bluuebunny/crossref_metadata_2025 huggingface dataset:
Sublethal doses of imidacloprid disrupt sexual communication and host finding in a parasitoid wasp
Authors: Tappert Lars , Pokorny Tamara , Hofferberth John , Ruther Joachim
Published: February 2017

Neonicotinoids are widely used insecticides, but their use is subject of debate because of their detrimental effects on pollinators. Little is known about the effect of neonicotinoids on other beneficial insects such as parasitoid wasps, which serve as natural enemies and are crucial for ecosystem functioning. Here we show that sublethal doses of the neonicotinoid imidacloprid impair sexual communication and host finding in the parasitoid wasp Nasonia vitripennis. Depending on the dose, treated females were less responsive to the male sex pheromone or unable to use it as a cue at all. Courtship behaviour of treated couples was also impeded resulting in a reduction of mating rates by up to 80%. Moreover, treated females were no longer able to locate hosts by using olfactory cues. Olfaction is crucial for the reproductive success of parasitoid wasps. Hence, sublethal doses of neonicotinoids might compromise the function of parasitoid wasps as natural enemies with potentially dire consequences for ecosystem services.
Amphiphilic polymers formed from ring-opening polymerization: a strategy for the enhancement of gene delivery
Authors: Zhang Yi-Mei , Huang Zheng , Zhang Ji , Wu Wan-Xia , Liu Yan-Hong , Yu Xiao-Qi
Published: February 2017

Ring-opening polymerization was found to be a promising strategy to improve the transfection efficiency and serum tolerance of cationic lipids.
Two-photon absorption of the spatially confined LiH molecule
Authors: Kozłowska Justyna , Chołuj Marta , Zaleśny Robert , Bartkowiak Wojciech
Published: February 2017

In the present contribution we study the influence of spatial restriction on the two-photon dipole transitions between the X1Σ+and A1Σ+states of lithium hydride. The bond-length dependence of the two-photon absorption strength is also analyzed for the first time in the literature.
Dense ionization and subsequent non-homogeneous radical-mediated chemistry of femtosecond laser-induced low density plasma in aqueous solutions: synthesis of colloidal gold
Authors: Belmouaddine Hakim , Shi Minghan , Karsenti Paul-Ludovic , Meesat Ridthee , Sanche Léon , Houde Daniel
Published: February 2017

Radical-mediated synthesis of gold nanoparticles induced by the generation of multiple femtosecond laser filaments in gold chloride aqueous solutions.
Vacancy-induced MnO6 distortion and its impacts on structural transition of Li2MnO3
Authors: Gao Yurui , Ma Jun , Wang Zhaoxiang , Lu Gang , Chen Liquan
Published: February 2017

Vacancy-induced MnO6 distortion mechanism in Li2MnO3 is proposed and responsible for Mn migration and voltage decay of Li-rich layered materials.
Structure and dynamic NMR behavior of rhodium complexes supported by Lewis acidic group 13 metallatranes
Authors: Moore James T. , Smith Nicholas E. , Lu Connie C.
Published: February 2017

Z-type complexes featuring Rh → Al and Rh → Ga interactions show distorted Rh centers and fluxionality on the NMR timescale.
Formation of hybrid ABX3perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors
Authors: Becker Markus , Klüner Thorsten , Wark Michael
Published: February 2017

Stability criteria of potential ABX3perovskite compounds are calculated using charge-density dependent effective ionic radii of molecular cations.
Synthesis and photocatalytic activity of K2CaNaNb3O10, a new Ruddlesden–Popper phase layered perovskite
Authors: Oshima Takayoshi , Yokoi Toshiyuki , Eguchi Miharu , Maeda Kazuhiko
Published: February 2017

The photocatalytic performance of a new layered perovskite K2CaNaNb3O10 of the Ruddlesden–Popper phase was compared to Dion–Jacobson type KCa2Nb3O10.
Oxygen solubility and transport in Li–air battery electrolytes: establishing criteria and strategies for electrolyte design
Authors: Gittleson Forrest S. , Jones Reese E. , Ward Donald K. , Foster Michael E.
Published: February 2017

Li–air or Li–oxygen batteries promise significantly higher energies than existing commercial battery technologies, yet their development hinges on the discovery and selection of suitable electrolytes.
Inactivation of E. coli using a novel TiO2nanotube electrode
Authors: Ahmadi Amir , Wu Tingting
Published: February 2017

The novel TiO2nanotube electrode can effectively inactivateE. coliwith low byproduct formation and energy consumption.
Subcellular probes for neurochemical recording from multiple brain sites
Authors: Schwerdt Helen N. , Kim Min Jung , Amemori Satoko , Homma Daigo , Yoshida Tomoko , Shimazu Hideki , Yerramreddy Harshita , Karasan Ekin , Langer Robert , Graybiel Ann M. , Cima Michael J.
Published: February 2017

Cellular-scale (<10 μm) probes were developed for minimally invasive, subsecond, and multi-site monitoring of neurochemicals in rat brain.
Wearable microfluidics: fabric-based digital droplet flowmetry for perspiration analysis
Authors: Yang Yahui , Xing Siyuan , Fang Zecong , Li Ruya , Koo Helen , Pan Tingrui
Published: February 2017

Here we show for the first time a wearable microfluidic platform, named as digital droplet flowmetry (DDF), implemented on all-textile materials for real-time measurement of perspiration rates, via converting continuous flow into discrete droplets with identical volumes and assessing the flow rates by an electronic counting circuitry.
Toughness-enhancing metastructure in the recluse spider's looped ribbon silk
Authors: Koebley S. R. , Vollrath F. , Schniepp H. C.
Published: February 2017

The recluse spider spins its ribbon-like silk into loops, a metastructure that can enhance fibre toughness.
Inorganic selenium speciation in water and biological samples by three phase hollow fiber-based liquid phase microextraction coupled with HPLC-UV
Authors: Nozohour Yazdi Mahnaz , Yamini Yadollah
Published: February 2017

A rapid, sensitive, high clean-up and economic three phase hollow fiber liquid phase microextraction method followed by HPLC-UV was applied for speciation of inorganic selenium in water and biological samples.
Engineering a favourable osteogenic microenvironment by heparin mediated hybrid coating assembly and rhBMP-2 loading
Authors: Tan Haoqi , Wang Honglei , Chai Yanjun , Yu Yuanman , Hong Hua , Yang Fei , Qu Xue , Liu Changsheng
Published: February 2017

(1) HApNPs are conferred with negative charges by surface modification with heparin. (2) Heparinized HApNPs and polycation CS are assembled to form a hybrid coating. (3) RhBMP-2 is introduced into the coating via the intermolecular binding with heparin.
Flexible and low-voltage organic phototransistors
Authors: Yu Fanfan , Wu Shaohua , Wang Xiaohong , Zhang Guobing , Lu Hongbo , Qiu Longzhen
Published: February 2017

A stripping procedure was demonstrated to prepare ultra-smooth gate dielectric for flexible and low-voltage organic phototransistors.
Films based on group IV–V–VI elements for the design of a large-gap quantum spin Hall insulator with tunable Rashba splitting
Authors: Jia Yi-zhen , Ji Wei-xiao , Zhang Chang-wen , Zhang Shu-feng , Li Ping , Wang Pei-ji
Published: February 2017

Rashba spin–orbit coupling (SOC) in topological insulators (TIs) has recently attracted significant interest due to its potential applications in spintronics.
Enhanced Li–S batteries using cation-functionalized pigment nanocarbon in core–shell structured composite cathodes
Authors: Zeng Fanglei , Yuan Keguo , Wang Anbang , Wang Weikun , Jin Zhaoqing , Yang Yu-sheng
Published: February 2017

In this paper, a kind of cation-functionalized pigment nanocarbon (N-PCB) was utilized as the sulfur host for Li–S batteries to suppress the polysulfide shuttle effect, and finally improve the overall performance of Li–S batteries.
Chromium contributes to human bronchial epithelial cell carcinogenesis by activating Gli2 and inhibiting autophagy
Authors: Huang Junpeng , Wu Gang , Zeng Rong , Wang Jinting , Cai Rui , Ho James Chung-Man , Zhang Jiren , Zheng Yanfang
Published: February 2017

Occupational and environmental inhalation exposure to hexavalent chromium [Cr(vi)] compounds has been confirmed to cause respiratory system injury and cancer.
A loop-mediated, isothermal amplification-based method for visual detection of Vibrio parahaemolyticus within only 1 h, from shrimp sampling to results
Authors: Wang Rui , Xiao Xingning , Chen Yuan , Wu Jun , Qian Wenjuan , Wang Liu , Liu Yuan , Ji Feng , Wu Jian
Published: February 2017

A quite simple, sensitive and visual detection method was developed forin situdetection ofV. parahaemolyticuswithin only 1 hour.
A versatile size-coded flow cytometric bead assay for simultaneous detection of multiple microRNAs coupled with a two-step cascading signal amplification
Authors: Qiu Liying , Zhang Yuecheng , Liu Chenghui , Li Zhengping
Published: February 2017

A versatile bead size-encoded flow cytometric bead assay (FCBA) is developed for the sensitive and simultaneous detection of multiple microRNAs.
Two new metal–organic frameworks based on tetrazole–heterocyclic ligands accompanied by in situ ligand formation
Authors: Li Qin , Yu Mei-Hui , Xu Jian , Li Ai-Lin , Hu Tong-Liang , Bu Xian-He
Published: February 2017

Two new MOFs have been constructed by the Dimroth rearrangement of the in situ generated organic ligand 5-((2H-tetrazol-5-yl)amino)isophthalic acid (H3L).
Azobenzene-based ruthenium(ii) catalysts for light-controlled hydrogen generation
Authors: Telleria A. , van Leeuwen P. W. N. M. , Freixa Z.
Published: February 2017

Photo-controlled hydrogen generation catalysts were developed based on ruthenium(ii) azobenzene-containing half-sandwich complexes.
Correction: The magnitude of lift forces acting on drops and bubbles in liquids flowing inside microchannels
Authors: Stan Claudiu A. , Ellerbee Audrey K. , Guglielmini Laura , Stone Howard A. , Whitesides George M.
Published: February 2017

Correction for ‘The magnitude of lift forces acting on drops and bubbles in liquids flowing inside microchannels’ by Claudiu A. Stan et al., Lab Chip, 2013, 13, 365–376.
A new approach to the stereoselective synthesis of trans-3-carbamoyl-β-lactam moieties
Authors: Zakaszewska Anna , Najda-Mocarska Ewelina , Makowiec Sławomir
Published: February 2017

Optically active 1,4-disubstituted-3-carbamoyl-azetidinones are synthesized from 5-[(N-arylamino)(hydroxyl)methylene]-2,2-dimethyl-1,3-dioxa-4,6-diones and chiral aldimines via thermal generation of carbamoyl ketenes and subsequent [2+2] cycloaddition.
Synthesis of perfluoroalkylated pentacenes and evaluation of their fundamental physical properties
Authors: Yamada Shigeyuki , Kinoshita Keita , Iwama Shota , Yamazaki Takashi , Kubota Toshio , Yajima Tomoko , Yamamoto Kyoko , Tahara Shinya
Published: February 2017

We synthesized new perfluoroalkylated pentacenes and revealed that the fluorine-containing substituents played essential roles in controlling their electron density and the molecular alignment.
Continuous flow dynamic kinetic resolution of rac-1-phenylethanol using a single packed-bed containing immobilized CAL-B lipase and VOSO4as racemization catalysts
Authors: de Miranda Amanda S. , de M. Silva Marcus V. , Dias Fernanda C. , de Souza Stefania P. , Leão Raquel A. C. , de Souza Rodrigo O. M. A.
Published: February 2017

Herein, we report a method for the continuous flow DKR ofrac-1-phenylethanol catalyzed by CAL-B and VOSO4, using a single packed-bed containing both catalysts.
Three-dimensional photocatalysts with a network structure
Authors: Jiang Wenjun , Zhu Yongfa , Zhu Guoxiang , Zhang Zijiang , Chen Xianjie , Yao Wenqing
Published: February 2017

The synthetic strategies and energy and environmental applications of 3D network photocatalysts are summarized and the ongoing challenges and perspectives are highlighted.
Dendritic unzipped carbon nanofibers enable uniform loading of surfactant-free Pd nanoparticles for the electroanalysis of small biomolecules
Authors: Zhang Yan , Li Mengpei , Chen Qidi , Cai Daoping , Zhan Hongbing
Published: February 2017

Illustration of the mechanisms of SCNF and preparation of Pd/GNF composites and Pd/GNF sensors for the simultaneous determination of small biomolecules.
The molecular basis of mTORC1-regulated translation
Authors: Thoreen Carson C.
Published: February 2017

The mammalian target of rapamycin (mTOR) signaling pathway is a master regulator of cell growth throughout eukaryotes. The pathway senses nutrient and other growth signals, and then orchestrates the complex systems of anabolic and catabolic metabolism that underpin the growth process. A central target of mTOR signaling is the translation machinery. mTOR uses a multitude of translation factors to drive the bulk production of protein that growth requires, but also to direct a post-transcriptional program of growth-specific gene expression. This review will discuss current understanding of how mTOR controls these mechanisms and their functions in growth control.
Biogenesis and activity regulation of protein phosphatase 1
Authors: Verbinnen Iris , Ferreira Monica , Bollen Mathieu
Published: February 2017

Protein phosphatase 1 (PP1) is expressed in all eukaryotic cells and catalyzes a substantial fraction of phosphoserine/threonine dephosphorylation reactions. It forms stable complexes with PP1-interacting proteins (PIPs) that guide the phosphatase throughout its life cycle and control its fate and function. The diversity of PIPs is huge (≈200 in vertebrates), and most of them combine short linear motifs to form large and unique interaction interfaces with PP1. Many PIPs have separate domains for PP1 anchoring, PP1 regulation, substrate recruitment and subcellular targeting, which enable them to direct associated PP1 to a specific subset of substrates and mediate acute activity control. Hence, PP1 functions as the catalytic subunit of a large number of multimeric holoenzymes, each with its own subset of substrates and mechanism(s) of regulation.
Translating protein phosphatase research into treatments for neurodegenerative diseases
Authors: Sundaram Jeyapriya R. , Lee Irene C.J. , Shenolikar Shirish
Published: February 2017

Many of the major neurodegenerative disorders are characterized by the accumulation of intracellular protein aggregates in neurons and other cells in brain, suggesting that errors in protein quality control mechanisms associated with the aging process play a critical role in the onset and progression of disease. The increased understanding of the unfolded protein response (UPR) signaling network and, more specifically, the structure and function of eIF2α phosphatases has enabled the development or discovery of small molecule inhibitors that show great promise in restoring protein homeostasis and ameliorating neuronal damage and death. While this review focuses attention on one or more eIF2α phosphatases, the wide range of UPR proteins that are currently being explored as potential drug targets bodes well for the successful future development of therapies to preserve neuronal function and treat neurodegenerative disease.
Neuronal death signaling pathways triggered by mutant LRRK2
Authors: Rideout Hardy J.
Published: February 2017

Autosomal dominantly inherited mutations in the gene encoding leucine-rich repeat kinase 2 (LRRK2) are the most common genetic cause of Parkinson's disease. While considerable progress has been made in understanding its function and the many different cellular activities in which it participates, a clear understanding of the mechanism(s) of the induction of neuronal death by mutant forms of LRRK2 remains elusive. Although several in vivo models have documented the progressive loss of dopaminergic neurons of the substantia nigra, more complete interrogations of the modality of neuronal death have been gained from cellular models. Overexpression of mutant LRRK2 in neuronal-like cell lines or in primary neurons induces an apoptotic type of cell death involving components of the extrinsic as well as intrinsic death pathways. While informative, these studies are limited by their reliance upon isolated neuronal cells; and the pathways triggered by mutant LRRK2 in neurons may be further refined or modulated by extracellular signals. Nevertheless, the identification of specific cell death-associated signaling events set in motion by the dominant action of mutant LRRK2, the loss of an inhibitory function of wild-type LRRK2, or a combination of the two, expands the landscape of potential therapeutic targets for future intervention in the clinic.
The LRRK2–macroautophagy axis and its relevance to Parkinson's disease
Authors: Manzoni Claudia
Published: February 2017

A wide variety of different functions and an impressive array of interactors have been associated with leucine-rich repeat kinase 2 (LRRK2) over the years. Here, I discuss the hypothesis that LRRK2 may be capable of interacting with different proteins at different times and places, therefore, controlling a plethora of diverse functions based on the different complexes formed. Among these, I will then focus on macroautophagy in the general context of the endolysosomal system. First, the relevance of autophagy in Parkinson's disease will be evaluated giving a brief overview of all the relevant Parkinson's disease genes; then, the association of LRRK2 with macroautophagy and the endolysosomal pathway will be analyzed based on the supporting literature.
LRRK2 detection in human biofluids: potential use as a Parkinson's disease biomarker?
Authors: Taymans Jean-Marc , Mutez Eugénie , Drouyer Matthieu , Sibran William , Chartier-Harlin Marie-Christine
Published: February 2017

Leucine-rich repeat kinase 2 (LRRK2) is a complex signalling protein that is a key therapeutic target, particularly in Parkinson's disease (PD). In addition, there is now evidence showing that LRRK2 expression and phosphorylation levels have potential as markers of disease or target engagement. Indeed, reports show increases in LRRK2 protein levels in the prefrontal cortex of PD patients relative to controls, suggesting that increase in total LRRK2 protein expression is correlated with disease progression. LRRK2 phosphorylation levels are reduced in experimental systems for most disease mutants, and LRRK2 is also rapidly dephosphorylated upon LRRK2 inhibitor treatment, considered potential therapeutics. Recently, the presence of LRRK2 was confirmed in exosomes from human biofluids, including urine and cerebrospinal fluid. Moreover, phosphorylation of LRRK2 at phosphosites S910, S935, S955 and S973, as well as at the autophosphoryation site S1292, was found in urinary exosomes. In this review, we summarize knowledge on detection of LRRK2 in human biofluids and the relevance of these findings for the development of PD-related biomarkers.
Language-Specific Attention Treatment for Aphasia: Description and Preliminary Findings
Authors: Peach Richard , Nathan Meghana , Beck Katherine
Published: February 2017

The need for a specific, language-based treatment approach to aphasic impairments associated with attentional deficits is well documented. We describe language-specific attention treatment, a specific skill-based approach for aphasia that exploits increasingly complex linguistic tasks that focus attention. The program consists of eight tasks, some with multiple phases, to assess and treat lexical and sentence processing. Validation results demonstrate that these tasks load on six attentional domains: (1) executive attention; (2) attentional switching; (3) visual selective attention/processing speed; (4) sustained attention; (5) auditory-verbal working memory; and (6) auditory processing speed. The program demonstrates excellent inter- and intrarater reliability and adequate test–retest reliability. Two of four people with aphasia exposed to this program demonstrated good language recovery whereas three of the four participants showed improvements in auditory-verbal working memory. The results provide support for this treatment program in patients with aphasia having no greater than a moderate degree of attentional impairment.
First principles modeling of defects in the Al2O3/In0.53Ga0.47As system
Authors: Greene-Diniz Gabriel , Kuhn Kelin J. , Hurley Paul K. , Greer James C.
Published: February 2017

Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In0.53Ga0.47As and for models of the In0.53Ga0.47As surface saturated with a monolayer of Al2O3. The results are consistent with previous computational studies that AsGa antisites are candidates for defects observed in capacitance voltage measurements on metal-oxide-semiconductor capacitors, as the AsGa antisite introduces energy states near the valence band maximum and near the middle of the energy bandgap. However, substantial broadening in the distribution of the GaAs charge transition levels due to the variation in the local chemical environment resulting from alloying on the cation (In/Ga) sublattice is found, whereas this effect is absent for AsGa antisites. Also, charge transition energy levels are found to vary based on proximity to the semiconductor/oxide interfacial layer. The combined effects of alloy- and proximity-shift on the GaAs antisite charge transition energies are consistent with the distribution of interface defect levels between the valence band edge and midgap as extracted from electrical characterization data. Hence, kinetic growth conditions leading to a high density of either GaAs or AsGa antisites near the In0.53Ga0.47As/Al2O3 interface are both consistent with defect energy levels at or below midgap.
Predicting low-temperature free energy landscapes with flat-histogram Monte Carlo methods
Authors: Mahynski Nathan A. , Blanco Marco A. , Errington Jeffrey R. , Shen Vincent K.
Published: February 2017

We present a method for predicting the free energy landscape of fluids at low temperatures from flat-histogram grand canonical Monte Carlo simulations performed at higher ones. We illustrate our approach for both pure and multicomponent systems using two different sampling methods as a demonstration. This allows us to predict the thermodynamic behavior of systems which undergo both first order and continuous phase transitions upon cooling using simulations performed only at higher temperatures. After surveying a variety of different systems, we identify a range of temperature differences over which the extrapolation of high temperature simulations tends to quantitatively predict the thermodynamic properties of fluids at lower ones. Beyond this range, extrapolation still provides a reasonably well-informed estimate of the free energy landscape; this prediction then requires less computational effort to refine with an additional simulation at the desired temperature than reconstruction of the surface without any initial estimate. In either case, this method significantly increases the computational efficiency of these flat-histogram methods when investigating thermodynamic properties of fluids over a wide range of temperatures. For example, we demonstrate how a binary fluid phase diagram may be quantitatively predicted for many temperatures using only information obtained from a single supercritical state.
The graded product of real spectral triples
Authors: Farnsworth Shane
Published: February 2017

Forming the product of two geometric spaces is one of the most basic operations in geometry, but in the spectral-triple formulation of non-commutative geometry, the standard prescription for taking the product of two real spectral triples is problematic: among other drawbacks, it is non-commutative, non-associative, does not transform properly under unitaries, and often fails to define a proper spectral triple. In this paper, we explain that these various problems result from using the ungraded tensor product; by switching to the graded tensor product, we obtain a new prescription where all of the earlier problems are neatly resolved: in particular, the new product is commutative, associative, transforms correctly under unitaries, and always forms a well defined spectral triple.
Computational fluid dynamics analysis and experimental study of a low measurement error temperature sensor used in climate observation
Authors: Yang Jie , Liu Qingquan , Dai Wei
Published: February 2017

To improve the air temperature observation accuracy, a low measurement error temperature sensor is proposed. A computational fluid dynamics (CFD) method is implemented to obtain temperature errors under various environmental conditions. Then, a temperature error correction equation is obtained by fitting the CFD results using a genetic algorithm method. The low measurement error temperature sensor, a naturally ventilated radiation shield, a thermometer screen, and an aspirated temperature measurement platform are characterized in the same environment to conduct the intercomparison. The aspirated platform served as an air temperature reference. The mean temperature errors of the naturally ventilated radiation shield and the thermometer screen are 0.74 °C and 0.37 °C, respectively. In contrast, the mean temperature error of the low measurement error temperature sensor is 0.11 °C. The mean absolute error and the root mean square error between the corrected results and the measured results are 0.008 °C and 0.01 °C, respectively. The correction equation allows the temperature error of the low measurement error temperature sensor to be reduced by approximately 93.8%. The low measurement error temperature sensor proposed in this research may be helpful to provide a relatively accurate air temperature result.
Sensitive monitoring of photocarrier densities in the active layer of a photovoltaic device with time-resolved terahertz reflection spectroscopy
Authors: Yamashita Genki , Matsubara Eiichi , Nagai Masaya , Kim Changsu , Akiyama Hidefumi , Kanemitsu Yoshihiko , Ashida Masaaki
Published: February 2017

We demonstrate the sensitive measurement of photocarriers in an active layer of a GaAs-based photovoltaic device using time-resolved terahertz reflection spectroscopy. We found that the reflection dip caused by Fabry-Pérot interference is strongly affected by the carrier profile in the active layer of the p-i-n structure. The experimental results show that this method is suitable for quantitative evaluation of carrier dynamics in active layers of solar cells under operating conditions.
Adsorption mechanism of an antimicrobial peptide on carbonaceous surfaces: A molecular dynamics study
Authors: Roccatano Danilo , Sarukhanyan Edita , Zangi Ronen
Published: February 2017

Peptides are versatile molecules with applications spanning from biotechnology to nanomedicine. They exhibit a good capability to unbundle carbon nanotubes (CNT) by improving their solubility in water. Furthermore, they are a powerful drug delivery system since they can easily be uptaken by living cells, and their high surface-to-volume ratio facilitates the adsorption of molecules of different natures. Therefore, understanding the interaction mechanism between peptides and CNT is important for designing novel therapeutical agents. In this paper, the mechanisms of the adsorption of antimicrobial peptide Cecropin A–Magainin 2 (CA-MA) on a graphene nanosheet (GNS) and on an ultra-short single-walled CNT are characterized using molecular dynamics simulations. The results show that the peptide coats both GNS and CNT surfaces through preferential contacts with aromatic side chains. The peptide packs compactly on the carbon surfaces where the polar and functionalizable Lys side chains protrude into the bulk solvent. It is shown that the adsorption is strongly correlated to the loss of the peptide helical structure. In the case of the CNT, the outer surface is significantly more accessible for adsorption. Nevertheless when the outer surface is already covered by other peptides, a spontaneous diffusion, via the amidated C-terminus into the interior of the CNT, was observed within 150 ns of simulation time. We found that this spontaneous insertion into the CNT interior can be controlled by the polarity of the entrance rim. For the positively charged CA-MA peptide studied, hydrogenated and fluorinated rims, respectively, hinder and promote the insertion.
Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method
Authors: Ambler Michael , Vorselaars Bart , Allen Michael P. , Quigley David
Published: February 2017

We apply the capillary wave method, based on measurements of fluctuations in a ribbon-like interfacial geometry, to determine the solid–liquid interfacial free energy for both polytypes of ice I and the recently proposed ice 0 within a mono-atomic model of water. We discuss various choices for the molecular order parameter, which distinguishes solid from liquid, and demonstrate the influence of this choice on the interfacial stiffness. We quantify the influence of discretisation error when sampling the interfacial profile and the limits on accuracy imposed by the assumption of quasi one-dimensional geometry. The interfacial free energies of the two ice I polytypes are indistinguishable to within achievable statistical error and the small ambiguity which arises from the choice of order parameter. In the case of ice 0, we find that the large surface unit cell for low index interfaces constrains the width of the interfacial ribbon such that the accuracy of results is reduced. Nevertheless, we establish that the interfacial free energy of ice 0 at its melting temperature is similar to that of ice I under the same conditions. The rationality of a core–shell model for the nucleation of ice I within ice 0 is questioned within the context of our results.
Characterization of the electronic states of the biological relevant SSNO molecule
Authors: Ayari Tarek , Hochlaf Majdi , Mogren Al-Mogren Muneerah , Francisco Joseph S.
Published: February 2017

Using configuration interaction ab initio methods, we investigate the lowest electronic states of doublet and quartet spin multiplicities of SSNO where the one-dimensional cuts of the six-dimensional potential energy surfaces of these electronic states along the stretching and bending coordinates are computed. Mainly, these electronic states are found to be repulsive along the central SN distance. A high density of electronic states is computed even at low excitation energies that may favor their couplings. Therefore, the dynamics of the SSNO electronic states is expected to be very complex. We also characterized the bound electronic states spectroscopically where we derived their equilibrium structures and vibrational frequencies. Our calculations show the importance of taking into account of dynamical correlation, in addition to static correlation, for the accurate description of SSNO electronic excited states and more generally for those of R–NO molecular species. Finally, we highlighted the potential role of SSNO in light-induced NO delivery from SSNO related species in biological media.
Magnetoimpedance and magnetocapacitance of anion-substituted manganese chalcogenides
Authors: Aplesnin S. S. , Romanova O. B. , Korolev V. V. , Sitnikov M. N. , Yanushkevich K. I.
Published: February 2017

The magnetoresistive effect in MnSe1−XTeX manganese chalcogenides with a substitute concentration of X = 0.1 is studied by impedance spectroscopy. The magnetoimpedance above the Neel temperature is found. The obtained experimental data are explained in the framework of the model of existence of magnetic nanoareas of two types. Two activation energies in the low- and high-frequency regions are determined from the frequency and temperature dependences of the permittivity described in the Debye model. The extrema found in the temperature dependence of the pyroelectric current are consistent with the maxima in the temperature dependence of magnetization. Temperature dependence of the carrier relaxation time is established. The magnetocapacitance of the MnSe1−XTeX solid solutions is found. The change in the carrier type above the Neel temperature and the temperature of the transition to the magnetically ordered state in the MnTe nanoarea is established.
Wakefield evolution and electron acceleration in interaction of frequency-chirped laser pulse with inhomogeneous plasma
Authors: Rezaei-Pandari M. , Niknam A. R. , Massudi R. , Jahangiri F. , Hassaninejad H. , Khorashadizadeh S. M.
Published: February 2017

The nonlinear interaction of an ultra-short intense frequency-chirped laser pulse with an underdense plasma is studied. The effects of plasma inhomogeneity and laser parameters such as chirp, pulse duration, and intensity on plasma density and wakefield evolutions, and electron acceleration are examined. It is found that a properly chirped laser pulse could induce a stronger laser wakefield in an inhomogeneous plasma and result in higher electron acceleration energy. It is also shown that the wakefield amplitude is enhanced by increasing the slope of density in the inhomogeneous plasma.
Island nucleation and growth with anomalous diffusion in one-dimension
Authors: Sabbar Ehsan H. , Amar Jacques G.
Published: February 2017

Recently a general rate-equation (RE) theory of submonolayer island nucleation and growth was developed [J. G. Amar and M. Semaan, Phys. Rev. E 93, 062805 (2016)] which takes into account the critical island-size i, island fractal dimension df, substrate dimension d, and diffusion exponent μ, and good agreement with simulations was found for the case of irreversible growth corresponding to a critical island-size i=1 with d = 2. Here we present the results of simulations carried out in 1D (corresponding to d = 1) of island nucleation and growth with anomalous diffusion which were carried out for both the case of superdiffusion (μ>1) and subdiffusion (μ<1). Excellent agreement is found with the general RE theory for both irreversible growth (i=1) and reversible growth with i=2 for all 0≤μ≤2.
The effects of oblique incidences on the XB mode conversion in the electron cyclotron range of frequency
Authors: Jia Guozhang , Gao Zhe
Published: February 2017

The linear conversion from a fast extraordinary mode to a Bernstein mode (XB) in the electron cyclotron range of frequency is revisited numerically by using a simplified kinetic model. The corresponding wave equations are solved as a standard two-point boundary value problem, where the self-consistent boundary conditions are applied and the scattering coefficients are calculated accordingly. The numerical calculation of the XB conversion efficiency is compared with the analytical formula for the normal incidence (along the direction perpendicular to the equilibrium magnetic field and parallel to the density gradient), where a reasonable agreement is found. The effects of incident angles represented by refractive indexes on the conversion efficiency are analyzed. It is shown that as the incident angle deviates from the normal incidence, the efficiency of XB conversion decreases significantly. The results also indicate that the power loss in the XB process can be ascribed to the reflected fast extraordinary mode and the reflected-converted ordinary mode. The symmetry of the conversion efficiency about the incident angle is discussed, and the rigid restriction on the scale length of the density variation for effective XB conversions can be possibly alleviated through altering the injection direction in realistic experiments.
Electrically tunable all-dielectric optical metasurfaces based on liquid crystals
Authors: Komar Andrei , Fang Zheng , Bohn Justus , Sautter Jürgen , Decker Manuel , Miroshnichenko Andrey , Pertsch Thomas , Brener Igal , Kivshar Yuri S. , Staude Isabelle , Neshev Dragomir N.
Published: February 2017

We demonstrate electrical tuning of the spectral response of a Mie-resonant dielectric metasurface consisting of silicon nanodisks embedded into liquid crystals. We use the reorientation of nematic liquid crystals in a moderate applied electric field to alter the anisotropic permittivity tensor around the metasurface. By switching a control voltage “on” and “off,” we induce a large spectral shift of the metasurface resonances, resulting in an absolute transmission modulation of up to 75%. Our experimental demonstration of voltage control of dielectric metasurfaces paves the way for new types of electrically tunable metadevices, including dynamic displays and holograms.
Understanding the interfacial behavior of lysozyme on Au (111) surfaces with multiscale simulations
Authors: Samieegohar Mohammadreza , Ma Heng , Sha Feng , Jahan Sajib Md Symon , Guerrero-García G. Iván , Wei Tao
Published: February 2017

The understanding of the adsorption and interfacial behavior of proteins is crucial to the development of novel biosensors and biomaterials. By using bottom-up atomistic multiscale simulations, we study here the adsorption of lysozyme on Au(111) surfaces in an aqueous environment. Atomistic simulations are used to calculate the inhomogeneous polarization of the gold surface, which is induced by the protein adsorption, and by the presence of an interfacial layer of water molecules and monovalent salts. The corresponding potential of mean force between the protein and the gold surface including polarization effects is used in Langevin Dynamics simulations to study the time dependent behavior of proteins at finite concentration. These simulations display a rapid adsorption and formation of a first-layer of proteins at the interface. Proteins are initially adsorbed directly on the gold surface due to the strong protein-surface attractive interaction. A subsequent interfacial weak aggregation of proteins leading to multilayer build-up is also observed at long times.
Comparison of lipid and biodiesel properties of Chaetoceros muelleri cultured in deep sea water and surface sea water
Authors: Lin Cherng-Yuan , Wu Szu-Hsien
Published: February 2017

The growth rates, lipid characteristics, and fuel properties of fatty acid methyl esters (FAME) made from the microalgae cultured in deep sea water (DSW) were analyzed and compared with those made from the microalgae cultured in surface sea water (SSW). The mineral nutrients including nitrates, silicates, and phosphates contained in DSW were, respectively, 7.8, 4.6, and 5.2 times than those of the corresponding nutrients in SSW. The experimental results also show that the lipid content, growth rate, biomass formation, and production of fatty acid methyl ester (FAME) of the microalgae cultured in DSW were significantly greater than those of the microalgae cultured in SSW by 23.0%, 120.0%, 4.7%, and 9.5%, respectively. In addition, the microalgae cultured in DSW took additional 2 days to reach their maximum biomass quantity than those cultured in SSW. Biodiesel made from Chaetoceros muelleri grown in DSW had the highest content of saturated fatty acids and the lowest composition of mono-unsaturated fatty acids and iodine number among those three biodiesels studied here. DSW is thus a favorable medium for microalgae cultivation to generate lipid and biodiesel with adequate fuel properties.
Quantitative investigation of the inverse Rashba-Edelstein effect in Bi/Ag and Ag/Bi on YIG
Authors: Matsushima Masasyuki , Ando Yuichiro , Dushenko Sergey , Ohshima Ryo , Kumamoto Ryohei , Shinjo Teruya , Shiraishi Masashi
Published: February 2017

The inverse Rashba-Edelstein effect (IREE) is a spin conversion mechanism that recently attracts attention in spintronics and condensed matter physics. In this letter, we report an investigation of the IREE in Bi/Ag by using ferrimagnetic insulator yttrium iron garnet. We prepared two types of samples with opposite directions of the Rashba field by changing a stacking order of Bi and Ag. An electric current generated by the IREE was observed from both stacks, and an efficiency of spin conversion—characterized by the IREE length—was estimated by taking into account a number of contributions left out in previous studies. This study provides a further insight into the IREE spin conversion mechanism: important step towards achieving efficient spin-charge conversion devices.
Room temperature insulating ferromagnetism induced by charge transfer in ultrathin (110) La0.7Sr0.3MnO3 films
Authors: Quan Zhiyong , Wu Biao , Zhang Fei , Zhou Guowei , Zang Julu , Xu Xiaohong
Published: February 2017

The achievement of high temperature ferromagnetism in perovskite manganites has proved both fundamentally and technologically important for spintronics devices. However, high operating temperatures have not been achieved due to the depression of the Curie temperature and the rapid spin filtering efficiency loss, which are the main obstacles for practical applications. Here, we report unexpected room temperature insulating ferromagnetism in ultrathin (110) oriented La0.7Sr0.3MnO3 (LSMO) films. The relationships between room temperature ferromagnetism, charge transfer, and orbital occupancy are investigated, with X-ray absorption spectroscopy (XAS) and X-ray linear dichroism (XLD) measurements. Our results suggest that the room temperature insulating ferromagnetism is originated from super-exchange interaction between Mn2+ and Mn3+. The formation of Mn2+ ions is related to the charge transfer induced by oxygen vacancies. Moreover, a preferential orbital occupancy of eg(3z2-r2) in Mn3+ ions is crucial to the in-plane super-exchange coupling in ultrathin (110) LSMO films, resulting in insulating ferromagnetic behavior. This work may lead to the development of barrier materials in spin filter tunnel junctions and understanding of ferromagnetic coupling in insulating perovskite films.
Metal-insulator-metal transition in NdNiO3 films capped by CoFe2O4
Authors: Saleem M. S. , Song C. , Peng J. J. , Cui B. , Li F. , Gu Y. D. , Pan F.
Published: February 2017

Metal-insulator transition features as a transformation from a highly charge conductive state to another state where the charge conductivity is greatly suppressed when decreasing the temperature. Here, we demonstrate two consecutive transitions in NdNiO3 films with CoFe2O4 capping, in which the metal-insulator transition occurs at ∼85 K, followed by an unprecedented insulator-metal transition below 40 K. The emerging insulator-metal transition associated with a weak antiferromagnetic behavior is observed in 20 unit cell-thick NdNiO3 with more than 5 unit cell CoFe2O4 capping. Differently, the NdNiO3 films with thinner CoFe2O4 capping only exhibit metal-insulator transition at ∼85 K, accompanied by a strong antiferromagnetic state below 40 K. Charge transfer from Co to Ni, instead of from Fe to Ni, formulates the ferromagnetic interaction between Ni–Ni and Ni–Co atoms, thus suppressing the antiferromagnetic feature and producing a metallic conductive behavior. Furthermore, a phase diagram for the metal-insulator-metal transition in this system is drawn.
Predation of freshwater fish in environments with elevated carbon dioxide
Authors: Midway Stephen R. , Hasler Caleb T. , Wagner Tyler , Suski Cory D.
Published: February 2017

Carbon dioxide (CO2) in fresh-water environments is poorly understood, yet in marine environments CO2 can affect fish behaviour, including predator–prey relationships. To examine changes in predator success in elevated CO2, we experimented with predatory Micropterus salmoides and Pimephales promelas prey. We used a two-factor fully crossed experimental design; one factor was 4-day (acclimation) CO2 concentration and the second factor CO2 concentration during 20-min predation experiments. Both factors had three treatment levels, including ambient partial pressure of CO2 (pCO2; 0–1000 μatm), low pCO2 (4000–5000 μatm) and high pCO2 (8000–10000 μatm). Micropterus salmoides was exposed to both factors, whereas P. promelas was not exposed to the acclimation factor. In total, 83 of the 96P. promelas were consumed (n=96 trials) and we saw no discernible effect of CO2 on predator success or time to predation. Failed strikes and time between failed strikes were too infrequent to model. Compared with marine systems, our findings are unique in that we not only saw no changes in prey capture success with increasing CO2, but we also used CO2 treatments that were substantially higher than those in past experiments. Our work demonstrated a pronounced resiliency of freshwater predators to elevated CO2 exposure, and a starting point for future work in this area.
Determination of the physical drivers of Zostera seagrass distribution using a spatial autoregressive lag model
Authors: Hirst A. J. , Giri K. , Ball D. , Lee R. S.
Published: February 2017

Seagrass mapping has become a key tool in understanding the causes of change in seagrass habitats. The present study demonstrates a method for examining relationships between seagrass habitat polygons and environmental data generated by hydrodynamic, wave, catchment and dispersion models. Seagrass abundance data are highly spatially autocorrelated and this effect was corrected using a spatially simultaneous autoregressive lag model (SSARLM). The physical processes that determine the spatial distribution of seagrass in Port Phillip Bay, Australia, were investigated by examining the links between seagrass distribution and abundance and broadscale hydrodynamic (waves, currents), physical (light, depth, salinity and temperature) and catchment (nutrient and suspended sediment concentrations) processes. The SSARLM indicated that the distribution of Zostera spp. meadows is principally constrained by two physical thresholds, namely, wave height or exposure and light. The former excludes seagrasses from colonising wave-exposed coastlines, whereas the latter directly determines the depth profile of seagrasses through its influence on light availability. In total, 95% of all seagrass occurred within grid cells with a mean significant wave height of <0.38m and a mean percentage irradiance of >33% surface levels. By comparison, variation in water quality, represented by variables such as modelled total nitrogen, suspended solids or salinity, had little influence on seagrass distribution.
Hillslope-scale prediction of terrain and forest canopy effects on temperature and near-surface soil moisture deficit
Authors: Walsh Sean F. , Nyman Petter , Sheridan Gary J. , Baillie Craig C. , Tolhurst Kevin G. , Duff Thomas J.
Published: February 2017

Soil moisture has important effects on fuel availability, but is often assessed using drought indices at coarse spatial resolution, without accounting for the fine-scale spatial effects of terrain and canopy variation on forest floor moisture. In this study, we examined the spatial variability of air temperature, litter temperature and near-surface soil moisture (θ, 0–100 mm) using data from field experiments at 17 sites in south-east Australia, covering a range of topographic aspects and vegetation types, within climates from semiarid to wet montane. Temperatures and θ in mountainous environments were found to vary at much finer spatial scales than typical drought index grid dimensions (several kilometres). Using terrain elevation, local insolation ratio and plant area index, we developed semi-empirical microclimate models for air and litter temperatures, then used modelled temperatures as input into calculations of the Keetch–Byram Drought Index, a widely used index of soil moisture deficit. Drought index results based on predicted litter temperature were found to explain 91% of the spatial variation in near-surface soil moisture at our experimental sites. These results suggest the potential for routine hillslope-scale predictions of forest floor moisture status, which may be useful in the management of fire, particularly prescribed burning, in complex terrain.