bluuebunny/crossref_metadata_2025 huggingface dataset:
Shrinking a large dataset to identify variables associated with increased risk of Plasmodium falciparum infection in Western Kenya
Authors: TREMBLAY M. , DAHM J. S. , WAMAE C. N. , DE GLANVILLE W. A. , FÈVRE E. M. , DÖPFER D.
Published: April 2015

Large datasets are often not amenable to analysis using traditional single-step approaches. Here, our general objective was to apply imputation techniques, principal component analysis (PCA), elastic net and generalized linear models to a large dataset in a systematic approach to extract the most meaningful predictors for a health outcome. We extracted predictors for Plasmodium falciparum infection, from a large covariate dataset while facing limited numbers of observations, using data from the People, Animals, and their Zoonoses (PAZ) project to demonstrate these techniques: data collected from 415 homesteads in western Kenya, contained over 1500 variables that describe the health, environment, and social factors of the humans, livestock, and the homesteads in which they reside. The wide, sparse dataset was simplified to 42 predictors of P. falciparum malaria infection and wealth rankings were produced for all homesteads. The 42 predictors make biological sense and are supported by previous studies. This systematic data-mining approach we used would make many large datasets more manageable and informative for decision-making processes and health policy prioritization.
Disease prioritization: what is the state of the art?
Authors: BROOKES V. J. , DEL RIO VILAS V. J. , WARD M. P.
Published: April 2015

Disease prioritization is motivated by the need to ensure that limited resources are targeted at the most important problems to achieve the greatest benefit in improving and maintaining human and animal health. Studies have prioritized a range of disease types, for example, zoonotic and foodborne diseases, using a range of criteria that describe potential disease impacts. This review describes the progression of disease prioritization methodology fromad hoctechniques to decision science methods (including multi-criteria decision analysis, conjoint analysis and probabilistic inversion), and describes how these methods aid defensible resource allocation. We discuss decision science in the context of disease prioritization to then review the development of disease prioritization studies. Structuring the prioritization and assessing decision-makers' preferences through value trade-offs between criteria within the decision context are identified as key factors that ensure transparency and reproducibility. Future directions for disease prioritization include the development of validation techniques, guidelines for model selection and neuroeconomics to gain a deeper understanding of decision-making.
An automatic approach to identify word sense changes in text media across timescales
Authors: MITRA SUNNY , MITRA RITWIK , MAITY SUMAN KALYAN , RIEDL MARTIN , BIEMANN CHRIS , GOYAL PAWAN , MUKHERJEE ANIMESH
Published: April 2015

In this paper, we propose an unsupervised and automated method to identify noun sense changes based on rigorous analysis of time-varying text data available in the form of millions of digitized books and millions of tweets posted per day. We construct distributional-thesauri-based networks from data at different time points and cluster each of them separately to obtain word-centric sense clusters corresponding to the different time points. Subsequently, we propose a split/join based approach to compare the sense clusters at two different time points to find if there is ‘birth’ of a new sense. The approach also helps us to find if an older sense was ‘split’ into more than one sense or a newer sense has been formed from the ‘join’ of older senses or a particular sense has undergone ‘death’. We use this completely unsupervised approach (a) within the Google books data to identify word sense differences within a media, and (b) across Google books and Twitter data to identify differences in word sense distribution across different media. We conduct a thorough evaluation of the proposed methodology both manually as well as through comparison with WordNet.
Self-Efficacy Buffers the Relationship between Educational Disadvantage and Executive Functioning
Authors: Zahodne Laura B. , Nowinski Cindy J. , Gershon Richard C. , Manly Jennifer J.
Published: April 2015

Previous studies showed that control beliefs are more strongly related to global cognition and mortality among adults with low education, providing preliminary evidence that self-efficacy buffers against the negative impact of educational disadvantage on physical and cognitive health. The current study extends these findings to a nationally representative sample of men and women aged 30 to 85 and explores which cognitive domains are most strongly associated with self-efficacy, educational attainment, and their interaction. Data were obtained from 1032 adult (30–85) participants in the United States norming study for the NIH Toolbox. Self-efficacy, executive functioning, working memory, processing speed, episodic memory, and vocabulary were assessed with the NIH Toolbox. Multivariate analysis of covariance and follow-up regressions tested the hypothesis that self-efficacy would be more strongly related to cognitive performance among individuals with lower education, controlling for age, sex, race, ethnicity, education, reading level, testing language, and depressive symptoms. Higher education was associated with higher self-efficacy and better performance on all cognitive tests. Higher self-efficacy was associated with better set-switching and attention/inhibition. Significant self-efficacy by education interactions indicated that associations between self-efficacy and executive abilities were stronger for individuals with lower education. Specifically, individuals with low education but high self-efficacy performed similarly to individuals with high education. This study provides evidence that self-efficacy beliefs buffer against the negative effects of low educational attainment on executive functioning. These results have implications for future policy and/or intervention work aimed at reducing the deleterious effects of educational disadvantage on later cognitive health. (JINS, 2015, 21, 297–304)
Importance of Carbon Contamination in High-Resolution (FEG) EPMA of Silicate Minerals
Authors: Buse Ben , Kearns Stuart
Published: April 2015

The effect of carbon contamination on the analysis of carbon-coated silicate minerals at 5 kV for X-ray energies 0.7–4 keV is examined. For individual spot analyses, carbon is found to deposit adjacent to the beam spot forming ring-shaped deposits with no impact on the analysis. Carbon contamination becomes important for closely spaced analyses such as multipoint transects, where each subsequent analysis overlaps the carbon ring of the previous analysis. X-ray intensity loss due to contamination is most severe for low-overvoltage elements such as Ca K consistent with carbon deposition effectively reducing beam energy. Rates of contamination are calculated and the use of a liquid nitrogen cold trap is shown to greatly reduce the amount of carbon deposited. A complimentary empirical correction is developed to correct for X-ray intensity loss from measured carbon, assuming the carbon is a film, and is compared with corrections derived from thin film calculations. PENELOPE electron probe microanalysis (PENEPMA) calculations confirm that asymmetry of the carbon deposition can be ignored for X-ray energies where intensity loss is predominantly through energy loss of beam electrons. Using a cold trap and/or an empirical correction high spatial resolution analysis (ca. 400 nm between points) is achievable with analytical errors of ca. 1–3%.
Evaluation of iron and zinc in grain and grain fractions of hexaploid wheat and its related species for possible utilization in wheat biofortification
Authors: Kumar Upendra , Mathpal Priyanka , Malik Sachin , Kumar Naveen , Kumar Satish , Chugh Vishal , Sheikh Imran , Sharma Prachi , Singh Tejveer , Dhaliwal H. S. , Kumar Sundip
Published: April 2015

Iron (Fe) and zinc (Zn) contents in hexaploid wheat are very low and are further reduced because of the removal of micronutrient-rich bran of wheat grains during milling and processing. Therefore, hexaploid wheat, its wild species and wheat–Aegilops kotschyi substitution lines were evaluated to identify the genome(s) carrying gene(s) for high Fe and Zn concentrations in bran and endosperm fractions of grains. It is reflected from the results that Triticum monococcum (acc. W463) may serve as a promising donor for biofortification of Fe, and Aegilops speltoides (acc. 3804) may serve as a promising donor for biofortification of Zn in the endosperm of cultivated wheat. Further, among the three wheat–Ae. kotschyi substitution lines, the higher concentration of Fe and Zn in endosperm fraction was observed in BC2F4 63-2-13-1. The work on precise transfer of useful gene(s) from 7Uk chromosome of this line is in progress to reduce linkage drag.
Genetic diversity provides opportunities for improvement of fresh-cut pepper quality
Authors: Stommel John R. , Camp Mary J. , Luo Yaguang , Welten-Schoevaars Anne Marie
Published: April 2015

Genetic diversity identified in the Capsicum genepool has been utilized extensively to improve pepper disease resistance, fruit quality and varied yield attributes. Little attention has been dedicated to evaluating the breadth of potential diversity within Capsicum for fresh-cut attributes and genetic enhancement of fresh-cut fruit quality. We evaluated fresh-cut attributes in pepper accessions with diverse fruit phenotype selected from available cultivars and the USDA, ARS Capsicum genebank. Subjective assessment of product quality and objective measurement of package atmospheric composition, tissue juice leakage and membrane electrolyte leakage after 7, 10 and 14 d of storage identified significant differences for fresh-cut attributes among as well as within sweet bell, large elongate, jalapeno and serrano germplasm. Sweet bell and large elongate fruited accessions generally exhibited increasing electrolyte leakage over days of storage, whereas jalapeno and serrano accessions maintained stable electrolyte leakage levels. Jalapeno and serrano fruit classes were typified by faster decline in package headspace O2 and accumulation in CO2 partial pressures in comparison to sweet bell and large elongated fruit classes. Regression analysis demonstrated a relationship between overall visual quality and electrolyte leakage after 14 d of storage for sweet bell and large elongated fruit classes. The results demonstrate extensive variation in Capsicum germplasm to improve pepper for fresh-cut applications and facilitate research to better understand physiological and heritable determinants of fresh-cut product quality.
Tunable microwave photonic transversal filter
Authors: Haefner Joseph W. , Middlebrook Christopher T. , Adams Alexander L. , Middleton Charles F. , Desalvo J. Richard
Published: April 2015

We present a tapped tunable delay line filter for radiofrequency (RF) photonic filtering applications, capable of rapid tunability over a wide RF bandwidth limited only by the optical components’ losses, while maintaining independence from polarization state. Multiple fiber taps with contrasting dispersion slopes are used in intensity-modulated direct detection microwave photonic links. A temporal delay is generated between the signals within each arm of the link. Once a signal is received using balanced differential detection, nulls are generated as a function of the laser's operating wavelength. Tuning of the laser allows for a rapid shifting of the nulls in the RF spectrum to dynamically mitigate co-site interference. Through this method we demonstrate the potential for rapid tunability over the RF spectrum by the variation of the operating wavelength of the optical carrier.
Loss of CD147 results in impaired epithelial cell differentiation and malformation of the meibomian gland
Authors: Mauris J , Dieckow J , Schob S , Pulli B , Hatton M P , Jeong S , Bauskar A , Gabison E , Nowak R , Argüeso P
Published: April 2015

Meibomian gland dysfunction is a leading cause of ocular surface disease. However, little is known about the regulatory processes that control the development and maintenance of this sebaceous gland. Here, we identify a novel function for CD147, a transmembrane protein that promotes tissue remodeling through induction of matrix metalloproteinases, in regulating meibocyte differentiation and activity. We found that CD147 localized along basal cells and within discrete membrane domains of differentiated meibocytes in glandular acini containing gelatinolytic activity. Induction of meibocyte differentiation in vitro promoted CD147 clustering and MMP9 secretion, whereas RNAi-mediated abrogation of CD147 impaired MMP9 secretion, concomitant with a reduction in the number of proliferative cells and cytoplasmic lipids. Meibomian glands of CD147 knockout mice had a lower number of acini in both the superior and inferior tarsal plates of the eyelids, and were characterized by loss of lipid-filled meibocytes compared with control mice. Together, our data provide evidence showing that gelatinolytic activity in meibocytes is dependent on CD147, and supports a role for CD147 in maintaining the normal development and function of the meibomian gland.
Interaction between Nitrogen and Sulfur in Co-Doped Graphene and Synergetic Effect in Supercapacitor
Authors: Wang Tao , Wang Lu-Xiang , Wu Dong-Ling , Xia Wei , Jia Dian-Zeng
Published: April 2015

The co-doping of graphene with nitrogen and sulfur was investigated aiming at understanding their interactions with the presence of oxygen in graphene. The co-doped graphene (NS-G) was synthesized via a one-pot hydrothermal route using graphene oxide as starting material and L-cysteine, an amino acid containing both N and S, as the doping agent. The obtained NS-G with a three-dimensional hierarchical structure containing both macropores and mesopores exhibited excellent mechanical stabilities under both wet and dry conditions. As compared to N or S singly doped graphene, the co-doped sample contains significantly higher concentrations of N and S species especially pyrollic N groups. The co-doped sample considerably outperformed the singly doped samples when used as free-standing electrode in supercapacitors due to enhanced pseudocapacitance. The simultaneous incorporation of S and N species with the presence of oxygen significantly modified the surface chemistry of carbon leading to considerably higher doping levels, although directly bonding between N and S is neither likely nor detected. Hence, the synergetic effect between N and S occurred through carbon atoms in neighboring hexagonal rings in a graphene sheet.
Opposite effects of male and female helpers on social tolerance and proactive prosociality in callitrichid family groups
Authors: Burkart Judith M.
Published: April 2015

Across a broad variety of primate species (including lemurs, New World monkeys, Old World monkeys and apes), proactive prosociality and social tolerance are linked to allomaternal care, reaching the highest levels in the cooperatively breeding callitrichid monkeys and humans. However, considerable variation exists within callitrichids and the aim of this study was to identify factors that explain this variation. Male and female callitrichids pursue different reproductive strategies, leading males to play a more prominent role in allomothering. We thus hypothesised that prosociality and tolerance may be affected by group composition and sex differences. We analysed social tolerance and proactive prosociality data in 49 common marmosets and found that the number of female helpers in a group was negatively correlated with group-level prosociality and tolerance. At the individual level, rearing experience or age enhanced prosociality in male, but not in female helpers. These findings are consistent with the more ambivalent role of female helpers in infant rearing. Adding data from 5 cotton-top and 5 lion tamarins strengthened this pattern. The same factor which explains variation in prosociality and tolerance across primate species, i.e. allomaternal care, is therefore also linked to variation within common marmosets and presumably callitrichid monkeys in general.
Hm-MyD88 and Hm-SARM: Two key regulators of the neuroimmune system and neural repair in the medicinal leech
Authors: Rodet F. , Tasiemski A. , Boidin-Wichlacz C. , Van Camp C. , Vuillaume C. , Slomianny C. , Salzet M.
Published: April 2015

Unlike mammals, the CNS of the medicinal leech can regenerate damaged neurites, thus restoring neural functions after lesion. We previously demonstrated that the injured leech nerve cord is able to mount an immune response promoting the regenerative processes. Indeed neurons and microglia express sensing receptors like Hm-TLR1, a leech TLR ortholog, associated with chemokine release in response to a septic challenge or lesion. To gain insights into the TLR signaling pathways involved during these neuroimmune responses, members of the MyD88 family were investigated. In the present study, we report the characterization of Hm-MyD88 and Hm-SARM. The expression of their encoding gene was strongly regulated in leech CNS not only upon immune challenge but also during CNS repair, suggesting their involvement in both processes. This work also showed for the first time that differentiated neurons of the CNS could respond to LPS through a MyD88-dependent signalling pathway, while in mammals, studies describing the direct effect of LPS on neurons and the outcomes of such treatment are scarce and controversial. In the present study, we established that this PAMP induced the relocalization of Hm-MyD88 in isolated neurons.
Analytical study to evaluate the origin and severity of damage caused by salt weathering in a historical Palace House: the attack of infiltration water
Authors: Gómez-Laserna Olivia , Prieto-Taboada Nagore , Morillas Héctor , Arrizabalaga Iker , Olazabal María Ángeles , Arana Gorka , Madariaga Juan Manuel
Published: April 2015

The attack of acid infiltration water on a historical building was thoroughly studied by a combination of ion chromatography, chemometric and thermodynamic chemical modelling.
A fast and simple method to perform cyanide detection using ATP stabilized gold nanoparticles combined with the Cu(DDTC)2 complex
Authors: González-Castro Alba , Peña-Vázquez Elena , Bermejo-Barrera Pilar
Published: April 2015

A method has been developed for the determination of cyanide using gold nanoparticles stabilized with adenosine triphosphate (ATP), and in the presence of the Cu(DDTC)2 complex.
Characterization of Znq+–imidazole (q = 0, 1, 2) organometallic complexes: DFT methods vs. standard and explicitly correlated post-Hartree–Fock methods
Authors: Boussouf K. , Boulmene R. , Prakash M. , Komiha N. , Taleb M. , Mogren Al-Mogren M. , Hochlaf M.
Published: April 2015

Benchmarking DFts for the characterization of the Znq+–imidazole (q= 0, 1, 2) complexes.
Non-volatile resistive memory devices based on solution-processed ultrathin two-dimensional nanomaterials
Authors: Tan Chaoliang , Liu Zhengdong , Huang Wei , Zhang Hua
Published: April 2015

This tutorial review summarizes the recent progress in the rational design and preparation of solution-processed ultrathin 2D nanomaterials for non-volatile resistive memory devices.
Transforming metal–organic frameworks into functional materials
Authors: Mendes Ricardo F. , Almeida Paz Filipe A.
Published: April 2015

Transformation of metal–organic frameworks as a way to improve properties and design better materials is reported.
N-doped, S-doped TiO2nanocatalysts: synthesis, characterization and photocatalytic activity in the presence of sunlight
Authors: Ramacharyulu P. V. R. K. , Nimbalkar Dipak Bapurao , Kumar J. Praveen , Prasad G. K. , Ke Shyue-Chu
Published: April 2015

N doped and S doped nano TiO2catalysts were synthesized by a sol–gel process followed by hydrothermal treatment at low temperature and tested for catalytic activity by natural sunlight photocatalytic degradation of a toxic chemical warfare agent.
Anisotropic gold nanoparticles for the highly sensitive colorimetric detection of glucose in human urine
Authors: Chaudhary Abhishek , Gupta Abhishek , Nandi Chayan Kanti
Published: April 2015

PEDOT:PSS modified anisotropic gold nanoparticles (GNP) for the colorimetric detection of glucose in urine.
Construction of a cancer-targeted nanosystem as a payload of iron complexes to reverse cancer multidrug resistance
Authors: Zeng Lilan , Chen Jingjing , Ji Shengbin , Chan Leung , Zheng Wenjie , Chen Tianfeng
Published: April 2015

This study demonstrates the construction of a cancer-targeted nanosystem as payload of iron complexes to reverse cancer multidrug resistance.
Rapid, selective, and ultrasensitive fluorescence ratiometric detection of sulfide ions using dual-emitting BSA–erbium(iii)-modulated gold–silver bimetallic nanoclusters
Authors: Li Chun-Mei , Ding Shou-Nian
Published: April 2015

Dual-emitting bovine serum albumin–erbium(iii) complex-modulated gold–silver bimetallic nanoclusters (BSA–Er/Au/Ag-NCs) have been synthesized for the first time by a simple one-pot synthesis route.
Activation helix orientation of the estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulations
Authors: Fratev Filip
Published: April 2015

ERα dimer formation reshapes the helix 12 conformational landscape and is a leading factor for the activation helix conformation.
Realization of a p–n junction in a single layer boron-phosphide
Authors: Çakır Deniz , Kecik Deniz , Sahin Hasan , Durgun Engin , Peeters Francois M.
Published: April 2015

First-principles calculations indicate that due to its mechanical stability and promising electronic properties, boron-phosphide monolayer would be a promising candidate for application in a p–n junction.
Visible-light photocatalysis in Cu2Se nanowires with exposed {111} facets and charge separation between (111) and (1̄1̄1̄) polar surfaces
Authors: Liu Bin , Ning Lichao , Zhao Hua , Zhang Congjie , Yang Heqing , Liu Shengzhong (Frank)
Published: April 2015

Cu2Se {111} facets were found to be reactive facets, and a charge separation model between polar {111} surfaces has been proposed.
Atomistic modeling to optimize composition and characterize structure of Ni–Zr–Mo metallic glasses
Authors: Yang M. H. , Li S. N. , Li Y. , Li J. H. , Liu B. X.
Published: April 2015

An interatomic potential was constructed for the Ni–Zr–Mo ternary metal system with the newly proposed long-range empirical formulism, which has been verified to be applicable for fcc, hcp and bcc transition metals and their alloys.
A microfluidic platform for quantitative measurements of effective protein charges and single ion binding in solution
Authors: Herling Therese W. , Arosio Paolo , Müller Thomas , Linse Sara , Knowles Tuomas P. J.
Published: April 2015

Microfluidic electrophoresis enables the comparison of dry sequence and solvated protein charges, and the detection of protein–ion binding.
Activation of weak IR fundamentals of two species of astrochemical interest in the Td point group – the importance of amorphous ices
Authors: Hudson R. L. , Gerakines P. A. , Loeffler M. J.
Published: April 2015

Infrared spectra are reported showing the nominally-forbidden ν1 and ν2 fundamentals of amorphous CH4, a solid of considerable astrochemical interest.
High-resolution probing heparan sulfate–antithrombin interaction on a single endothelial cell surface: single-molecule AFM studies
Authors: Guo Cunlan , Fan Xian , Qiu Hong , Xiao Wenyuan , Wang Lianchun , Xu Bingqian
Published: April 2015

Using an antithrombin functionalized AFM probe, the specific interactions between antithrombin and heparan sulfate on endothelial cell surface were determined, revealing previously unexpected diverse binding sites as well as critical roles ofN-, 2-O- and 6-O-sulfation in the interactions.
Detecting temperature fluctuations at equilibrium
Authors: Dixit Purushottam D.
Published: April 2015

Equilibrium and dynamical properties of small systems are captured accurately when their temperature is allowed to vary.
Single-step preparation of two-dimensionally organized gold particles via ionic liquid/metal sputter deposition
Authors: Sugioka Daisuke , Kameyama Tatsuya , Kuwabata Susumu , Torimoto Tsukasa
Published: April 2015

Sputter deposition of Au onto an ionic liquid with a hydroxyl-functionalized cation produces a uniform monoparticle film on the liquid surface. The size of nanoparticles is controlled by the sputtering conditions.
Towards multielectron photocatalysis: a porphyrin array for lateral hole transfer and capture on a metal oxide surface
Authors: Brennan Bradley J. , Durrell Alec C. , Koepf Matthieu , Crabtree Robert H. , Brudvig Gary W.
Published: April 2015

“An artificial photosynthetic model system is reported consisting of a porphyrin monolayer on a SnO2 surface that enables oxidizing equivalents to be efficiently delivered to a thermodynamic trap via lateral hole transfer.”
An iron(ii) spin-crossover metallacycle from a back-to-back bis-[dipyrazolylpyridine]
Authors: Kershaw Cook Laurence J. , Fisher Julie , Harding Lindsay P. , Halcrow Malcolm A.
Published: April 2015

Iron(ii) and zinc(ii) complexes of bis[2,6-di(pyrazol-1-yl)pyrid-4-yl]disulfide assemble into tetranuclear metallacycles according to ES-MS, DOSY NMR and conductivity data. The iron complex exhibits a thermal spin-state equilibrium in solution, which the iron centres appear to undergo independently of each other.
Efficient and durable oxygen reduction and evolution of a hydrothermally synthesized La(Co0.55Mn0.45)0.99O3−δ nanorod/graphene hybrid in alkaline media
Authors: Ge Xiaoming , Goh F. W. Thomas , Li Bing , Hor T. S. Andy , Zhang Jie , Xiao Peng , Wang Xin , Zong Yun , Liu Zhaolin
Published: April 2015

A hybrid catalyst consisting of hydrothermally synthesized perovskite La(Co0.55Mn0.45)0.99O3−δ (LCMO) and NrGO shows salient performance for both ORR and OER.
A structure activity-relationship study of the bacterial signal molecule HHQ reveals swarming motility inhibition in Bacillus atrophaeus
Authors: Reen F. Jerry , Shanahan Rachel , Cano Rafael , O'Gara Fergal , McGlacken Gerard P.
Published: April 2015

Swarming motility inhibition inBacillus atrophaeus.
Rhodium-catalyzed denitrogenative thioacetalization of N-sulfonyl-1,2,3-triazoles with disulfides: an entry to diverse transformation of terminal alkynes
Authors: Zhang Hao , Wang Hui , Yang Haijun , Fu Hua
Published: April 2015

An efficient and useful rhodium-catalyzed denitrogenative thioacetalization of N-sulfonyl-1,2,3-triazoles has been developed for the first time and the corresponding hydrolytic and reductive products with thioacetals were obtained in good to excellent yields.
Palladium-catalyzed asymmetric allylic amination of racemic butadiene monoxide with isatin derivatives
Authors: Li Gen , Feng Xiangqing , Du Haifeng
Published: April 2015

Pd-catalyzed asymmetric aminations of butadiene monoxide with isatin derivatives using P/alkene ligands gave high yields, ees and regioselectivity ratios.
Ruthenium-catalyzed alkoxycarbonylation of alkenes using carbon monoxide
Authors: Wu Lipeng , Liu Qiang , Jackstell Ralf , Beller Matthias
Published: April 2015

The first ruthenium-catalyzed alkoxycarbonylation of alkenes with alcohols using carbon monoxide as carbonyl source is realized.
CFD simulations on the effect of catalysts on the hydrodeoxygenation of bio-oil
Authors: Gollakota Anjani R. K. , Subramanyam Malladi D. , Kishore Nanda , Gu Sai
Published: April 2015

The effects of three catalysts on bio-oil upgradation using hydrodeoxygenation over a range of WHSVs, temperatures and pressures are numerically investigated using a CFD approach.
Metal fluoride promoted catalytic hydrogenation of aromatic nitro compounds over RANEY® Ni
Authors: Liu Xia , Ma Xuanxuan , Liu Sujing , Liu Ying , Xia Chuanhai
Published: April 2015

The effect of metal fluorides on hydrogenation of p-CNB over RANEY® Ni.
Mediator-free total cholesterol estimation using a bi-enzyme functionalized nanostructured gold electrode
Authors: Sharma Rachna , Sinha R. K. , Agrawal Ved Varun
Published: April 2015

A one-step electrochemical route for the synthesis, functionalization and deposition of Au nanostructures and for the bi-enzyme functionalization of a Au electrode has been proposed.
Binding site-driven sensing properties of a quinazoline derivative with metal cations
Authors: Liu Yang , Wang Dan , Zheng Xiang-Jun , Jin Lin-Pei
Published: April 2015

A quinazoline derivative showed high sensitivity and selectivity for Al3+, Cr3+ and Fe3+ ions in methanol solution.
Highly stable oil-in-water emulsions with a gemini amphiphilic pseudopeptide
Authors: Lotfallah Ahmed H. , Burguete M. Isabel , Alfonso Ignacio , Luis Santiago V.
Published: April 2015

A gemini amphiphilic pseudopeptide promotes the spontaneous formation of an oil-in-water emulsion with a high thermal, mechanical and acid-medium stability.
Ligand-free Cu-catalyzed odorless synthesis of unsymmetrical sulfides through cross-coupling reaction of aryl/benzyl/alkyl halides with an aryl boronic acid/S8 system as a thiolating agent in PEG
Authors: Rostami Abed , Rostami Amin , Ghaderi Arash , Zolfigol Mohammad Ali
Published: April 2015

Efficient one-pot, one-step synthesis of unsymmetrical sulfides has been reported under mild reaction conditions with good yields in green solvent.
A D–π–A–π–A type dye for highly efficient dye-sensitized solar cells
Authors: Du Chao-Feng , Jiang Lei , Sun Lei , Huang Nian-Yu , Deng Wei-Qiao
Published: April 2015

We proposed and synthesized a novel D–π–A–π–A type dye (C321) and demonstrated its application in dye-sensitized solar cells.
Investigation of antifouling universality of polyvinyl formal (PVF) membranes utilizing atomic force microscope (AFM) force curves
Authors: Liu Yunqiang , Xu Linyan , Song Yunpeng , Fu Xing , Zou Jing , Hu Xiaotang , Jiang Zhongyi , Zhao Xueting
Published: April 2015

Adhesion force between proteins and PVF/F127 membranes with different ratios are measured by AFM force curves with well calibrated cantilevers.
Differential dependencies on [Ca2+] and temperature of the monolayer spontaneous curvatures of DOPE, DOPA and cardiolipin: effects of modulating the strength of the inter-headgroup repulsion
Authors: Chen Y.-F. , Tsang K.-Y. , Chang W.-F. , Fan Z.-A.
Published: April 2015

The measurements of spontaneous curvature for phospholipids differing in the headgroup charge density quantitatively and mechanistically reveal the importance of inter-headgroup repulsion to their phase behavior and cellular functions.
Inhibition of the flavonoid extract from silkworm cocoons on DMBA/UVB-induced skin damage and tumor promotion in BALB/c mice
Authors: Zhao Jin-Ge , Zhang Yu-Qing
Published: April 2015

Exposure of the skin to ultraviolet B radiation causes oxidative stress that results in sunburn, photoaging, and skin cancer.
Proteomic approaches to identify substrates of the three Deg/HtrA proteases of the cyanobacteriumSynechocystissp. PCC 6803
Authors: Tam Lam X. , Aigner Harald , Timmerman Evy , Gevaert Kris , Funk Christiane
Published: April 2015

The family of Deg/HtrA proteases plays an important role in quality control of cellular proteins in a wide range of organisms. In the genome of the cyanobacterium Synechocystis sp. PCC 6803, a model organism for photosynthetic research and renewable energy products, three Deg proteases are encoded, termed HhoA, HhoB and HtrA. In the present study, we compared wild-type (WT) Synechocystis cells with the single insertion mutants ΔhhoA, ΔhhoB and ΔhtrA. Protein expression of the remaining Deg/HtrA proteases was strongly affected in the single insertion mutants. Detailed proteomic studies using DIGE (difference gel electrophoresis) and N-terminal COFRADIC (N-terminal combined fractional diagonal chromatography) revealed that inactivation of a single Deg protease has similar impact on the proteomes of the three mutants; differences to WT were observed in enzymes involved in the major metabolic pathways. Changes in the amount of phosphate permease system Pst-1 were observed only in the insertion mutant ΔhhoB. N-terminal COFRADIC analyses on cell lysates of ΔhhoB confirmed changed amounts of many cell envelope proteins, including the phosphate permease systems, compared with WT. In vitro COFRADIC studies were performed to identify the specificity profiles of the recombinant proteases rHhoA, rHhoB or rHtrA added to the Synechocystis WT proteome. The combined in vivo and in vitro N-terminal COFRADIC datasets propose RbcS as a natural substrate for HhoA, PsbO for HhoB and HtrA and Pbp8 for HtrA. We therefore suggest that each Synechocystis Deg protease protects the cell through different, but connected mechanisms.
Site preference and compensation behavior in Co(Cr, Mn)2O4 system
Authors: Zhang H. G. , Wang Z. , Liu E. K. , Wang W. H. , Yue M. , Wu G. H.
Published: April 2015

Site preference of doped Mn ions in CoCr2−xMnxO4 (x = 0–2) series has been derived separately from structure and magnetic measurement. It shows that parts of the doped Mn ions occupy the A (Co) sites when x < 0.5. And then, it takes the two B (Cr) sites in turn before and after x = 1.3. This site preference behavior results in a role conversion of the magnetic contributors and, thus, leads to the composition dependent magnetic compensation. Temperature induced compensation and negative magnetization have also been found in several samples, which is attributed to the large energy barrier between the ferromagnetic and antiferromagnetic spin arrangement. A structure transition from cubic to tetragonal symmetry has been detected.
A comparative study of the Au + H2, Au+ + H2, and Au− + H2 systems: Potential energy surfaces and dynamics of reactive collisions
Authors: Dorta-Urra Anaís , Zanchet Alexandre , Roncero Octavio , Aguado Alfredo
Published: April 2015

In order to study the Au− + H2 collision, a new global potential energy surface (PES) describing the ground electronic state of AuH2− system is developed and compared with the PESs of the neutral [Zanchet et al., J. Chem. Phys. 132, 034301 (2010)] and cationic systems [Anaís et al., J. Chem. Phys. 135, 091102 (2011)]. We found that Au− − H2 presents a H-Au-H insertion minimum attributed to the stabilization of the LUMO 3b2 orbital, which can be considered as the preamble of the chemisorption well appearing in larger gold clusters. While the LUMO orbital is stabilized, the HOMO 6a1 is destabilized, creating a barrier at the geometry where the energy orbitals’ curves are crossing. In the anion, this HOMO is doubly occupied, while in the neutral system is half-filled and completely empty in the cation, explaining the gradual disappearance of the well and the barrier as the number of electrons decreases. The cation presents a well in the entrance channel partially explained by electrostatic interactions. The three systems’ reactions are highly endothermic, by 1.66, 2.79, and 3.23 eV for AuH, AuH+, and AuH− products, respectively. The reaction dynamics is studied using quasi-classical trajectory method for the three systems. The one corresponding to the anionic system is new in this work. Collision energies between 1.00 and 8.00 eV, measured for the cation, are in good agreement with the simulated cross section for the AuH+. It was also found that the total fragmentation, in three atoms, competes becoming dominant at sufficiently high energy. Here, we study the competition between the two different reaction pathways for the anionic, cationic, and neutral species, explaining the differences using a simple model based on the topology of the potential energy surfaces.
Integrable semi-discretization of a multi-component short pulse equation
Authors: Feng Bao-Feng , Maruno Ken-ichi , Ohta Yasuhiro
Published: April 2015

In the present paper, we mainly study the integrable semi-discretization of a multi-component short pulse equation. First, we briefly review the bilinear equations for a multi-component short pulse equation proposed by Matsuno [J. Math. Phys. 52, 123702 (2011)] and reaffirm its N-soliton solution in terms of pfaffians. Then by using a Bäcklund transformation of the bilinear equations and defining a discrete hodograph (reciprocal) transformation, an integrable semi-discrete multi-component short pulse equation is constructed. Meanwhile, its N-soliton solution in terms of pfaffians is also proved.
Rheological characterization of a magnetorheological ferrofluid using iron nitride nanoparticles
Authors: Armijo Leisha M. , Ahuré-Powell Louise A. , Wereley Norman M.
Published: April 2015

Magnetorheology of a magnetorheological ferrofluid (MRFF) was investigated to study the role of a ferromagnetic nanoparticle (NP) additive in magnetorheological fluids (MRFs). Iron nitride (Fe16N2) NPs, nominally within the diameter range of ∼16–45 nm (spherical NPs) and ∼30–66 nm (cubic NPs), were coated with carboxy-polyethylene glycol (carboxy-PEG) and dispersed in silicone oil in order to produce a magnetic carrier fluid or ferrofluid for two solids loadings: 2 vol. % and 5 vol. %. Conventional spherical carbonyl iron (CI) particles, varying in diameter from 6 to 10 μm, were suspended in the ferrofluid at 25 vol. % solids loading. Rheological properties of the MRFF synthesized with the carboxy-PEG-based ferromagnetic carrier fluid were compared to the MRF synthesized with silicone oil to determine how ferrofluid can influence dynamic viscosity and yield stress. Rheological measurements of both MRF and MRFF samples were carried out using a Paar Physica 300 rheometer to estimate the field-off viscosity and to measure flow curves (i.e., shear stress vs. shear rate) as a function of magnetic field. A Bingham-plastic model was used to characterize the flow curves, and results show that there is an increase in the dynamic viscosity of the MRFF over the MRF. The ferromagnetic carrier fluid greatly increases yield stress as only 2 vol. % of added carboxy-PEG NPs improves the yield stress performance by almost 5%. A second MRFF sample synthesized with 5 vol. % of added carboxy-PEG NPs contained in the ferrofluid significantly enhanced the yield stress performance by 13% over the MRF at the same CI solids loading (25 vol. %).
Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study
Authors: Steinkasserer Lukas Eugen Marsoner , Gaston Nicola , Paulus Beate
Published: April 2015

Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.
Influence of ligands on the electronic and magnetic properties of Fe porphyrin in gas phase and on Cu(001)
Authors: Brena Barbara , Herper Heike C.
Published: April 2015

A study of the adsorption of different axial ligands on Fe porphyrin (FeP), both isolated and adsorbed on Cu(001), was performed by means of Density Functional Theory. The electronic and magnetic properties of the adsorbed FeP resulted to be strongly influenced by the axial ligands considered, Cl and O. Cl induces an enhancement of the overall molecular magnetic moment of 3.0 μB while O or O2 leave the spin state of the molecule unchanged. The influence of the Cl in the electronic states was moreover studied by means of theoretical NEXAFS N K-edge, where the spectra of isolated FeP and FeP with Cl ligand were calculated. The adsorption of the FeP molecules on Cu(001) leads in case of Cl to a further increase of the magnetic moment due to strong deformation of the Fe-N bond.
Atomic and molecular oxygen adsorbed on (111) transition metal surfaces: Cu and Ni
Authors: López-Moreno S. , Romero A. H.
Published: April 2015

Density functional theory is used to investigate the reaction of oxygen with clean copper and nickel [111]-surfaces. We study several alternative adsorption sites for atomic and molecular oxygen on both surfaces. The minimal energy geometries and adsorption energies are in good agreement with previous theoretical studies and experimental data. From all considered adsorption sites, we found a new O2 molecular precursor with two possible dissociation paths on the Cu(111) surface. Cross barrier energies for the molecular oxygen dissociation have been calculated by using the climbing image nudge elastic band method, and direct comparison with experimental results is performed. Finally, the structural changes and adsorption energies of oxygen adsorbed on surface when there is a vacancy nearby the adsorption site are also considered.
Spin-modified catalysis
Authors: Choudhary R. , Manchanda P. , Enders A. , Balamurugan B. , Kashyap A. , Sellmyer D. J. , Sykes E. C. H. , Skomski R.
Published: April 2015

First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L10-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic alloying strongly affects the catalytic performance, because it leads to shifts in the local densities of states and to additional peaks due to magnetic-moment formation. The peak shift persists in nanoparticles but is surface-site specific and therefore depends on cluster size. Our research indicates that small modifications in stoichiometry and cluster size are a useful tool in the search for new catalysts.
Performance of improved magnetostrictive vibrational power generator, simple and high power output for practical applications
Authors: Ueno Toshiyuki
Published: April 2015

Vibration based power generation technology is utilized effectively in various fields. Author has invented novel vibrational power generation device using magnetostrictive material. The device is based on parallel beam structure consisting of a rod of iron-gallium alloy wound with coil and yoke accompanied with permanent magnet. When bending force is applied on the tip of the device, the magnetization inside the rod varies with induced stress due to the inverse magnetostrictive effect. In vibration, the time variation of the magnetization generates voltage on the wound coil. The magnetostrictive type is advantageous over conventional such using piezoelectric or moving magnet types in high efficiency and high robustness, and low electrical impedance. Here, author has established device configuration, simple, rigid, and high power output endurable for practical applications. In addition, the improved device is lower cost using less volume of Fe-Ga and permanent magnet compared to our conventional, and its assembly by soldering is easy and fast suitable for mass production. Average power of 3 mW/cm3 under resonant vibration of 212 Hz and 1.2 G was obtained in miniature prototype using Fe-Ga rod of 2 × 0.5× 7 mm3. Furthermore, the damping effect was observed, which demonstrates high energy conversion of the generator.
Jump rates for surface diffusion of large molecules from first principles
Authors: Shea Patrick , Kreuzer Hans Jürgen
Published: April 2015

We apply a recently developed stochastic model for the surface diffusion of large molecules to calculate jump rates for 9,10-dithioanthracene on a Cu(111) surface. The necessary input parameters for the stochastic model are calculated from first principles using density functional theory (DFT). We find that the inclusion of van der Waals corrections to the DFT energies is critical to obtain good agreement with experimental results for the adsorption geometry and energy barrier for diffusion. The predictions for jump rates in our model are in excellent agreement with measured values and show a marked improvement over transition state theory (TST). We find that the jump rate prefactor is reduced by an order of magnitude from the TST estimate due to frictional damping resulting from energy exchange with surface phonons, as well as a rotational mode of the diffusing molecule.
High noise suppression using magnetically isotropic (CoFe-AlN)/(AlN) multilayer films
Authors: Kijima Hanae , Ohnuma Shigehiro , Masumoto Hiroshi , Shimada Yutaka , Endo Yasushi , Yamaguchi Masahiro
Published: April 2015

Magnetically isotropic (CoFe-AlN)n/(AlN)n+1 multilayer films, in which the number of CoFe-AlN magnetic layers n ranged from 1 to 27, were prepared by radio frequency sputtering to achieve noise suppression at gigahertz frequencies. The soft CoFe-AlN magnetic layers consisted of nanometer-sized CoFe ferromagnetic grains embedded in an insulating AlN amorphous matrix, while the insulating AlN layers comprised AlN columnar crystals. All films showed a similar frequency dependence of permeability and ferromagnetic resonance of 1.7 GHz. Noise suppression was evaluated using a microstrip line as a noise source by determining the in-line conductive loss and the near-field intensity picked up by magnetic field detective probes. High noise suppression effects were observed in every direction in the film plane. Maximum noise suppression values amounted to 60% for the in-line conductive loss and −20 dB for the magnetic near-field intensity at around 1.7 GHz in the 27-layer film. These high-frequency noise suppression levels may be attributed to eddy current losses and ferromagnetic resonance.
Fluorine-ion-beam modification of magnetic properties of thin GaMnAs films
Authors: Mello S. L. A. , Sant'Anna M. M. , Codeço C. F. S. , Dong S. N. , Yoo T. , Liu X. , Furdyna J. K.
Published: April 2015

Magnetic and electrical transport properties of fluorine-ion-beam irradiated GaMnAs films were studied as a function of ion fluence and energy of impinging ions. The different nature of defects created by ions of low- and high-energies is explored in this work by means of transport and magnetization measurements. Our results show that the saturation magnetization of the irradiated samples is suppressed as the ion fluence is increased. Interestingly, however, the same effect is not observed in the case of critical temperature, which remains nearly the same for irradiated and non-irradiated samples measured by superconducting quantum interference device. Magnetotransport measurements appear to provide more reliable results regarding the critical temperature, since they are consistent with the ion-irradiation-induced disorder in the GaMnAs film, quantified here as the increase of the resistivity. We discuss this behavior based on the inhomogeneity of damages caused by the irradiation process.
A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions
Authors: Hollman David S. , Schaefer Henry F. , Valeev Edward F.
Published: April 2015

A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance decay. Although it is not a rigorous upper bound, the maximum degree of underestimation can be controlled by two adjustable parameters. We also give numerical evidence of the excellent tightness of the estimator. The use of the estimator will lead to increased efficiency in reduced-scaling one- and many-body electronic structure theories.
φ-imaginary Verma modules and their generalizations for the toroidal Lie algebras
Authors: Xu Chengkang , Tan Shaobin , Wang Qing
Published: April 2015

In this paper, we first construct a class of weight modules, called φ-imaginary Verma modules, for the toroidal Lie algebras. Then a criterion for the irreducibility of the φ-imaginary Verma modules is obtained and the irreducible quotients for the reducible ones are studied. Furthermore, we construct a more general class of ℤn-graded modules for the toroidal Lie algebras and we discuss their irreducibility. This class of modules includes the φ-imaginary Verma modules as special examples.