bluuebunny/crossref_metadata_2025 huggingface dataset:
Social stress in early adolescents' daily lives: Associations with affect and loneliness
Authors: van Roekel Eeske , Ha Thao , Verhagen Maaike , Kuntsche Emmanuel , Scholte Ron H.J. , Engels Rutger C.M.E.
Published: November 2015

Adolescence is characterized by increased social stress due to changes in interpersonal relationships, but little is known about daily experiences of social stress. The aim of the present study was to examine daily life predictors of increases in social stress, how these increases affected adolescents' mood, and whether loneliness moderated these relations. The Experience Sampling Method was used to measure positive and negative affect and increases in social stress in 278 early adolescents from the Netherlands. Results showed that adolescents were most likely to experience increases in social stress when they were with classmates, during week days, and in the morning. Lonely adolescents showed higher increases in social stress and responded more negatively to increases in social stress, compared to non‐lonely adolescents.
Calibrating the pollen signal in modern rodent middens from northern Chile to improve the interpretation of the late Quaternary midden record
Authors: de Porras María Eugenia , Maldonado Antonio , Zamora-Allendes Andrés , Latorre Claudio
Published: November 2015

The use of rodent middens from northern Chile as paleoecological archives has at times been questioned due to concerns about their biogenic origin and the degree to which their record represents vegetation composition rather than rodent habits. To address such concerns, we carried out a modern calibration study to assess the representation of vegetation by pollen records from rodent middens. We compared vegetation censuses with soil-surface and midden (matrix and feces) pollen samples from sites between 21° and 28°S. The results show that (1) the pollen signal from the midden matrix provides a more realistic reflection of local vegetation than soil-surface samples due to the pollen-deposition processes that occur in middens; and (2) in contrast to feces pollen assemblages, which feature some biases, rodent dietary habits do not seem to influence midden matrix pollen assemblages, probably because midden agents are dietary generalists. Our finding that modern pollen data from rodent middens reflect vegetation patterns confirms the reliability of midden pollen records as paleoecological archives in northern Chile.
Centennial- to millennial-scale change of Holocene shallow marine environments recorded in ostracode fauna, northeast Japan
Authors: Irizuki Toshiaki , Kobe Miki , Ohkushi Ken’ichi , Kawahata Hodaka , Kimoto Katsunori
Published: November 2015

Using the record of shallow-marine ostracode fauna and sediment grain size data from an 865-cm-long piston core obtained from Mutsu Bay, northeast Japan, paleoceanographic changes of the bay were determined at high resolution for the early to middle Holocene. Changes in the relative frequencies of several species showed periodicities of 1300–1800 years similar to Bond cycles. At around 10,300 cal yr BP and again, at 9500–9300 cal yr BP, cold water strongly influenced the bay owing to cooling events. Since at least 10,200 cal yr BP the Tsugaru Warm Current influenced the surface waters, and since ca. 7400 cal yr BP, also the bottom waters of the bay. Since ca. 8400 cal yr BP the water depth rapidly increased and peaked at 7000–5900 cal yr BP due to global sea-level rise. Subsequently, a drop of water temperature and sea level in the bay at 5900 and around 4000 cal yr BP influenced the composition of the ostracode assemblages. These millennial-scale oscillations in relative sea level and bay temperature during the Holocene can be correlated to paleoclimate records elsewhere.
Existence, stability and formation of baroclinic tripoles in quasi-geostrophic flows
Authors: Reinaud Jean N. , Carton Xavier
Published: November 2015

Hetons are baroclinic vortices able to transport tracers or species, which have been observed at sea. This paper studies the offset collision of two identical hetons, often resulting in the formation of a baroclinic tripole, in a continuously stratified quasi-geostrophic model. This process is of interest since it (temporarily or definitely) stops the transport of tracers contained in the hetons. First, the structure, stationarity and nonlinear stability of baroclinic tripoles composed of an upper core and two lower (symmetric) satellites are studied analytically for point vortices and numerically for finite-area vortices. The condition for stationarity of the point vortices is obtained and it is proven that the baroclinic point tripoles are neutral. Finite-volume stationary tripoles exist with marginal states having very elongated (figure-of-eight shaped) upper cores. In the case of vertically distant upper and lower cores, the latter can nearly join near the centre of the plane. These steady states are compared with their two-layer counterparts. Then, the nonlinear evolution of the steady states shows when they are often neutral (showing an oscillatory evolution); when they are unstable, they can either split into two hetons (by breaking of the upper core) or form a single heton (by merger of the lower satellites). These evolutions reflect the linearly unstable modes which can grow on the vorticity poles. Very tall tripoles can break up vertically due to the vertical shear mutually induced by the poles. Finally, the formation of such baroclinic tripoles from the offset collision of two identical hetons is investigated numerically. This formation occurs for hetons offset by less than the internal separation between their poles. The velocity shear during the interaction can lead to substantial filamentation by the upper core, thus forming small upper satellites, vertically aligned with the lower ones. Finally, in the case of close and flat poles, this shear (or the baroclinic instability of the tripole) can be strong enough that the formed baroclinic tripole is short-lived and that hetons eventually emerge from the collision and drift away.
Infection levels and seasonality of monogeneans in the largemouth bassMicropterus salmoides(Perciformes: Centrarchidae) from Nuevo León, Mexico
Authors: Galaviz-Silva L. , Iruegas-Buentello F.J. , Escobar-González B. , Molina-Garza Z.J.
Published: November 2015

Largemouth bass,Micropterus salmoides, is a native fish species with special importance for sport fishing competitions in Nuevo León, Mexico. However, no study has investigated the parasitic fauna ofM. salmoides, and no reports are available on monogenean parasites in this fish species. Therefore, we described the monogenean parasites ofM. salmoidesand the effects of season and fish condition factor in five reservoirs: La Boca (LB), El Cuchillo–Solidaridad (CS), Sombreretillo (S), Laguna Salinillas (LS) and Cerro Prieto (CP). The monogeneans infectingM. salmoideswereClavunculus unguisandAcolpenteron ureteroecetes(collected in all localities), as well asSyncleithrium fusiformis,Haplocleidus furcatus,Clavunculus bifurcatusandUrocleidus principalis(CS).Clavunculus unguishad the highest prevalence in fish from all reservoirs. The abundance of monogeneans was generally greater in late spring to autumn than in winter. Although season was not correlated with abundance (rs= 0.0934,P<  0.0154), the months of highest temperature (from May to September) were positively correlated with parasite abundance. A significant association was observed between fish condition factor and the presence of monogeneans (P<  0.05), except forA. ureteroecetes. Our findings include five new geographic records forC. unguis,S. fusiformis,H. furcatusandC. bifurcatus.
Effects of livelihood transformation on older persons in the Nordic Arctic: a gender-based analysis
Authors: Begum Shahnaj
Published: November 2015

This paper addresses the transformation that has occurred in livelihoods in the Nordic Arctic, showing how it affects gender equality among the region's older people. The region's population includes the Sámi, an indigenous people, who have traditionally relied for their livelihood on activities such as reindeer herding, making handicrafts, farming, fishing, hunting, trapping and gathering. In recent years these have faced enormous challenges because of the rapid transformation of the region in the wake of climate change and globalisation. Overall, these and other processes have precipitated socio-economic, cultural, environmental and infrastructural changes that are transforming the local economies and severely impacting older people in particular. The main research question examined in this article is whether gender inequality has arisen among older people because of the ongoing transformation of livelihoods. To this end, the paper provides an empirical analysis based on experiences gathered from field studies conducted by the author in Finnish and Swedish Lapland. The research also presents the experiences of older persons in light of the standard set by General Recommendation 27 of the Committee on the Elimination of Discrimination against Women, which oversees the United Nations Convention on the Elimination of All Forms of Discrimination Against Women. The Recommendation sets out the right of older women to equality and non-discrimination. The findings of the present research contribute to filling a gap in the literature on the topic.
EARLY EVALUATION OF NEW HEALTH TECHNOLOGIES: THE CASE FOR PREMARKET STUDIES THAT HARMONIZE REGULATORY AND COVERAGE PERSPECTIVES
Authors: Levin Leslie
Published: November 2015

With an increasing awareness that active engagement between policy decision makers, HTA agencies, regulators and payers with industry in the premarket space is needed, a disruptive comprehensive approach is described which moves the evidentiary process exclusively into this space. Single harmonized studies pre-market to address regulatory and coverage needs and expectations are more likely to be efficient and less costly and position evidence to drive rather than test innovation. An example of such a process through the MaRS EXCITE program in Ontario, Canada, now undergoing proof of concept, is briefly discussed. Other examples of dialogue between decision makers and industry pre-market are provided though these are less robust than a comprehensive evidentiary approach.
Crystal structure of salmeterol xinafoate form I (Serevent®Diskus®), (C25H37NO4)(C11H8O3)
Authors: Kaduk James A. , Zhong Kai , Gindhart Amy M. , Blanton Thomas N.
Published: November 2015

The crystal structure of salmeterol xinafoate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Salmeterol xinafoate crystallizes in space group P−1 (#2) with a = 9.173 89(13), b = 9.483 79(14), c = 21.3666(4) Å, α = 82.2646(13), β = 85.2531(12), γ = 62.1565(11)°, V = 1628.37(5) Å3, and Z = 2. Key to the structure solution was linking the two fragments by a Li atom along the expected N–H···O hydrogen bond. The salmeterol cation and xinafoate anion are linked by N–H···O and O–H···O hydrogen bonds, interactions which cause the salmeterol to adjust its conformation. The hydrogen bonds result in complex chains along the b-axis. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1430.
Assessment of the carotid artery intima-media complex through ultrasonography and the relationship with Pathobiological Determinants of Atherosclerosis in Youth
Authors: Ramos Thacira D. A. , Dantas Tatianne M. E. , Simões Mônica O. S. , Carvalho Danielle F. , Medeiros Carla C. M.
Published: November 2015

Objective

To evaluate the presence of carotid thickening and its relationship with the Pathobiological Determinants of Atherosclerosis in Youth score.

Methods

We carried out a cross-sectional study involving 512 brazilian adolescents. Variables such as sex, body mass index, concentrations of non-high-density lipoprotein and high-density lipoprotein cholesterol, blood pressure, blood glucose and glycated haemoglobin A1c levels that make up the score, and carotid thickening through the intima-media complex measured by ultrasound were evaluated. We adopted two cut-off points to evaluate carotid thickening, being considered altered for those higher or equal to the z-score 2+ and ⩾75th percentile. The association was assessed using the χ2 test and univariate and multivariate logistic regression analyses.

Results

High cardiovascular risk was present in 10.2% of the adolescents; carotid thickness was present in 4.3% determined by the z-score 2+ and in 25.0% determined by the 75th percentile. When measured by the z-score, carotid thickening was associated with high systolic blood pressure (p=0.024), high-non-high density lipoprotein cholesterol (p=0.039), and high cardiovascular risk assessed by the score and by the 75th percentile, with body mass index >30 (p=0.005). In the multivariate analysis, high cardiovascular risk was found to be independently associated with the presence of carotid thickness evaluated by the z-score, with risk four times greater (p=0.010) of presenting with this condition compared with individuals with low risk, and this fact was not observed when factors were analysed alone.

Conclusion

The presence of high cardiovascular risk in adolescents assessed by the Pathobiological Determinants of Atherosclerosis in Youth score was associated with marked thickening of the carotid artery in healthy adolescents.
Zirkadiane Rhythmik und chronische Erkrankungen
Authors: Suter Paolo M.
Published: November 2015

Zusammenfassung. Alles in der Natur und im Leben richtet sich nach einer zirkadianen Rhythmik. Der wichtigste Zeitgeber dafür ist der Wechsel von hell/dunkel im Tagesverlauf. Der zirkadiane Rhythmus bestimmt sowohl das Verhalten wie auch viele biochemische Parameter. Eine Störung dieser Rhythmik hat demnach ein hohes pathologisches Potenzial. In diesem Artikel werden Zusammenhänge zwischen zirkadianer Rhythmik, Desynchronisation und chronischen Erkrankungen respektive dem Risiko hierfür diskutiert.
A differential network analysis approach for lineage specifier prediction in stem cell subpopulations
Authors: Okawa Satoshi , Angarica Vladimir Espinosa , Lemischka Ihor , Moore Kateri , del Sol Antonio
Published: November 2015

Background:

Stem cell differentiation is a complex biological process. Cellular heterogeneity, such as the co-existence of different cell subpopulations within a population, partly hampers our understanding of this process. The modern single-cell gene expression technologies, such as single-cell RT-PCR and RNA-seq, have enabled us to elucidate such heterogeneous cell subpopulations. However, the identification of a transcriptional regulatory network (TRN) for each cell subpopulation within a population and genes determining specific cell fates (lineage specifiers) remains a challenge due to the slower development of appropriate computational and experimental workflows. Here, we propose a computational differential network analysis approach for predicting lineage specifiers in binary-fate differentiation events.

Methods:

The proposed method is based on a model that considers each stem cell subpopulation being in a stable state maintained by its specific TRN stability core, and cell differentiation involves changes in these stability cores between parental and daughter cell subpopulations. The method first reconstructs topologically different cell-subpopulation specific TRNs from single-cell gene expression data, literature knowledge and transcription factor (TF)–DNA binding-site prediction. Then, it systematically predicts lineage specifiers by identifying genes in the TRN stability cores in both parental and daughter cell subpopulations.

Results:

Application of this method to different stem cell differentiation systems was able to predict known and putative novel lineage specifiers. These examples include the differentiation of inner cell mass into either primitive endoderm or epiblast, different progenitor cells in the hematopoietic system, and the lung alveolar bipotential progenitor into either alveolar type 1 or alveolar type 2.

Conclusions:

The method is generally applicable to any binary-fate differentiation system, for which single-cell gene expression data are available. Therefore, it should aid in understanding stem cell lineage specification, and in the development of experimental strategies for regenerative medicine.
Introduction to the Elasticity of Rods
Authors: Audoly Basile
Published: November 2015

We introduce the equations governing the equilibrium of slender elastic structures, i.e. quasi-one-dimensional elastic bodies whose extent in one direction is much larger than in the two perpendicular (cross-sectional) directions. This chapter could serve as an introduction to the elasticity of deformable bodies. We start by deriving one-dimensional models governing slender structures in two steps. First, we analyze a discrete truss network in two dimensions, i.e. a collection of linear springs connected by perfect hinges. Then, we take the continuous limit to derive the energy of an elastic rod. Also, we use the calculus of variations to derive the equilibrium equations for an elastica in two dimensions. We then focus on the linear response of the elastica relevant to small applied forces, which is the classical linear beam model. Finally, we extend the elastica model to three dimensions, and illustrate the interplay of the bending and twisting modes with an analysis of helical buckling.
Model Problems Coupling Elastic Boundaries and Viscous Flows
Authors: Stone Howard A. , Duprats Camille
Published: November 2015

The subjects of elasticity and low-Reynolds-number flows intersect whenever viscous laminar flows occur in the presence of soft, deformable boundaries whose shapes are influenced by the flow. Since the flow is changed when the location of the boundary changes, there is feedback between the elastic and viscous flow problems. We have selected a variety of problems involving slender elastic filaments for which analytical calculations are possible. The shape of the filament follows by combining the description of the classical elastica with slender-body theory from low-Reynolds-number hydrodynamics. We consider only the linearized version of the equation for the elastica, and thus we solve a linear differential equation that includes terms representative of the elastic and viscous contributions. Some of the problems admit similarity solutions, and in most cases dimensional analysis is used to identify the important dimensionless parameters. In this way, a reader can find several problems that may be useful as exercises for a fluid mechanics or applied mathematics class or as a motivation for elegant calculations and scaling considerations that can form a bridge to real applications.
Mechanical Instabilities Induced by the Drying of Complex Liquids
Authors: Pauchard Ludovic , Giorgiutti-Dauphiné Frédérique
Published: November 2015

The drying of complex fluids such as polymer solutions and colloidal solutions is a challenging problem in soft matter physics that impacts a wide range of theoretical and applied situations. The drying phenomenon causes transport of nonvolatile components owing to hydrodynamic and diffusive flows. The consequent concentration of nonvolatile components at the interface results in the formation of a porous layer or skin that experiences large stresses, which subsequently result in mechanical instabilities that produce wrinkles or buckling. In addition, mechanical instability can result in the formation of cracks in the film as a consequence of differential shrinkage in a thick layer or adhesion to a substrate. In this chapter, we focus on these two kinds of mechanical instabilities that occur during the drying and consolidation of concentrated systems. Both model experimental systems and mathematical models to quantify measurements obtained during drying are discussed.
Flow in Flexible/Collapsible Tubes
Authors: Heil Matthias , Hazel Andrew L.
Published: November 2015

Many fluid-conveying vessels in the human body are elastic and can undergo significant flow-induced deformations, making physiological fluid mechanics a rich source of large-displacement fluid–structure interaction problems. The aim of this chapter is to demonstrate the effects of wall elasticity on three canonical internal flows that arise in physiological applications. First, we discuss low-Reynolds number flows in the Starling resistor—the elastic-walled equivalent of Hagen–Poiseuille flow—as a generic model for single-phase flows in elastic vessels. This requires coupled solution of the Stokes equations and the equations of large-displacement elasticity. Next, we extend the theoretical framework to incorporate the presence of air–liquid interfaces and study the propagation of an air finger into a fluid-filled, non-axisymmetrically collapsed vessel—the fluid–structure interaction equivalent of the “Bretherton problem”, a model of pulmonary airway (re-)opening. Finally, we examine the effect of wall elasticity on the Rayleigh–Plateau instability and show that fluid–structure interaction facilitates the formation of occluding liquid bridges in liquid-lined elastic vessels—a scenario of relevance to the physiological problem of pulmonary airway closure. Throughout this chapter, we focus on the study of idealised model problems whose relative simplicity allows us to identify the primary physical mechanisms that underlie the observed behaviour.
Biosensors and nanobiosensors for therapeutic drug and response monitoring
Authors: McKeating Kristy S. , Aubé Alexandra , Masson Jean-Francois
Published: November 2015

Review of different biosensors and nanobiosensors increasingly used in therapeutic drug monitoring (TDM) for pharmaceutical drugs with dosage limitations or toxicity issues and for therapeutic response monitoring.
A ‘chromogenic’ and ‘fluorogenic’ bis-Schiff base sensor for rapid detection of hydrazine both in solution and vapour phases
Authors: Ghorai Anupam , Mondal Jahangir , Bhattacharya Sumantra , Patra Goutam Kumar
Published: November 2015

A simple, cost effective Schiff base ligand has been exploited as a fluorescent-colorimetric probe for rapid detection of hydrazine both in liquid and gas phase based on hydrogen bonding recognition. It has good practical applicability in different environmental and biological samples.
Hydrazide functionalized monodispersed silica microspheres: a novel probe with tunable selectivity for a versatile enrichment of phosphopeptides with different numbers of phosphorylation sites in MS analysis
Authors: Xu Linnan , Ma Wen , Shen Sensen , Li Liping , Bai Yu , Liu Huwei
Published: November 2015

Hydrazide functionalized monodispersed silica microspheres (HFMSM) were developed for the enrichment of phosphopeptides for the first time.
Cooperative reaction chemistry derived from a borata-diene framework
Authors: Yu Jiangang , Kehr Gerald , Daniliuc Constantin G. , Erker Gerhard
Published: November 2015

A bifunctional frustrated BH−/B hydridoborate nucleophile/borane Lewis acid pair is prepared starting from a zwitterionic phoshonium borata-diene by a sequence of sequential protonation/hydride attachment, followed by hydroboration with Piers' borane [HB(C6F5)2]. The bifunctional product reduced carbon monoxide.
Near infrared light-responsive and injectable supramolecular hydrogels for on-demand drug delivery
Authors: Wang Xinyu , Wang Changping , Zhang Qiang , Cheng Yiyun
Published: November 2015

A near infrared light-responsive supramolecular hydrogel consisting of α-cyclodextrin and poly(ethylene glycol)-modified dendrimer-encapsulated platinum nanoparticles was developed for on-demand drug delivery.
An S = 12 semiquinoid radical-bridged Mn6wheel complex assembled from an asymmetric redox-active bridging ligand
Authors: Jeon Ie-Rang , David Harris T.
Published: November 2015

The asymmetric redox-active ligand 4,5-bis(pyridine-2-carboxamido)-1,2-catechol (N,OLH4) is synthesized and metalated to afford theS= 12 semiquinoid radical-bridged wheel complex [MnII6(N,OL3−˙)6]6−.
In situ monitoring of catalytic process variations in a single nanowire by dark-field-assisted surface-enhanced Raman spectroscopy
Authors: Shi Xin , Li Hao-Wen , Ying Yi-Lun , Liu Chang , Zhang Li , Long Yi-Tao
Published: November 2015

In this communication, we provide a new method for characterizing the kinetics of a catalytic process on multiple sites of a single nanowire by dark-field-assisted surface-enhanced Raman spectroscopy (DFSERS).
Syntheses and characterization of aryl-substituted pyrogallol[4]arenes and resorcin[4]arenes
Authors: Pfeiffer Constance R. , Feaster Kyle A. , Dalgarno Scott J. , Atwood Jerry L.
Published: November 2015

Thirteen aryl-substituted pyrogallol[4]arene and resorcin[4]arenes structures are synthesized and characterized. The effect of the varying aryl pendent groups on π–π distance, the inward tilt of the pendent –R groups, the twist angle of the pendent –R groups, and the angle between the pendent –R groups is methodically investigated and discussed.
Revealing photofragmentation dynamics through interactions between Rydberg states: REMPI of HI as a case study
Authors: Hróðmarsson Helgi Rafn , Kvaran Ágúst
Published: November 2015

REMPI studies of HI reveal photofragmentation dynamics through interactions between Rydberg states.
Polynuclear platinum phosphanido/phosphinito complexes: formation of P–O and P–O–P bonds through reductive coupling processes
Authors: Ara Irene , Forniés Juan , Ibáñez Susana , Mastrorilli Piero , Todisco Stefano , Gallo Vito
Published: November 2015

Reductive PPh2−/OH− and PPh2O−/PPh2− coupling processes allow the preparation of tri- or hexanuclear Pt(ii) complexes with PPh2−, PPh2O− or PPh2OPPh2 bridging ligands.
A highly selective colorimetric Cys sensor based on core-substituted naphthalene diimides
Authors: Bobe Sharad R. , Bhosale Rajesh S. , Goskulwad Santosh P. , Puyad Avinash L. , Bhosale Sheshanath V. , Bhosale Sidhanath V.
Published: November 2015

This study presents the core-substituted naphthalenediimide based probe 1 for the selective detection of cysteine via photoinduced electron transfer (PET) effect.
Small, stable and biocompatible gold nanoparticles capped with a β-cyclodextrin polymer
Authors: Martin-Trasanco Rudy , Cao Roberto , Esparza-Ponce Hilda E. , García-Pupo Laura , Montero-Cabrera Maria E.
Published: November 2015

Gold nanoparticles capped with a β-cyclodextrin epichlorohydrin polymer resulted to be smaller than 5 nm, stable in physiological fluid and biocompatible, features that denote their capability as scaffold for future applications in nanomedicine.
DNA template-regulated intergrowth of a fluorescent silver nanocluster emitter pair
Authors: Ma Jin-Liang , Yin Bin-Cheng , Ye Bang-Ce
Published: November 2015

We have developed a novel type of intensely fluorescent DNA-templated silver nanoclusters (DNA/AgNCs), which is in the form of the intergrowth of a Ag emitter pair.
Correction: 3-Hydroxypropionaldehyde (3-HPA) quantification by HPLC using a synthetic acrolein-free 3-hydroxypropionaldehyde system as analytical standard
Authors: Burgé G. , Flourat A. L. , Pollet B. , Spinnler H. E. , Allais F.
Published: November 2015

Correction for ‘3-Hydroxypropionaldehyde (3-HPA) quantification by HPLC using a synthetic acrolein-free 3-hydroxypropionaldehyde system as analytical standard’ by G. Burgé et al., RSC Adv., 2015, 5, 92619–92627.
Electrospun nanofibers as a platform for advanced secondary batteries: a comprehensive review
Authors: Jung Ji-Won , Lee Cho-Long , Yu Sunmoon , Kim Il-Doo
Published: November 2015

A comprehensive review of the recent development of electrospun nanofibers as platform materials for advanced secondary batteries is presented.
Ground-state densities from the Rayleigh–Ritz variation principle and from density-functional theory
Authors: Kvaal Simen , Helgaker Trygve
Published: November 2015

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh–Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg–Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg–Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh–Ritz ground-state densities and the Hohenberg–Kohn ground-state densities are identical. We apply the results to molecular systems in the Born–Oppenheimer approximation. For any given potential v ∈ L3/2(ℝ3) + L∞(ℝ3), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh–Ritz variation principle and the mixed ground-state densities of the Hohenberg–Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh–Ritz variation principle and the pure ground-state densities obtained using the Hohenberg–Kohn variation principle with the Levy–Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
Authors: Lutsker V. , Aradi B. , Niehaus T. A.
Published: November 2015

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply the method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data.
Phase transitions in continuum ferromagnets with unbounded spins
Authors: Daletskii Alexei , Kondratiev Yuri , Kozitsky Yuri
Published: November 2015

States of thermal equilibrium of an infinite system of interacting particles in ℝd are studied. The particles bear “unbounded” spins with a given symmetric a priori distribution. The interaction between the particles is pairwise and splits into position-position and spin-spin parts. The position-position part is described by a superstable potential, and the spin-spin part is attractive and of finite range. Thermodynamic states of the system are defined as tempered Gibbs measures on the space of marked configurations. It is proved that the set of such measures contains at least two elements if the activity is big enough.
The behavior of cyclohexane confined in slit carbon nanopore
Authors: Fomin Yu. D. , Ryzhov V. N. , Tsiok E. N.
Published: November 2015

It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here we present a molecular dynamics study of the behavior of cyclohexane confined in carbon slit pores. The local structure and orientational ordering of cyclohexane molecules are investigated. It is shown that the system freezes with decreasing the pore width, and the freezing temperature of nanoconfined cyclohexane is higher than the bulk one.
Detection of a MoSe2 secondary phase layer in CZTSe by spectroscopic ellipsometry
Authors: Demircioğlu Özden , Mousel Marina , Redinger Alex , Rey Germain , Weiss Thomas , Siebentritt Susanne , Riedel Ingo , Gütay Levent
Published: November 2015

We demonstrate the application of Spectroscopic Ellipsometry (SE) for identification of secondary phase MoSe2 in polycrystalline Cu2ZnSnSe4 (CZTSe) samples. A MoSe2 reference sample was analyzed, and its optical constants (ε1 and ε2) were extracted by SE analysis. This dataset was implemented into an optical model for analyzing SE data from a glass/Mo/CZTSe sample containing MoSe2 at the back side of the absorber. We present results on the n and k values of CZTSe and show the extraction of the thickness of the secondary phase MoSe2 layer. Raman spectroscopy and scanning electron microscopy were applied to confirm the SE results.
Optimizing chirped laser pulse parameters for electron acceleration in vacuum
Authors: Akhyani Mina , Jahangiri Fazel , Niknam Ali Reza , Massudi Reza
Published: November 2015

Electron dynamics in the field of a chirped linearly polarized laser pulse is investigated. Variations of electron energy gain versus chirp parameter, time duration, and initial phase of laser pulse are studied. Based on maximizing laser pulse asymmetry, a numerical optimization procedure is presented, which leads to the elimination of rapid fluctuations of gain versus the chirp parameter. Instead, a smooth variation is observed that considerably reduces the accuracy required for experimentally adjusting the chirp parameter.
Effect of q-nonextensive parameter and saturation time on electron density steepening in electron-positron-ion plasmas
Authors: Hashemzadeh M.
Published: November 2015

The effect of q-nonextensive parameter and saturation time on the electron density steepening in electron-positron-ion plasmas is studied by particle in cell method. Phase space diagrams show that the size of the holes, and consequently, the number of trapped particles strongly depends on the q-parameter and saturation time. Furthermore, the mechanism of the instability and exchange of energy between electron-positron and electric field is explained by the profiles of the energy density. Moreover, it is found that the q-parameter, saturation time, and electron and positron velocities affect the nonlinear evolution of the electron density which leads to the steepening of its structure. The q-nonextensive parameter or degree of nonextensivity is the relation between temperature gradient and potential energy of the system. Therefore, the deviation of q-parameter from unity indicates the degree of inhomogeneity of temperature or deviation from equilibrium. Finally, using the kinetic theory, a generalized q-dispersion relation is presented for electron-positron-ion plasma systems. It is found that the simulation results in the linear regime are in good agreement with the growth rate results obtained by the kinetic theory.
Evidence of liquid phase during laser-induced periodic surface structures formation induced by accumulative ultraviolet picosecond laser beam
Authors: Huynh T. T. D. , Vayer M. , Sauldubois A. , Petit A. , Semmar N.
Published: November 2015

Laser-induced periodic surface structures (LIPSS) were formed on Cu/Si or Cu/glass thin films using Nd:YAG laser beam (40 ps, 10 Hz, and 30 mJ/cm2). The study of ablation threshold is always achieved over melting when the variation of the number of pulses increases from 1 to 1000. But the incubation effect is leading to reduce the threshold of melting as increasing the number of laser pulse. Also, real time reflectivity signals exhibit typical behavior to stress the formation of a liquid phase during the laser-processing regime and helps to determine the threshold of soft ablation. Atomic Force Microscopy (AFM) analyses have shown the topology of the micro-crater containing regular spikes with different height. Transmission Electron Microscopy (TEM) allows finally to show three distinguished zones in the close region of isolated protrusions. The central zone is a typical crystallized area of few nanometers surrounded by a mixed poly-crystalline and amorphous area. Finally, in the region far from the protrusion zone, Cu film shows an amorphous structure. The real time reflectivity, AFM, and HR-TEM analyses evidence the formation of a liquid phase during the LIPSS formation in the picosecond regime.
Opposing shear-induced forces dominate inertial focusing in curved channels and high Reynolds numbers
Authors: Keinan Eliezer , Ezra Elishai , Nahmias Yaakov
Published: November 2015

Inertial focusing is the migration of particles in fluid toward equilibrium, where current theory predicts that shear-induced and wall-induced lift forces are balanced. First reported in 1961, this Segre-Silberberg effect is particularly useful for microfluidic isolation of cells and particles. Interestingly, recent work demonstrated particle focusing at high Reynolds numbers that cannot be explained by current theory. In this work, we show that non-monotonous velocity profiles, such as those developed in curved channels, create peripheral velocity maxima in which opposing shear-induced forces dominate over wall effects. Similarly, entry effects amplified in high Reynolds flow produce an equivalent trapping mechanism in short, straight channels. This focusing mechanism in the developing flow regime enables a 10-fold miniaturization of inertial focusing devices, while our model corrects long-standing misconceptions about the nature of mechanical forces governing inertial focusing in curved channels.
Abrupt GaP/Si hetero-interface using bistepped Si buffer
Authors: Ping Wang Y. , Stodolna J. , Bahri M. , Kuyyalil J. , Nguyen Thanh T. , Almosni S. , Bernard R. , Tremblay R. , Da Silva M. , Létoublon A. , Rohel T. , Tavernier K. , Largeau L. , Patriarche G. , Le Corre A. , Ponchet A. , Magen C. , Cornet C. , Durand O.
Published: November 2015

We evidence the influence of the quality of the starting Si surface on the III-V/Si interface abruptness and on the formation of defects during the growth of III-V/Si heterogeneous crystal, using high resolution transmission electron microscopy and scanning transmission electron microscopy. GaP layers were grown by molecular beam epitaxy on vicinal Si (001). The strong effect of the Si substrate chemical preparation is first demonstrated by studying structural properties of both Si homoepitaxial layer and GaP/Si heterostructure. It is then shown that choosing adequate chemical preparation conditions and subsequent III-V regrowth conditions enables the quasi-suppression of micro-twins in the epilayer. Finally, the abruptness of GaP/Si interface is found to be very sensitive to the Si chemical preparation and is improved by the use of a bistepped Si buffer prior to III-V overgrowth.
Glaucoma Severity and Participation in Diverse Social Roles: Does Visual Field Loss Matter?
Authors: Yang Yelin , Trope Graham E. , Buys Yvonne M. , Badley Elizabeth M. , Gignac Monique A.M. , Shen Carl , Jin Ya-Ping
Published: November 2015

Purpose:

To assess the association between glaucoma severity and participation in diverse social roles.

Design:

Cross-sectional survey.

Patients and Methods:

Individuals with glaucoma, 50+, with visual acuity in the better eye >20/50 were enrolled. They were classified into 3 groups based on visual field loss in the better eye: mild [mean deviation (MD)>−6 dB], moderate (MD, −6 to −12 dB), and severe (MD<−12 dB). The validated Social Role Participation Questionnaire assessed respondents’ perceptions of the importance, difficulty, and satisfaction with participation in 11 social role domains (eg, community events, travel). Differences between groups were examined using multivariate linear regression analyses.

Results:

A total of 118 participants (52% female) were included: 60 mild, 29 moderate, and 29 severe. All social role domains were rated as important by all participants except for education and employment. Women (P<0.01), those with a partner (P<0.01), and those who were less depressed (P=0.03) reported higher scores of perceived importance of participating in social activities. Compared with those with mild glaucoma, individuals with severe glaucoma reported significantly more difficulty participating in community/religious/cultural events (P<0.01), travelling (P<0.01), and relationships with family members (P=0.01). They also reported less satisfaction with travelling (P=0.01) and social events (P=0.04).

Conclusions:

Participation in diverse social roles is valued by individuals with glaucoma. Severe visual field loss impedes involvement in and satisfaction with activities in community/religious/cultural events, travelling, and relationships with family members. Appropriate community and targeted interventions are needed to allow people with severe glaucoma to maintain active social participation—a key component to successful aging.
Observables in terms of connection and curvature variables for Einstein’s equations with two commuting Killing vectors
Authors: Kordas P.
Published: November 2015

Einstein’s equations with two commuting Killing vectors and the associated Lax pair are considered. The equations for the connection
A
(
ς
,
η
,
γ
)=
Ψ

,
γ

Ψ
−1
, where
γ
the variable spectral parameter are considered. A transition matrix

T

=
A
(
ς
,
η
,
γ
)

A
−1
(
ξ
,
η
,
γ
) for
A
is defined relating
A
at ingoing and outgoing light cones. It is shown that it satisfies equations familiar from integrable PDE theory. A transition matrix on
ς
= constant is defined in an analogous manner. These transition matrices allow us to obtain a hierarchy of integrals of motion with respect to time, purely in terms of the trace of a function of the connections
g

,
ς

g
−1
and
g

,
η

g
−1
. Furthermore, a hierarchy of integrals of motion in terms of the curvature variable
B
=
A

,
γ

A
−1
, involving the commutator [
A
(1),
A
(−1)], is obtained. We interpret the inhomogeneous wave equation that governs
σ
=
lnN
,
N
the lapse, as a Klein–Gordon equation, a dispersion relation relating energy and momentum density, based on the first connection observable and hence this first observable corresponds to mass. The corresponding quantum operators are ∂/∂
t
, ∂/∂
z
and this means that the full Poincare group is at our disposal.
How predation shaped fish: the impact of fin spines on body form evolution across teleosts
Authors: Price S. A. , Friedman S. T. , Wainwright P. C.
Published: November 2015

It is well known that predators can induce morphological changes in some fish: individuals exposed to predation cues increase body depth and the length of spines. We hypothesize that these structures may evolve synergistically, as together, these traits will further enlarge the body dimensions of the fish that gape-limited predators must overcome. We therefore expect that the orientation of the spines will predict which body dimension increases in the presence of predators. Using phylogenetic comparative methods, we tested this prediction on the macroevolutionary scale across 347 teleost families, which display considerable variation in fin spines, body depth and width. Consistent with our predictions, we demonstrate that fin spines on the vertical plane (dorsal and anal fins) are associated with a deeper-bodied optimum. Lineages with spines on the horizontal plane (pectoral fins) are associated with a wider-bodied optimum. Optimal body dimensions across lineages without spines paralleling the body dimension match the allometric expectation. Additionally, lineages with longer spines have deeper and wider body dimensions. This evolutionary relationship between fin spines and body dimensions across teleosts reveals functional synergy between these two traits and a potential macroevolutionary signature of predation on the evolutionary dynamics of body shape.
A female's past experience with predators affects male courtship and the care her offspring will receive from their father
Authors: McGhee Katie E. , Feng Sally , Leasure Sagan , Bell Alison M.
Published: November 2015

Differential allocation occurs when individuals adjust their reproductive investment based on their partner's traits. However, it remains unknown whether animals differentially allocate based on their partner's past experiences with predation risk. If animals can detect a potential mate's experience with predators, this might inform them about the stress level of their potential mate, the likelihood of parental effects in offspring and/or the dangers present in the environment. Using threespined stickleback (
Gasterosteus aculeatus
), we examined whether a female's previous experience with being chased by a model predator while yolking eggs affects male mating effort and offspring care. Males displayed fewer conspicuous courtship behaviours towards females that had experienced predation risk in the past compared with unexposed females. This differential allocation extended to how males cared for the resulting offspring of these matings: fathers provided less parental care to offspring of females that had experienced predation risk in the past. Our results show for the first time, to our knowledge, that variation among females in their predator encounters can contribute to behavioural variation among males in courtship and parental care, even when males themselves do not encounter a predator. These results, together with previous findings, suggest that maternal predator exposure can influence offspring development both directly and indirectly, through how it affects father care.
Epigenetic regulation of sex ratios may explain natural variation in self-fertilization rates
Authors: Ellison Amy , Rodríguez López Carlos Marcelino , Moran Paloma , Breen James , Swain Martin , Megias Manuel , Hegarty Matthew , Wilkinson Mike , Pawluk Rebecca , Consuegra Sofia
Published: November 2015

Self-fertilization (selfing) favours reproductive success when mate availability is low, but renders populations more vulnerable to environmental change by reducing genetic variability. A mixed-breeding strategy (alternating selfing and outcrossing) may allow species to balance these needs, but requires a system for regulating sexual identity. We explored the role of DNA methylation as a regulatory system for sex-ratio modulation in the mixed-mating fishKryptolebias marmoratus.We found a significant interaction between sexual identity (male or hermaphrodite), temperature and methylation patterns when two selfing lines were exposed to different temperatures during development. We also identified several genes differentially methylated in males and hermaphrodites that represent candidates for the temperature-mediated sex regulation inK. marmoratus. We conclude that an epigenetic mechanism regulated by temperature modulates sexual identity in this selfing species, providing a potentially widespread mechanism by which environmental change may influence selfing rates. We also suggest thatK. marmoratus, with naturally inbred populations, represents a good vertebrate model for epigenetic studies.