiltonian representation for pdes with second‐order derivatives in the energy density
Authors: Schöberl Markus , Schlacher Kurt
Published: October 2016

In this contribution we consider a port‐Hamiltonian setting for partial differential equations. A crucial property of this system class is the property to be able to link a power balance relation to the structure of the equations. However, one has to take into account also the effects of energy flows via the boundary. This is straightforward when the Hamiltonian depends on derivative variables of first order, e.g. by using integration by parts. If second‐order derivatives appear then integration by parts cannot be used without due care, thus we suggest an approach by using the so‐called Cartan‐form. We visualize the derivation of a power balance relation by using the Kirchhoff plate as an example. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
An algebraic algorithm for parameter identification in a class of systems described by linear partial differential equations
Authors: Gehring Nicole , Rudolph Joachim
Published: October 2016

The identification of parameters in systems described by one‐dimensional linear partial differential equations with constant coefficients is addressed. The algebraic approach used for identification has previously been applied to different infinite dimensional systems. Here, an algebraic algorithm is presented generalizing the underlying ideas from these examples to the class of systems mentioned before. It derives simple polynomial equations relating the concentrated measurements and the unknown parameters by using the Laplace transform and applying methods of commutative and differential algebra such as the Ritt algorithm. In the end, the identification of parameters requires only the calculation of convolution products of measurement signals. A vibrating string serves to illustrate the theory. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Backstepping‐based output regulation for systems with infinite‐dimensional actuator and sensor dynamics
Authors: Kerschbaum Simon , Deutscher Joachim
Published: October 2016

The output regulation problem is solved for an ODE plant driven by a parabolic actuator with spatially varying coefficients. Applying the backstepping transformation to the actuator allows the solution of the regulator equations in closed‐form and thus the formulation of the solvability condition. An output feedback regulator is obtained by designing a disturbance observer using delayed measurement and a reference observer that both achieve finite‐time convergence. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Flatness and null controllability of 1‐D parabolic equations
Authors: Martin Philippe , Rosier Lionel , Rouchon Pierre
Published: October 2016

We present a recent result on null controllability of one‐dimensional linear parabolic equations with boundary control. The space‐varying coefficients in the equation can be fairly irregular, in particular they can present discontinuities, degeneracies or singularities at some isolated points; the boundary conditions at both ends are of generalized Robin‐Neumann type.

Given any (fairly irregular) initial condition θ0 and any final time T, we explicitly construct an open‐loop control which steers the system from θ0 at time 0 to the final state 0 at time T. This control is very regular (namely Gevrey of order s with 1 < s < 2); it is simply zero till some (arbitrary) intermediate time τ, so as to take advantage of the smoothing effect due to diffusion, and then given by a series from τ to the final time T.

We illustrate the effectiveness of the approach on a nontrivial numerical example, namely a degenerate heat equation with control at the degenerate side. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
An Approach to Feed‐Forward Controller Design for Underactuated Multibody Systems in the Presence of Uncertainty
Authors: Hofmann Andreas , Walz Nico‐Philipp , Hanss Michael
Published: October 2016

The performance of a model‐based tracking controller depends on the quality of the underlying model. Especially for flexible multibody systems, the derivation of a suitable model and the subsequent controller design are challenging tasks. In the paper, it is shown how in a straightforward approach a feed‐forward controller for a flexible multibody system is designed based on a simplified model which approximates an elastic beam by a combination of rigid beams and force elements. Furthermore, the modelling error due to this harsh simplification is included as uncertainty in the simplified model and considered in the model‐based feed‐forward controller design using fuzzy arithmetic. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Spatial impedance control of two cooperative industrial manipulators
Authors: Kaserer Dominik , Gattringer Hubert , Müller Andreas
Published: October 2016

Nowadays robotic manipulators are considered to perform a wide range of tasks. Since robotic systems consisting of multiple manipulators are capable of handling a variety of tasks that cannot be executed by single manipulators, cooperation of multiple manipulators is becoming increasingly interesting in particular for industrial applications. The interaction with other manipulators, respectively the environment, requires an extension of the conventional position control in order to achieve a desired compliance, and thus to limit the interaction wrench so to avoid damaging the involved objects. In this contribution the cooperation of two industrial manipulators, a Stäubli RX130L (6‐DOF) and a Stäubli TX90L mounted on a linear axis (constituting a redundant 7‐DOF manipulator), is addressed applying an impedance control scheme. The manipulation task is to grasp an object with both manipulators and to follow a prescribed trajectory by simultaneously limiting the contact forces between the manipulators and the object and ensuring a compliant behavior towards the environment. (© 2016 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)