bluuebunny/crossref_metadata_2025 huggingface dataset:
Ion-solvation structure and battery electrode characteristics of nonflammable organic electrolytes based on tris(trifluoroethyl)phosphate dissolving lithium salts
Authors: Todorov Yanko Marinov , Fujii Kenta , Yoshimoto Nobuko , Hirayama Daisuke , Aoki Masahiro , Mimura Hideyuki , Morita Masayuki
Published: November 2017

Different ion-solvation structures greatly influence the battery electrode characteristics in a nonflammable electrolyte system.
Design and chemical synthesis of eukaryotic chromosomes
Authors: Xie Ze-Xiong , Liu Duo , Li Bing-Zhi , Zhao Meng , Zeng Bo-Xuan , Wu Yi , Shen Yue , Lin Tao , Yang Ping , Dai Junbiao , Cai Yizhi , Yang Huanming , Yuan Ying-Jin
Published: November 2017

We reviewed the design, building, testing and debugging technologies and methodologies for synthesizing designer eukaryotic chromosomes and forecasted their applications.
Secondary metabolism in the lichen symbiosis
Authors: Calcott Mark J. , Ackerley David F. , Knight Allison , Keyzers Robert A. , Owen Jeremy G.
Published: November 2017

Lichens, which are defined by a symbiosis between a mycobiont (fungal partner) and a photobiont (photoautotrophic partner), are in fact complex assemblages of microorganisms that constitute a largely untapped source of bioactive secondary metabolites.
C–H nickellation of phenol-derived phosphinites: regioselectivity and structures of cyclonickellated complexes
Authors: Mangin Loïc P. , Zargarian Davit
Published: November 2017

Cyclonickellation of aryl phosphinites derived from substituted phenols is regioselective: high sensitivity to sterics favors nickellation at the less hindered C–H.
Interpretation and evolution of open-circuit voltage, recombination, ideality factor and subgap defect states during reversible light-soaking and irreversible degradation of perovskite solar cells
Authors: Tress Wolfgang , Yavari Mozhgan , Domanski Konrad , Yadav Pankaj , Niesen Bjoern , Correa Baena Juan Pablo , Hagfeldt Anders , Graetzel Michael
Published: November 2017

Insights into the interplay of different recombination mechanisms and their origins (bulk, surface) are provided comparing fresh, light-soaked and aged devices.
Multistep purification of cytochrome c PEGylated forms using polymer-based aqueous biphasic systems
Authors: Santos João H. P. M. , Carretero Gustavo , Coutinho João A. P. , Rangel-Yagui Carlota O. , Ventura Sónia P. M.
Published: November 2017

An efficient process of PEGylation and purification of different site-specific Cyt-c PEGylated forms was developed with high efficiency using polymer-based aqueous biphasic systems.
High-precision 41K/39K measurements by MC-ICP-MS indicate terrestrial variability of δ41K
Authors: Morgan Leah E. , Santiago Ramos Danielle P. , Davidheiser-Kroll Brett , Faithfull John , Lloyd Nicholas S. , Ellam Rob M. , Higgins John A.
Published: November 2017

Potassium isotopic compositions measured by MC-ICP-MS in cold-plasma, high-resolution mode indicate terrestrial variability in 41K/39K ratios.
Assessment of matrix effects associated with Fe isotope analysis using 266 nm femtosecond and 193 nm nanosecond laser ablation multi-collector inductively coupled plasma mass spectrometry
Authors: Zheng Xin-Yuan , Beard Brian L. , Johnson Clark M.
Published: November 2017

The nature of matrix effects during in situ Fe isotope analysis using fs- and ns-laser ablation (LA) was characterized and compared.
Supramolecular self-assembly of chiral polyimides driven by repeat units and end groups
Authors: Yan Jijun , Kang Chuanqing , Bian Zheng , Jin Rizhe , Ma Xiaoye , Gao Lianxun
Published: November 2017

Complementary aromatic π–π stacking and hydrogen bonding induce time-dependent chiroptical spectroscopic behaviours of l-phenylalaninate-derived chiral polyimide.
Crystal transition behaviors of CL-20 in polyether solid propellants plasticized by nitrate esters containing both HMX and CL-20
Authors: Zhou Shuiping , Pang Aimin , Tang Gen
Published: November 2017

Co-crystal of CL-20/HMX was formed in NEPE propellants with the co-existence of CL-20 and HMX after curing for two weeks.
First synthesis of pyrene-functionalized silatranes for mechanistic insights into their potential anti-parasitic and anti-oxidation activities
Authors: Singh Gurjaspreet , Singh Akshpreet , Singh Jasbhinder , Aulakh Darpandeep , Wriedt Mario , Espinosa Cristóbal , Esteban M. Angeles , Sehgal Rakesh , Goyal Kapil , Sinha Shweta
Published: November 2017

The known silatranes have attached substituents such as hydrogen, organyl, organoxy, aminoalkyl, thioorganyl, acyloxy, halogen, pseudohalogen, and other groups; however, their functionalization with any polycyclic aromatic hydrocarbon substituent is not recognized; this creates a niche in silatrane chemistry.
meta-Bridged calix[4]arenes prepared by Friedel–Crafts alkylation
Authors: Slavík P. , Dvořáková H. , Eigner V. , Lhoták P.
Published: November 2017

meta-Mercuration allowed the introduction of substituted hydroxymethyl groups that were intramolecularly cyclized to form a novel type of bridged calix[4]arenes.
Solid-state photochromic behavior of pyrazolone 4-phenylthiosemicarbazones
Authors: Che Yuanyuan , Liu Lang , Tang Yakun , Qiao Yuqian , Zhao Xianmei , Gao Shasha , Ding Sheng , Jia Dianzeng
Published: November 2017

Pyrazolone 4-phenylthiosemicarbazones show excellent solid-state photochromic properties, thermal stability and fatigue resistance upon the UV/Vis irradiation.
Investigation of the full reversal of selectivity in the reaction of aniline with 1,3-dichloro-1,3-bis(dimethylamino)vinamidinium salts
Authors: Tripathi Monika , Regnier Vianney , Lincheneau Christophe , Martin David
Published: November 2017

Changing the timing of the addition of triethylamine switches this reaction towards the formation of either a quinoline or a malonamidine.
#IHeartChemistryNCSU: free choice, content, and elements of science communication as the framework for an introductory organic chemistry project
Authors: Frohock Bram H. , Winterrowd Samantha T. , Gallardo-Williams Maria T.
Published: November 2017

Students in a large introductory organic chemistry class were given the freedom to choose an organic compound of interest and were challenged to develop an educational object (physical or digital) designed to be shared with the broader publicviasocial media. Analysis of the project results shows that most students appreciated the open nature of the assignment, and engaged in self-regulated learning by reflecting and improving on their educational object design along each step of the project. Subjects varied widely depending on the students’ personal interests, and many different educational objects were produced and shared using diverse social media outlets. As a result of this project, students reported positive outcomes including increased interest in organic chemistry and science in general as well as the acquisition of practical skills such as science communication and visual representation of science. These skills were perceived by students as being beneficial for future professional endeavors. This report describes the design and outcomes of the project, including the choice of subjects, representations, and social media channels.
Platinum-free, graphene based anodes and air cathodes for single chamber microbial fuel cells
Authors: Call Toby P. , Carey Tian , Bombelli Paolo , Lea-Smith David J. , Hooper Philippa , Howe Christopher J. , Torrisi Felice
Published: November 2017

In this work graphene-based aerogel anodes and graphene/stainless steel cathodes have been optimised as platinum-free electrodes in Rhodopseudomonas palustris microbial fuel cells, achieving a maximum power output of ∼3.5 W m−3.
More sustainable energy storage: lignin based electrodes with glyoxal crosslinking
Authors: Chaleawlert-umpon S. , Liedel C.
Published: November 2017

Crosslinking lignin on high surface area active carbon using glyoxal as a green crosslinker leads to truly sustainable electrodes with improved performance.
Preparation and characterization of gel polymer electrolytes using poly(ionic liquids) and high lithium salt concentration ionic liquids
Authors: Wang Xiaoen , Zhu Haijin , Girard Gaetan M. A. , Yunis Ruhamah , MacFarlane Douglas R. , Mecerreyes David , Bhattacharyya Aninda J. , Howlett Patrick C. , Forsyth Maria
Published: November 2017

Poly(ionic liquids)-based gel polymer electrolytes containing high lithium salt concentration ionic liquids are demonstrated.
Multi‐resolution modelling method based on time‐state‐machine in complex distribution network
Authors: Lv Chen , Sheng Wanxing , Liu Keyan , Dong Weijie , Meng Xiaoli
Published: November 2017

In order to apply the cyber‐physical system (CPS) co‐simulation method based on state cache to a complex distribution network (CDN), a physical model corresponding to multiple operating states should be proposed. As the different spatial resolution of the physical model leads to different performances of the cyber‐physical models, a multi‐resolution model based on time‐state‐machine is presented for CDN here. First, the operation process of CDN is divided into five operating states by using time‐state‐machine method, and the boundary conditions between states are qualitatively discussed. Second, three different spatial resolution physical models of CDN are built, and their simulation performances under different operating states are quantitatively analysed to form a multi‐resolution physical model of CDN. Finally, the multi‐resolution model of CDN is validated by use of a cyber‐physical co‐simulation example. Simulation results show that the multi‐resolution model is capable to automatically transmission from anyone operating state to another.
Self‐assembled triangular waveguide slot array for system‐on‐chip applications
Authors: Chen Ying , Lee Sae‐Won , Vaughan Rodney G.
Published: November 2017

New microelectronic fabrication techniques enable the creation of high‐performance on‐chip antennas by using new or modified antenna designs. A system's performance is normally improved by a high antenna gain which requires an electrically large aperture typically supporting an array. Consequently, array design is of particular interest for high‐performance on‐chip systems. The feed for an array is a challenge because it must be low loss while extending over the large aperture. A solution is the waveguide slot array which integrates antenna elements with a low‐loss feeding structure. This study presents a new slot array structure which is motivated by advanced microelectronic fabrication. It comprises a triangular waveguide as the array feed, and slots for the elements. This allows fabrication by a self‐assembly technique which lithographically controls the shape of a three‐dimensional structure. This process is complementary metal–oxide–semiconductor compatible, enabling radio and radar system‐on‐chip solutions. For production, the low mass of the structure makes it inherently robust, although hermetic packaging with a radio window akin to UV‐erasable eproms would be required (not included here). The design concept is demonstrated with a physical prototype operating at a low frequency. The fabrication concept is demonstrated by a physical on‐chip prototype, and its performance is assessed by simulation.
Low energy aware communication process in IoT using the green computing approach
Authors: Kallam Suresh , Madda Rajasekhara Babu , Chen Chi‐Yuan , Patan Rizwan , Cheelu Dhanaraj
Published: November 2017

The Internet of Things (IoT) is a ubiquitous network that interconnects and integrates the devices and cyberspace to enable the smart objects. It lays a platform to collect, process, and to analyse the data for monitoring and controlling the cyber–physical world by using IoT sensor devices. These sensor devices can be wired or wireless that connects to IoT. The wireless devices are battery‐operated devices, unlike wired devices. The energy reduction is critical for battery‐operated devices. The smart devices need an intelligent transmission that increases the life of the devices. There are difficulties in sensor management with regard to energy reduction by applying the energy‐efficient communication energy saved over IoT devices communication. Finally, the low energy aware communication process can enhance device life time in IoT. Least energy aware communication technique is a promising paradigm for IoT is reduced 30% communication overhead.
Development of frequency diverse array radar technology: a review
Authors: Basit Abdul , Khan Wasim , Khan Shafqatullah , Qureshi Ijaz Mansoor
Published: November 2017

Electronic beam steering with greater efficiency is a vibrant feature of a phased array antenna, but for all the range cells, it is fixed at a specific angle. To mitigate this problem, frequency diverse array (FDA) antenna was proposed. This study presents a review on the development of FDA technology in radar and navigation applications. FDA is different from a conventional phased array antenna radar in a sense that it uses a small frequency offset across the array, which helps to generate a range, angle and time‐dependent beam pattern. This pattern assures the energy transmission towards the desired angle and range cell. In addition, this study also focuses the research on getting range‐angle uncoupled beam patterns along with diverse hybrid cognitive FDA design, available in the literature, for improved radar performance.
Cost‐effective and novel regional navigation system using HEO/GEO and GEO/IGS Constellations
Authors: Malik Rameez Ahmed , Khan Mohammad Yousaf , Jaffer Ghulam , Rubab Nazish
Published: November 2017

Current navigation satellite systems (Global Positioning System (GPS), GLObal'naya NAvigatsionnaya Sputnikovaya Sistema (GLONASS) and BeiDou‐2) have enabled quality of life improvements on a global scale. The applications include in the fields of transportation, military, aviation and security etc. Annual business market value of Global Navigation Satellite System user equipment and related components has been estimated at billions of US dollars. To reap the benefits maximally, various countries are developing their Regional Navigation Satellite Systems (RNSSs). Independent RNSS guarantees uninterrupted and reliable services with an advantage of the customised coverage. This study presents the design of two constellation models, including a Highly Elliptical Orbit/Geostationary Orbit (HEO/GEO) and a Geostationary Orbit/Inclined Geosynchronous (GEO/IGS) constellation for Pakistan's regional navigation system. The performance analysis of the navigation ability of designed constellations is carried out by analysing various parameters such as number of satellites, Dilution of Precision and navigation accuracy in a constrained environment and comparing these parameters with the GPS using dynamic simulations. Navigation link budget of both constellations is theoretically calculated, verified and compared with that of the GPS. Parametric analysis proposes that HEO/GEO and GEO/IGS orbit‐based constellations can be adopted as replacement of the GPS for independent navigation within Pakistan.
Enhanced structural properties of In2O3 nanoparticles at lower calcination temperature synthesised by co‐precipitation method
Authors: Goh Kian Wei , Johan Mohd Rafie , Wong Yew Hoong
Published: November 2017

Indium oxide nanoparticles (In2O3 NPs) were formed by calcining the optimised as‐prepared indium hydroxide (In(OH)3) NPs. The as‐prepared In(OH)3 NPs were synthesised at optimal pH 10 through co‐precipitation method at various calcination temperatures (200, 300, 400, 500, 600°C) for 2 h. Characterisation of the samples was performed by thermogravimetric (TGA and differential thermal, DTA) analysis, high‐resolution transmission electron microscope (HRTEM), X‐ray diffractometer (XRD), Fourier transform infrared spectroscopy, and Raman spectroscopy. The complete conversion to In2O3 NPs was reached at 300°C. Besides, the crystallite size of In2O3 NPs calculated by William‐Hall equation had the same trend with the values obtained from Scherrer equation. The HRTEM images also showed that the size of In2O3 NPs was within the range of 15–28 nm. Clearly, their work confirmed that the smallest In2O3 NPs (15 nm) with homogenous particle distribution were formed at a lower calcination temperature of 300°C.
Jugend und Sport
Authors: Goossens Lode
Published: November 2017

VERLETZUNGSPRÄVENTION Junge Menschen im Sport fördern, Überlastungen
vermeiden und so die Freude an der Bewegung bis ins hohe Alter behalten – das
ist ein Ziel, das sowohl Eltern als auch Trainer und Sportvereine verbindet.
Gerade verletzte Jugendliche neigen jedoch dazu, den Sport aus ihrem Leben zu
streichen. Ein verantwortungsvoller Umgang unterstützt junge Talente in ihrer
sportlichen Entwicklung und kann so dieses Dilemma verhindern.
Cyclopia Extracts Enhance Th1-, Th2-, and Th17-type T Cell Responses and Induce Foxp3+ Cells in Murine Cell Culture
Authors: Murakami Shiho , Miura Yutaka , Hattori Makoto , Matsuda Hiroshi , Malherbe Christiaan , Muller Christo , Joubert Elizabeth , Yoshida Tadashi
Published: November 2017

Cyclopia genistoides, one of the traditional South African medicinal plants, and other species of the same genus offer noteworthy phenolic profiles, in particular high levels of the anti-allergic xanthone mangiferin. Hot water and 40% ethanol-water (v/v) extracts, prepared from C. genistoides, Cyclopia subternata, and Cyclopia maculata, were tested for immune-regulating activity in vitro using murine splenocytes and mesenteric lymph node cells. The 40% ethanol-water extracts of C. genistoides and C. subternata significantly enhanced production of several types of cytokines, including IL-4, IL-17, and IFN-γ, by antigen-stimulated splenocytes. A concentration-dependent response was observed, noticeably for IFN-γ production. The activity of the extracts did not correlate with the content of any of the major phenolic compounds, indicative that other extract constituents also play a role in immunomodulation. Additionally, the increased ratio of CD4+CD25+Foxp3+ Treg cells to total CD4+ cells indicated induction of Foxp3+ cells when mesenteric lymph node cells were cultured in the presence of these two extracts. This study is the first reporting immunostimulatory activity for Cyclopia, which are widely consumed as the herbal tea known as honeybush, underpinning further investigations into the potential use of its extracts as adjuvants for mucosal immunotherapy.
Three-dimensional reconstruction of neutron, gamma-ray, and x-ray sources using spherical harmonic decomposition
Authors: Volegov P. L. , Danly C. R. , Fittinghoff D. , Geppert-Kleinrath V. , Grim G. , Merrill F. E. , Wilde C. H.
Published: November 2017

Neutron, gamma-ray, and x-ray imaging are important diagnostic tools at the National Ignition Facility (NIF) for measuring the two-dimensional (2D) size and shape of the neutron producing region, for probing the remaining ablator and measuring the extent of the DT plasmas during the stagnation phase of Inertial Confinement Fusion implosions. Due to the difficulty and expense of building these imagers, at most only a few two-dimensional projections images will be available to reconstruct the three-dimensional (3D) sources. In this paper, we present a technique that has been developed for the 3D reconstruction of neutron, gamma-ray, and x-ray sources from a minimal number of 2D projections using spherical harmonics decomposition. We present the detailed algorithms used for this characterization and the results of reconstructed sources from experimental neutron and x-ray data collected at OMEGA and NIF.
Ultraviolet out-of-band radiation studies in laser tin plasma sources
Authors: Parchamy Homaira , Szilagyi John , Masnavi Majid , Richardson Martin
Published: November 2017

Out-of-band long wavelength emission measurements from high power, high-repetition-rate extreme-ultra-violet lithography (EUVL) laser plasma sources are imperative to estimating heat deposition in EUV mirrors, and the impact of short wavelength light transported through the imaging system to the wafer surface. This paper reports a series of experiments conducted to measure the absolute spectral irradiances of laser-plasmas produced from planar tin targets over the wavelength region of 124 to 164 nm by 1.06 μm wavelength, 10 ns full-width-at-half-maximum Gaussian laser pulses. The use of spherical targets is relevant to the EUVL source scenario. Although plasmas produced from planar surfaces evolve differently, there is a close similarity to the evolution of current from 10.6 μm CO2 laser EUVL sources, which use a pre-pulse from a lower energy solid-state laser to melt and reform an initial spherical droplet into a thin planar disc target. The maximum of radiation conversion efficiency in the 124–164 nm wavelength band (1%/2πsr) occurs at the laser intensity of 1010 W cm−2. A developed collisional-radiative model reveals the strong experimental spectra that originate mainly from the 4d105p2-4d105s5p, 4d105p-4d105s resonance lines, and 4d95p-4d95s unresolved transition arrays from Sn III, Sn IV, and Sn V ions, respectively. The calculated conversion efficiencies using a 2D radiation-hydrodynamics model are in agreement with the measurements. The model predicts the out-of-band (100–400 nm) radiation conversion efficiencies generated by both 1.06 and 10.6 μm pulses. The 10.6 μm laser pulse produces a higher conversion efficiency (12%/2πsr) at the lower laser intensity of 109 W cm−2.
Quantification of intergranular exchange coupling in CoPtCr-based perpendicular recording media via ferromagnetic resonance measurements
Authors: Richardson Daniel , Srinivasan Kumar , Katz Sidney , Wu Mingzhong
Published: November 2017

Intergranular exchange fields in CoPtCr granular media materials were quantified through ferromagnetic resonance measurements in various magnetic states. The data indicate that the exchange field in CoPtCr granular films with no oxide segregant is comparable to the saturation magnetization of the films. With an introduction of a SiO2 segregant, however, the exchange field decreases. A 30% volume fraction of the segregant reduces the strength of the intergranular exchange coupling to zero.
Demixing of active particles in the presence of external fields
Authors: Kumari Sunita , Nunes André S. , Araújo Nuno A. M. , Telo da Gama Margarida M.
Published: November 2017

Self-propelled active particles are inherently out of equilibrium as they collect energy from their surroundings and transform it into directed motion. A recent theoretical study suggests that binary mixtures of active particles with distinct effective diffusion coefficients exhibit dynamical demixing when their diffusion coefficients differ by more than one order of magnitude. Here, we show that this difference may be reduced drastically in the presence of external fields even when the response to the field is the same for both species. We investigate this demixing as a function of the ratio of the diffusion coefficients and discuss the implications of the results for active systems.
Thermoelectric band engineering: The role of carrier scattering
Authors: Witkoske Evan , Wang Xufeng , Lundstrom Mark , Askarpour Vahid , Maassen Jesse
Published: November 2017

Complex electronic band structures, with multiple valleys or bands at the same or similar energies, can be beneficial for thermoelectric performance, but the advantages can be offset by inter-valley and inter-band scattering. In this paper, we demonstrate how first-principles band structures coupled with recently developed techniques for rigorous simulation of electron-phonon scattering provide the capabilities to realistically assess the benefits and trade-offs associated with these materials. We illustrate the approach using n-type silicon as a model material and show that intervalley scattering is strong. This example shows that the convergence of valleys and bands can improve thermoelectric performance, but the magnitude of the improvement depends sensitively on the relative strengths of intra- and inter-valley electron scattering. Because anisotropy of the band structure also plays an important role, a measure of the benefit of band anisotropy in the presence of strong intervalley scattering is presented.
Nonlinear dynamics of an elliptic vortex embedded in an oscillatory shear flow
Authors: Ryzhov Eugene A.
Published: November 2017

The nonlinear dynamics of an elliptic vortex subjected to a time-periodic linear external shear flow is studied numerically. Making use of the ideas from the theory of nonlinear resonance overlaps, the study focuses on the appearance of chaotic regimes in the ellipse dynamics. When the superimposed flow is stationary, two general types of the steady-state phase portrait are considered: one that features a homoclinic separatrix delineating bounded and unbounded phase trajectories and one without a separatrix (all the phase trajectories are bounded in a periodic domain). When the external flow is time-periodic, the ensuing nonlinear dynamics differs significantly in both cases. For the case with a separatrix and two distinct types of phase trajectories: bounded and unbounded, the effect of the most influential nonlinear resonance with the winding number of 1:1 is analyzed in detail. Namely, the process of occupying the central stability region associated with the steady-state elliptic critical point by the stability region associated with the nonlinear resonance of 1:1 as the perturbation frequency gradually varies is investigated. A stark increase in the persistence of the central regular dynamics region against perturbation when the resonance of 1:1 associated stability region occupies the region associated with the steady-state elliptic critical point is observed. An analogous persistence of the regular motion occurs for higher perturbation frequencies when the corresponding stability islands reach the central stability region associated with the steady-state elliptic point. An analysis for the case with the resonance of 1:2 is presented. For the second case with only bounded phase trajectories and, therefore, no separatrix, the appearance of much bigger stability islands associated with nonlinear resonances compared with the case with a separatrix is reported.
A study on the plasticity of soda-lime silica glass via molecular dynamics simulations
Authors: Urata Shingo , Sato Yosuke
Published: November 2017

Molecular dynamics (MD) simulations were applied to construct a plasticity model, which enables one to simulate deformations of soda-lime silica glass (SLSG) by using continuum methods. To model the plasticity, stress induced by uniaxial and a variety of biaxial deformations was measured by MD simulations. We found that the surfaces of yield and maximum stresses, which are evaluated from the equivalent stress-strain curves, are reasonably represented by the Mohr-Coulomb ellipsoid. Comparing a finite element model using the constructed plasticity model to a large scale atomistic model on a nanoindentation simulation of SLSG reveals that the empirical method is accurate enough to evaluate the SLSG mechanical responses. Furthermore, the effect of ion-exchange on the SLSG plasticity was examined by using MD simulations. As a result, it was demonstrated that the effects of the initial compressive stress on the yield and maximum stresses are anisotropic contrary to our expectations.
Benchmark CCSD-SAPT study of rare gas dimers with comparison to MP-SAPT and DFT-SAPT
Authors: Shirkov Leonid , Sladek Vladimir
Published: November 2017

Symmetry-adapted perturbation theory (SAPT) based on coupled cluster approach with single and double excitations (CCSD) treatment of intramonomer electron correlation effects was applied to study rare gas homodimers from He2 to Kr2. The obtained benchmark CCSD-SAPT energies, including cumulant contributions to first order exchange and second-order exchange-induction terms, were then compared to their counterparts found using other methods—MP-SAPT based on many-body Møller-Plesset perturbation theory and DFT-SAPT based on density functional theory. The SAPT terms up to the second-order were calculated with the basis sets close to the complete basis set at the large range of interatomic distances R. It was shown that overestimation of the binding energies De found with DFT-SAPT reported in the work of Shirkov and Makarewicz [J. Chem. Phys. 142, 064102 (2015)] for Ar2 and Kr2 is mostly due to underestimation of the exchange energy Eexch(1) when comparing to the CCSD-SAPT benchmark. The CCSD-SAPT potentials were found to give the following values of the dissociation energies D0: 0.0006 cm−1 for He2, 16.71 cm−1 for Ne2, 85.03 cm−1 for Ar2, and 129.81 cm−1 for Kr2, which agree well with the values found from previously reported highly accurate ab initio supermolecular potentials and experimental data. The long-range dispersion coefficients C2n up to n = 6 that give the dispersion energy asymptotically equivalent to its SAPT counterpart were calculated from dynamic multipole polarizabilities at different levels of theory.
Role of indium tin oxide electrode on the microstructure of self-assembled WO3-BiVO4 hetero nanostructures
Authors: Song Haili , Li Chao , Van Chien Nguyen , Dong Wenxia , Qi Ruijuan , Zhang Yuanyuan , Huang Rong , Chu Ying-Hao , Duan Chun-Gang
Published: November 2017

Self-assembled WO3-BiVO4 nanostructured thin films were grown on a (001) yttrium stabilized zirconia (YSZ) substrate by the pulsed laser deposition method with and without the indium tin oxide (ITO) bottom electrode. Their microstructures including surface morphologies, crystalline phases, epitaxial relationships, interface structures, and composition distributions were investigated by scanning electron microscopy, high-resolution transmission electron microscopy, and X-ray energy dispersive spectroscopy. In both samples, WO3 formed nanopillars embedded into the monoclinic BiVO4 matrix with specific orientation relationships. In the sample with the ITO bottom electrode, an atomically sharp BiVO4/ITO interface was formed and the orthorhombic WO3 nanopillars were grown on a relaxed BiVO4 buffer layer with a mixed orthorhombic and hexagonal WO3 transition layer. In contrast, a thin amorphous layer appears at the interfaces between the thin film and the YSZ substrate in the sample without the ITO electrode. In addition, orthorhombic Bi2WO6 lamellar nanopillars were formed between WO3 and BiVO4 due to interdiffusion. Such a WO3-Bi2WO6-BiVO4 double heterojunction photoanode may promote the photo-generated charge separation and further improve the photoelectrochemical water splitting properties.
Silicene spintronics: Fe(111)/silicene system for efficient spin injection
Authors: Zhou Jiaqi , Bournel Arnaud , Wang Yin , Lin Xiaoyang , Zhang Yue , Zhao Weisheng
Published: November 2017

Silicene is an emerging 2D material with advantages of high carrier mobility, compatibility with the silicon-based semiconductor industry, and the tunable gap by a vertical electrical field due to the buckling structure. In this work, we report a first-principles investigation on the spin injection system, which consists of a Fe(111)/silicene stack as the spin injector and pure silicene as the spin channel. An extremely high spin injection efficiency (SIE) close to 100% is achieved. The partial density of states of Fe layers in the Fe(111)/silicene stack shows that spin-down states dominate above the Fermi level, resulting in a negligible spin-up current and high SIE. The transmission spectra have been investigated to analyze the spin-resolved properties. The spin injection system based on silicene is promising for the efficient silicon-based spintronics devices such as switching transistors.
Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems
Authors: Huntington Lee M. J. , Krupička Martin , Neese Frank , Izsák Róbert
Published: November 2017

The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Photo-spin voltaic effect and photo-magnetoresistance in proximized platinum
Authors: Li D. , Ruotolo A.
Published: November 2017

Spin orbit coupling in heavy metals allows the conversion of unpolarized light into an open-circuit voltage. We experimentally prove that this photo-spin voltaic effect is due to photo-excitation of carriers in the proximized layer and can exist for light in the visible range. While carrying out the experiment, we discovered that, in closed-circuit conditions, the anisotropic magnetoresistance of the proximized metal is a function of the light intensity. We name this effect photo-magnetoresistance. A magneto-transport model is presented that describes the change in magnetoresistance as a function of the light intensity.
Field-effect enhanced triboelectric colloidal quantum dot flexible sensor
Authors: Meng Lingju , Xu Qiwei , Fan Shicheng , Dick Carson R. , Wang Xihua
Published: November 2017

Flexible electronics, which is of great importance as fundamental sensor and communication technologies for many internet-of-things applications, has established a huge market encroaching into the trillion-dollar market of solid state electronics. For the capability of being processed by printing or spraying, colloidal quantum dots (CQDs) play an increasingly important role in flexible electronics. Although the electrical properties of CQD thin-films are expected to be stable on flexible substrates, their electrical performance could be tuned for applications in flexible touch sensors. Here, we report CQD touch sensors employing polydimethylsiloxane (PDMS) triboelectric films. The electrical response of touching activity is enhanced by incorporating CQD field-effect transistors into the device architecture. Thanks to the use of the CQD thin film as a current amplifier, the field-effect CQD touch sensor shows a fast response to various touching materials, even being bent to a large curvature. It also shows a much higher output current density compared to a PDMS triboelectric touch sensor.
Carbon-nanotube-templated deposition of amorphous aluminum oxide with linear photo transmittance
Authors: Lan Zhuyao , Zhang Xin , Zhang Haiyan , Ye Xiang , Zhang Xiaohua
Published: November 2017

Atomic layer deposition on free-standing carbon nanotube (CNT) sheets produced highly amorphous Al2O3 nanostructures. The hybrid sheets maintained amorphousness for Al2O3 at 700 °C and robustness as well by thermally decomposing the CNTs. Higher temperatures (above 1000  °C) induced crystalline transformations into γ- and α Al2O3 phases. As each amorphous structure could contribute an absorption peak, the hybrid sheets with a mixture of amorphousness interestingly showed a linear photo-transmittance/absorbance when increasing the wavelength from 200 to 800 nm.
Enhanced magnetization and anisotropy in Mn-Ga thin films grown on LSAT
Authors: Karel J. , Casoli F. , Nasi L. , Lupo P. , Sahoo R. , Ernst B. , Markou A. , Kalache A. , Cabassi R. , Albertini F. , Felser C.
Published: November 2017

Epitaxial thin films of MnxGa1−x (x = 0.70, 0.74) grown on single crystal (LaAlO3)0.3(Sr2TaAlO6)0.7 [LSAT] substrates exhibit an enhanced magnetic moment and magnetic anisotropy in comparison to films of the same composition grown epitaxially on SrTiO3 [STO] single crystal substrates. Atomic and magnetic force microscopy revealed films exhibiting uniform grains and magnetic domain structures, with only minor differences between the films grown on different substrates. High resolution transmission electron microscopy on the x = 0.74 sample grown on LSAT showed a well-ordered, faceted film structure with the tetragonal c-axis oriented out of the film plane. Further, misfit dislocations, accommodating the lattice mismatch, were evidenced at the film/substrate interface. The out of plane c lattice parameter is larger for all x in the films grown on LSAT, due to the smaller substrate lattice parameter compared to STO. The increase in c generates a larger distortion of the tetragonal lattice which promotes the enhanced magnetization and magnetocrystalline anisotropy. These results indicate that LSAT is a promising substrate for realizing highly tailored magnetic properties for future spintronic applications not only in MnxGa1−x but also in the broader class of tetragonal Mn-Z-Ga (Z = transition metal) materials.
Grasping force hysteresis compensation of a piezoelectric-actuated wire clamp with a modified inverse Prandtl-Ishlinskii model
Authors: Liang Cunman , Wang Fujun , Tian Yanling , Zhao Xingyu , Zhang Dawei
Published: November 2017

This paper presents the grasping force hysteresis compensation of a piezoelectric-actuated wire clamp with a modified hysteresis model. Considering dynamic characteristics of the wire clamp, a modified inverse Prandtl-Ishlinskii (MIPI) hysteresis model is developed to improve the hysteresis modeling accuracy. The proposed MIPI model is composed of a P-I model and a dynamic model which are connected in parallel. The proposed hysteresis model has the advantage of high modeling accuracy with a concise identification process, which means the step by step identification is not needed here. Experiments on grasping force hysteresis compensation with a feedforward controller are carried out based on the developed MIPI model. The grasping force error in steady state lies in ±8.17 mN, while the maximum percentage and root mean square percentage of the grasping force error are 2.93% and 0.92%, respectively. The results show that the proposed hysteresis model is efficient and the wire clamp exhibits good performance with the feedforward controller. Therefore high frequency grasping operations can be realized based on the proposed MIPI hysteresis model.
Localization effects in the disordered Ta interlayer of multilayer Ta–FeNi films: Evidence from dc transport and spectroscopic ellipsometry study
Authors: Kovaleva N. N. , Chvostova D. , Pacherova O. , Fekete L. , Kugel K. I. , Pudonin F. A. , Dejneka A.
Published: November 2017

Using dc transport and wide-band spectroscopic ellipsometry techniques, we study localization effects in the disordered metallic Ta interlayer of different thicknesses in the multilayer films (MLFs) (Ta–FeNi)N grown by rf sputtering deposition. In the grown MLFs, the FeNi layer was 0.52 nm thick, while the Ta layer thickness varied between 1.2 and 4.6 nm. The Ta layer dielectric function was extracted from the Drude-Lorentz simulation. The dc transport study of the MLFs implies non-metallic (dρ/dT<0) behavior, with negative temperature coefficient of resistivity (TCR). The TCR absolute value increases upon increasing the Ta interlayer thickness, indicating enhanced electron localization. With that, the free charge carrier Drude response decreases. Moreover, the pronounced changes occur in the extended spectral range, involving the higher-energy Lorentz bands. The Drude dc conductivity drops below the weak localization limit for the thick Ta layer. The global band structure reconstruction may indicate the formation of a nearly localized many-body electron state.
Nanoindentation data analysis of loading curve performed on DLC thin films: Effect of residual stress on the elasto-plastic properties
Authors: Ouchabane M. , Dublanche-Tixier Ch. , Dergham D.
Published: November 2017

The present work is a contribution to the understanding of the mechanical behavior of DLC thin films through nanoindentation tests. DLC films of different thicknesses deposited by the PECVD process on a silicon substrate contain high residual compressive stresses when they are very thin and the stresses become relatively low and more relaxed as the film thickens. These different levels of residual stress influence the values of hardness (H) and Young's modulus (E) obtained when probing the film-substrate system by nanoindentation. It is observed that the DLC layers exhibit different mechanical behaviors even when they are deposited under the same conditions. It is proposed that the compressive stress induces structural modifications resulting in modifying the elasto-plastic properties of each thin film-substrate system. Data analysis of the loading curve can provide information on the elasto-plastic properties of DLC thin films, particularly the stiffness (S) and Er2/H, as a function of residual compressive stresses. The structural changes induced by residual stresses were probed by using Raman spectroscopy and correlated to the mechanical properties.
Key lessons for designing health literacy professional development courses
Authors: Naccarella Lucio , Murphy Bernice
Published: November 2017

Health literacy courses for health professionals have emerged in response to health professionals’ perceived lack of understanding of health literacy issues, and their failure to routinely adopt health literacy practices. Since 2013 in Victoria, Australia, the Centre for Culture, Ethnicity and Health has delivered an annual health literacy demonstration training course that it developed. Course development and delivery partners included HealthWest Partnership and cohealth. The courses are designed to develop the health literacy knowledge, skills and organisational capacity of the health and community services sector in the western metropolitan region of Melbourne. This study presents key learnings from evaluation data from three health literacy courses using Wenger’s professional educational learning design framework. The framework has three educational learning architecture components (engagement, imagination and alignment) and four educational learning architecture dimensions (participation, emergent, local/global, identification). Participatory realist evaluation approaches and qualitative methods were used. The evaluations revealed that the health literacy courses are developing leadership in health literacy, building partnerships among course participants, developing health literacy workforce knowledge and skills, developing ways to use and apply health literacy resources and are serving as a catalyst for building organisational infrastructure. Although the courses were not explicitly developed or implemented using Wenger’s educational learning design pedagogic features, the course structure (i.e. facilitation role of course coordinators, providing safe learning environments, encouraging small group work amongst participants, requiring participants to conduct mini-projects and sponsor organisation buy-in) provided opportunities for engagement, imagination and alignment. Wenger’s educational learning design framework can inform the design of future key pedagogic features of health literacy courses.

What is known about the topic?
Health professionals are increasingly participating in health literacy professional development courses.

What does this paper add?
This paper provides key lessons for designing health literacy professional development courses by reflecting upon Wenger’s professional educational learning design framework.

What are the implications for practitioners?
To ensure health professionals are receiving evidence-informed health literacy professional education, we encourage future health literacy courses be designed, implemented and evaluated using existing professional educational learning design frameworks.
Anatomy and function of the root system of bromeliad Nidularium minutum
Authors: Carvalho José L. , Hayashi Adriana H. , Kanashiro Shoey , Tavares Armando R.
Published: November 2017

The root anatomy of bromeliad Nidularium minutum Mez was studied and the efficiency of root system in contributing to the growth, development and mineral uptake of the species evaluated. To accomplish this analysis, four treatments were applied as follows: (i) control plants with 5 mL H2O on substrate and 5 mL H2O into tank; (ii) plants supplied with nutrients to the tank with 5 mL H2O on substrate and 5 mL Hoagland and Arnon solution into tank; (iii) plants supplied with nutrients to the roots with 5 mL HA on substrate and 5 mL H2O into tank; and (iv) plants supplied with nutrients to the tank and roots with 5 mL HA on substrate and 5 mL HA into tank. Biometric variables and biomass were measured. Contents of macro- and micronutrients were evaluated in leaves, and the anatomical structure of roots was analysed. Structurally, the roots possess multiseriate epidermis, termed velamen, which is typical in Orchidaceae and other families for taking up water and nutrients. Plants supplied with nutrients to the roots had higher values than control plants for fresh and dry mass of stems, leaves and total (leaves + stems + roots), besides being more efficient than plants supplied with nutrients to the tank for nitrogen uptake. These results indicate that root system of N. minutum is very efficient for nutrients uptake when compared with the tank contributing to plant growth and development, most likely assisted by the presence of velamen.
Review and outlook for agromineral research in agriculture and climate mitigation
Authors: Zhang Guanru , Kang Jinting , Wang Tianxing , Zhu Chen
Published: November 2017

Agrominerals are finely ground rocks and minerals used as low-cost fertilisers, and they have received more attention in recent years as sustainable development and climate change mitigation have come to the forefront of societal concerns. Here, we summarise progress in agromineral research over the last 20 years, and discuss the challenges and opportunities of this discipline. The idea of agrominerals has been around since the early 19th century. However, widespread application is subject to economic practicality. In recent years, two big trends have dominated agromineral research. First, some global warming mitigation strategies, such as ‘enhanced chemical weathering’ and bio-energy carbon capture and storage call for the application of rock powders in arable land on a massive scale. This gives agromineral research an urgency and significance. Second, advances in knowledge of mineral weathering kinetics are poised to transform predictions of agronomic effectiveness from mere empirical studies to more quantitative evaluation. We now have a much better understanding of the factors that influence weathering and nutrient release rates. We forecast that rapid advances in some areas of biogeochemistry will enable advances in the study of agrominerals. In particular, we will be able to measure weathering and nutrient release rates at the field scale, and ultimately to predict kinetic processes of mineral dissolution or precipitation in soil–water–plant systems and the cycling of nutrients and toxic elements in agricultural land.
A rapid prediction technology for the outburst risk of coal uncovered in crosscuts and shafts and its application in the Panyi Coal Mine in Huainan, China
Authors: Chen Yujia , Li Xiaowei , Tang Jun , Yang Dingding , Jiang Chenglin
Published: November 2017

In this study, we propose a set of rapid prediction technologies for the outburst risk of coal uncovering in crosscuts and shafts (CUCS). These technologies are needed because of the ideal model to uncover coal in crosscuts and the law that coal seam outburst intensity increases as the initial expansion energy of released gas (IEERG) increases. Our technologies include rapid coal seam gas pressure determination under complex geological conditions, complete coal-core coring and the IEERG measurement. We successfully applied these technologies in the Panyi Coal Mine in Huainan. The field application results demonstrated that these technologies could accurately and rapidly measure coal seam gas pressure, greatly minimize human damages to coal samples in the coal coring process, and accurately predict outburst risks in CUCS.