bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis and characterization of neutral and cationic aluminum complexes supported by a furfuryl-containing aminophenolate ligand for ring-opening polymerization of ε-caprolactone
Authors: Kiriratnikom Jiraya , Chotchatchawankul Sucheewin , Haesuwannakij Setsiri , Kiatisevi Supavadee , Phomphrai Khamphee
Published: April 2018

Mononuclear aluminum complexes supported by novel furfuryl-containing aminophenolate ligand are reported along with CL polymerization.
α,β-Diaryl unsaturated ketones via palladium-catalyzed ring-opening of cyclopropenones with organoboronic acids
Authors: Shan Lidong , Wu Ge , Liu Miaochang , Gao Wenxia , Ding Jinchang , Huang Xiaobo , Wu Huayue
Published: April 2018

Palladium-catalyzed ring-opening acylation of cyclopropenones with organoboronic acids (aryl and vinylboronic acids) at room temperature has been developed to synthesise α,β-diaryl unsaturated ketones with good yields and excellent stereospecificity.
TiN nanosheet arrays on Ti foils for high-performance supercapacitance
Authors: Wang Cong , Zhou Peng , Wang Zeyan , Liu Yuanyuan , Wang Peng , Qin Xiaoyan , Zhang Xiaoyang , Dai Ying , Whangbo Myung-Hwan , Huang Baibiao
Published: April 2018

Mesoporous TiN nanostructures were fabricated directly on Ti foils, which can be used as an electrode directly. The specific capacitance at the current of 0.5 A g−1 reaches 81.63 F g−1, and the capacitance retention is still 100% after 2500 cycles.
Electrostatic trapping of polysulfides enabled by imidazolium-based ionic polymers for high-energy-density lithium–sulfur batteries
Authors: Cheng Zhibin , Pan Hui , Xiao Zhubing , Chen Dejian , Li Xiaoju , Wang Ruihu
Published: April 2018

A new lithium polysulfide (PS) trapping strategy based on electrostatic attraction between imidazolium groups and PSs has been demonstrated. Simple introduction of main-chain imidazolium-based ionic polymers into sulfur cathodes results in effective suppression of the PS shuttle effect, thus significantly improving cycling stability of lithium–sulfur batteries.
Imprinted MoS2 achieve highly efficient self-separative molecule extraction
Authors: Huang Qizhang , Chen Peili , Fang Yueyun , Liu Pengyi , Shi Jifu , Xu Gang
Published: April 2018

Imprinted MoS2 with solvent identification exhibits a rapid molecule extraction and self-separation from one phase to the other phase.
Synthesis of Janus Au nanorods/polydivinylbenzene hybrid nanoparticles for chemo-photothermal therapy
Authors: Wang Yanming , Ji Xin , Pang Peng , Shi Yunfeng , Dai Jian , Xu Jiake , Wu Jianping , Kirk Thomas Brett , Xue Wei
Published: April 2018

Janus hybrid nanoparticles synthesized through seeded dispersion polymerization show excellent drug loading capacity and chemo-photothermal effects for anti-tumour treatment.
Exosomes separated based on the “STOP” criteria for tumor-targeted drug delivery
Authors: Qi Hongzhao , Yang Lijun , Li Xueping , Zhan Qi , Han Donglin , Zhao Jin , Hou Xin , Yuan Xubo
Published: April 2018

A new exosome-related drug delivery vehicle was explored based on the “STOP” criteria, dramatically promoting the clinical translation of exosomes.
Impact of the use of sterically congested Ir(iii) complexes on the performance of light-emitting electrochemical cells
Authors: Hierlinger Claus , Trzop Elzbieta , Toupet Loïc , Ávila Jorge , La-Placa Maria-Grazia , Bolink Henk J. , Guerchais Véronique , Zysman-Colman Eli
Published: April 2018

A family of sterically congested cationic Ir(iii) complexes is reported.
Subarray‐based time‐delay low sidelobes methods for space‐time coding array
Authors: Lan Lan , Liao Guisheng , Xu Jingwei , Zhu Shengqi , Wang Zhirui
Published: April 2018

A space‐time coding array (STCA) system transmits an identical waveform with a small time offset across the array elements. It shares the characteristics of high angular resolution and instant wide angular coverage, leading to the low probability of interception as seen in the traditional multiple‐input and multiple‐output radar. Angle‐time two‐dimensional matched filter is required in the STCA. However, the sidelobe level (SLL) of the multi‐dimensional ambiguity function in the range and angle domains is not as low as that desired in practical applications and the range resolution decreases as the number of elements increases. Here, two kinds of subarray‐based time‐delay methods are proposed to improve the resolution and reduce the SLL of the ambiguity function for STCA. Both the regular and irregular subarrays are considered, which increase the degrees of freedom and thus enhance the range resolution. Moreover, the SLL of the ambiguity function is reduced. Simulation results are provided to demonstrate the effectiveness of the proposed methods.
Formation of the terrestrial planets in the solar system around 1 au via radial concentration of planetesimals
Authors: Ogihara Masahiro , Kokubo Eiichiro , Suzuki Takeru K. , Morbidelli Alessandro
Published: April 2018

Context. No planets exist inside the orbit of Mercury and the terrestrial planets of the solar system exhibit a localized configuration. According to thermal structure calculation of protoplanetary disks, a silicate condensation line (~1300 K) is located around 0.1 au from the Sun except for the early phase of disk evolution, and planetesimals could have formed inside the orbit of Mercury. A recent study of disk evolution that includes magnetically driven disk winds showed that the gas disk obtains a positive surface density slope inside ~1 au from the central star. In a region with positive midplane pressure gradient, planetesimals undergo outward radial drift.

Aims. We investigate the radial drift of planetesimals and type I migration of planetary embryos in a disk that viscously evolves with magnetically driven disk winds. We show a case in which no planets remain in the close-in region.

Methods. Radial drifts of planetesimals are simulated using a recent disk evolution model that includes effects of disk winds. The late stage of planet formation is also examined by performing N-body simulations of planetary embryos.

Results. We demonstrate that in the middle stage of disk evolution, planetesimals can undergo convergent radial drift in a magnetorotational instability (MRI)-inactive disk, in which the pressure maximum is created, and accumulate in a narrow ring-like region with an inner edge at ~0.7 au from the Sun. We also show that planetary embryos that may grow from the narrow planetesimal ring do not exhibit significant type I migration in the late stage of disk evolution.

Conclusions. The origin of the localized configuration of the terrestrial planets of the solar system, in particular the deficit of close-in planets, can be explained by the convergent radial drift of planetesimals in disks with a positive pressure gradient in the close-in region.
Ich sehe… was?
Authors: Sengebusch Jürgen , Herzog Michael
Published: April 2018

Meist sind ältere Menschen betroffen, jedoch beobachtet man, dass auch immer mehr Jüngere daran erkranken. Die Hauterscheinung betrifft in der Regel Stellen, die viel der Sonne ausgesetzt sind. Zu Beginn verwechselt man sie nicht selten mit schlecht heilenden Wunden, Keratosen oder Fibromen.
Diagnostic Investigation of Lesions Associated with Succinate Dehydrogenase Defects
Authors: Taïeb David , Timmers Henri , Pacak Karel
Published: April 2018

The mitochondrial enzyme succinate dehydrogenase (SDH) acts as a tumor suppressor. Biallelic inactivation of one of the genes encoding for SDH subunits (collectively named SDHx) leads to complete loss of the protein function and the development of diverse group of tumors. Pheochromocytomas-paragangliomas are the prime example of hereditary tumors caused by SDH deficiency. In this review, we discuss the roles of imaging examinations, and illustrate new insights into genotype-imaging phenotype relationships.
Safe and Metal-Free Synthesis of 1-Alkenyl Aryl Sulfides and Their Sulfones from Thiiranes and Diaryliodonium Salts
Authors: Xu Jiaxi , Dong Jun
Published: April 2018

A series of 1-alkenyl aryl sulfides was synthesized from thiiranes and diaryliodonium salts in tetrahydrofuran in the presence of potassium tert-butoxide. The proposed reaction mechanism involves generation of benzynes from the diaryliodonium salts in the presence of the base. Then, nucleophilic attack of the benzynes by thiiranes, followed by hydrogen abstraction and ring opening of the generated thiiranium intermediates, provides the sulfides. These sulfides were further oxidized with performic acid to the corresponding sulfones. The current method provides a metal-free and safe method for the preparation of 1-alkenyl aryl sulfides and their sulfones.
Bromine Cation Initiated vic-Diphosphination of Styrenes with Diphosphines under Photoredox Catalysis
Authors: Hirano Koji , Miura Masahiro , Otomura Nobutaka , Okugawa Yuto
Published: April 2018

An N-bromosuccinimide (NBS)-initiated vic-diphosphination of styrenes with diphosphines proceeds under visible-light-promoted Ir(ppy)3 photoredox catalysis to deliver the corresponding 1,2-diphosphinoethane derivatives in good yields. The NBS is a bromine cation source and generates a bromophosphine, which undergoes a single-electron reduction by the excited iridium species to form phosphinyl radicals of key species in the diphoshination reaction. The newly developed photoredox catalysis demonstrates better reaction efficiency, functional group compatibility, and scalability than the previous photocatalysis using N-fluorobenzenesulfonimide (NFSI) and silylphosphine.
¿Podemos Mejorar La Cicatrización de un Desgarro Muscular Masivo?
Authors: Vaisman Burucker Alex , Scheu Goncalves Maximiliano , Araya Proboste Ignacio , Calvo Mena Rafael , Figueroa Poblete David , Gallegos Angulo Marcela , Calvo Rodríguez Rafael , Conget Molina Paulette
Published: April 2018

Objetivos Evaluar macroscópica e histológicamente la cicatrización muscular utilizando Dexametasona (DEX) o Traumeel (TRM), en un modelo experimental animal.

Material y Métodos Estudio experimental en 45 ratones BKS. Se seccionó transversal y completamente el cuádriceps derecho en todos los animales. Se definieron 3 grupos de estudio de 15 ratones cada uno, un grupo control, un grupo tratado con Dexametasona y uno con Traumeel. Los animales fueron sacrificados a las 1,2 y 4 semanas después del procedimiento y se les extrajo ambos cuádriceps (derecho como intervención e izquierdo como control) y luego fueron analizados macroscópica e histológicamente por un patólogo calificado, de manera ciega. Los datos se analizaron estadísticamente con el test de Kruskal - Wallis (p < 0,05), utilizando el programa Stata V12.1.

Resultados Macroscopía: A la semana, en todos los grupos se evidenció ausencia de cicatrización con gap persistente. A la segunda semana, se evidencia cicatrización inicial sin gap en todos los grupos. A las 4 semanas todas las muestras estaban cicatrizadas. Histología: La administración de Dexametasona disminuye el infiltrado inflamatorio y aumenta las fibras regenerativas, pero induce mayor fibrosis y pérdida de masa muscular. La adición de Traumeel aumenta la cantidad de fibras regenerativas, pero incrementa el infiltrado inflamatorio.

Conclusiones A las 4 semanas ninguno de los grupos de estudio presentó regeneración muscular completa, con resultados macroscópicos e histológicos variables.

Nivel de Evidencia Estudio experimental.
Neuroparacoccidioidomycosis: Case Report and Literature Review
Authors: Morais Marcus , Georgeto Sérgio , Haddad Marcelo , Amorim José , Scaliante Luis , Paula Anderson , Andrade Igor , Aguiar Paulo
Published: April 2018

Introduction Paracoccidioidomycosis (PCM) is a systemic mycosis caused by the fungus Paracoccidioides brasiliensis, and it can compromise the central nervous system (CNS) in 10–27% of all cases.

Case Report A 31-year-old man presented to the Emergency Department with headache, left-sided weakness, clonus at the ankle and a positive Babinski sign. Head computed tomography (CT) and magnetic resonance imaging (MRI) scans showed a 5.1 × 3.8 cm lobulated lesion with areas of liquefaction in the right centrum semiovale.

Discussion Central nervous system PCM can mimic a brain tumor, and most cases are diagnosed by biopsy of the lesion. The treatment includes antibiotics, but some cases require surgery.

Conclusion Due to high morbimortality rates, the diagnosis must be considered, and early treatment started in patients who live in rural regions endemic for PCM when a ring-enhancing mass associated with perilesional edema is observed on MRI scans.
Factors Affecting Acceptance of Hospital Information Systems Based on Extended Technology Acceptance Model: A Case Study in Three Paraclinical Departments
Authors: Nadri Hamed , Rahimi Bahlol , Lotfnezhad Afshar Hadi , Samadbeik Mahnaz , Garavand Ali
Published: April 2018

Objective Regardless of the acceptance of users, information and communication systems can be considered as a health intervention designed to improve the care delivered to patients. This study aimed to determine the adoption and use of the extended Technology Acceptance Model (TAM2) by the users of hospital information system (HIS) in paraclinical departments including laboratory, radiology, and nutrition and to investigate the key factors of adoption and use of these systems.

Materials and Methods A standard questionnaire was used to collect the data from nearly 253 users of these systems in paraclinical departments of eight university hospitals in two different cities of Iran. A total of 202 questionnaires including valid responses were used in this study (105 in Urmia and 97 in Khorramabad). The data were processed using LISREL and SPSS software and statistical analysis technique was based on the structural equation modeling (SEM).

Results It was found that the original TAM constructs had a significant impact on the staffs' behavioral intention to adopt HIS in paraclinical departments. The results of this study indicated that cognitive instrumental processes (job relevance, output quality, result demonstrability, and perceived ease of use), except for result demonstrability, were significant predictors of intention to use, whereas the result revealed no significant relationship between social influence processes (subjective norm, voluntariness, and image) and the users' behavioral intention to use the system.

Conclusion The results confirmed that several factors in the TAM2 that were important in previous studies were not significant in paraclinical departments and in government-owned hospitals. The users' behavior factors are essential for successful usage of the system and should be considered. It provides valuable information for hospital system providers and policy makers in understanding the adoption challenges as well as practical guidance for the successful implementation of information systems in paraclinical departments.
Heilpflanzenwissen für die Prüfung
Authors: Schmid Eva C.
Published: April 2018

Phytotherapeutika sind bei verschiedenen organischen Beschwerden eine weitverbreitete Therapieoption. Sie sind in vielen HP-Praxen üblich und nicht selten wird in der Heilpraktikerüberprüfung nach Grundwissen von Heilpflanzen und Phytotherapieoptionen gefragt.
Modern Techniques of Radiation Therapy in the Treatment of Brain Tumors and Tumors of the Skull Base
Authors: Diehl Christian , Combs Stephanie
Published: April 2018

Today the choice of radiation oncology technique and treatment concept is highly individualized. Modern techniques enable the use of high local doses with significant sparing of normal tissue. This has significantly improved the therapeutic window. Molecular markers guide therapy decisions within the interdisciplinary context, for primary as well as secondary brain tumors. Skull base tumors benefit from highly precise radiation techniques; often, radiation therapy can be seen as a treatment alternative to surgery in this region.
Physiotherapy and Occupational Therapy in Acute Neurology
Authors: Seitz Rüdiger , Kolman Aschwin , Kraft-Kornwinkel Birgit , Robbers Sabine
Published: April 2018

Therapy of neurological patients comprises, beyond medical treatment, the treatment of functional deficits which result from a neurological disease such as stroke. Physiotherapy aims at enabling bedridden neurological patients to become mobile again using training of movement and coordination. In cooperation with occupational therapists, patients are trained to become able to perform activities of daily living again. In addition, multimodal activating/assisting exercises are mandatory to counteract the deficit-related development of joint contractures. The rationale for these exercises are neurophysiological findings about postlesional cerebral plasticity. Moreover, parametric scales have been developed to assess neurological disturbances and to monitor their resolution in an observer-independent fashion. This allows communication across institutions and to assess the efficacy of physiotherapy and occupational therapy.
New temperature-based models for reliable prediction of monthly mean daily global solar radiation
Authors: Ozoegwu Chigbogu Godwin
Published: April 2018

Most third-world locations have a record of very limited types of measured meteorological parameters. In such locations, reliable single-parameter models are disposed to have more applications than the multi-parameter models when solar energy is needed as an explicit function. This fact motivated the effort in this work to improve empirical modeling of solar energy in terms of temperature as the sole predictor. Building on the notion of Hargreaves and Samani that daily solar radiation can sufficiently be modeled empirically in terms of daily Tmin and Tmax, new temperature-based models for daily solar radiation are proposed. The uniqueness of the proposed models is rooted on the novel inclusion of interactions of Tmin and Tmax. The proposed models were calibrated and validated for locations in Southern Nigeria and shown to be more statistically reliable for the studied area than the other single-parameter models that are based on air temperature as the sole predictor. The included interactions of Tmin and Tmax are further verified through ANOVA to improve predictive accuracy.
Flexible and stackable terahertz metamaterials via silver-nanoparticle inkjet printing
Authors: Kashiwagi K. , Xie L. , Li X. , Kageyama T. , Miura M. , Miyashita H. , Kono J. , Lee S.-S.
Published: April 2018

There is presently much interest in tunable, flexible, or reconfigurable metamaterial structures that work in the terahertz frequency range. They can be useful for a range of applications, including spectroscopy, sensing, imaging, and communications. Various methods based on microelectromechanical systems have been used for fabricating terahertz metamaterials, but they typically require high-cost facilities and involve a number of time-consuming and intricate processes. Here, we demonstrate a simple, robust, and cost-effective method for fabricating flexible and stackable multiresonant terahertz metamaterials, using silver nanoparticle inkjet printing. Using this method, we designed and fabricated two arrays of split-ring resonators (SRRs) having different resonant frequencies on separate sheets of paper and then combined the two arrays by stacking. Through terahertz time-domain spectroscopy, we observed resonances at the frequencies expected for the individual SRR arrays as well as at a new frequency due to coupling between the two SRR arrays.
Note: Sensitive fluorescence detection through minimizing the scattering light by anti-reflective nanostructured materials
Authors: Xu Supeng , Yin Yanning , Gu Ruoxi , Xia Meng , Xu Liang , Chen Li , Xia Yong , Yin Jianping
Published: April 2018

We demonstrate a new approach with fabrication of anti-reflective coating to substantially reduce the scattering light in an ultra-high vacuum during laser induced fluorescence (LIF) detection. To do so, the surface of the vacuum chamber in the detection region was blackened and coated with the special solar heat absorbing nanomaterials. We demonstrate that more than 97.5% of the stray light in the chamber spanning from near infrared to ultraviolet can be absorbed which effectively improves the signal to noise (S/N) ratio. With this technique, the LIF signal from the cold magnesium monofluoride molecules has been observed with an S/N ratio of ∼4 times better than without that.
Vibrational spectroscopic study of pH dependent solvation at a Ge(100)-water interface during an electrode potential triggered surface termination transition
Authors: Niu Fang , Rabe Martin , Nayak Simantini , Erbe Andreas
Published: April 2018

The charge-dependent structure of interfacial water at the n-Ge(100)-aqueous perchlorate interface was studied by controlling the electrode potential. Specifically, a joint attenuated total reflection infrared spectroscopy and electrochemical experiment was used in 0.1M NaClO4 at pH ≈ 1–10. The germanium surface transformation to an H-terminated surface followed the thermodynamic Nernstian pH dependence and was observed throughout the entire pH range. A singular value decomposition-based spectra deconvolution technique coupled to a sigmoidal transition model for the potential dependence of the main components in the spectra shows the surface transformation to be a two-stage process. The first stage was observed together with the first appearance of Ge–H stretching modes in the spectra and is attributed to the formation of a mixed surface termination. This transition was reversible. The second stage occurs at potentials ≈0.1–0.3 V negative of the first one, shows a hysteresis in potential, and is attributed to the formation of a surface with maximum Ge–H coverage. During the surface transformation, the surface becomes hydrophobic, and an effective desolvation layer, a “hydrophobic gap,” developed with a thickness ≈1–3 Å. The largest thickness was observed near neutral pH. Interfacial water IR spectra show a loss of strongly hydrogen-bound water molecules compared to bulk water after the surface transformation, and the appearance of “free,” non-hydrogen bound OH groups, throughout the entire pH range. Near neutral pH at negative electrode potentials, large changes at wavenumbers below 1000 cm−1 were observed. Librational modes of water contribute to the observed changes, indicating large changes in the water structure.
Effects of initial amplitude and pycnocline thickness on the evolution of mode-2 internal solitary waves
Authors: Cheng Ming-Hung , Hsieh Chih-Min , Hwang Robert R. , Hsu John R.-C.
Published: April 2018

Numerical simulations are performed to investigate the effects of the initial amplitude and pycnocline thickness on the evolutions of convex mode-2 internal solitary waves propagating on the flat bottom. A finite volume method based on a Cartesian grid system is adopted to solve the Navier-Stokes equations using the improved delayed detached eddy simulation turbulent closure model. Mode-2 internal solitary waves (ISWs) are found to become stable at t = 15 s after lifting a vertical sluice gate by a gravity collapse mechanism. Numerical results from three cases of pycnocline thickness reveal the following: (1) the occurrence of a smooth mode-2 ISW when the wave amplitude is small; (2) the PacMan phenomenon for large amplitude waves; and (3) pseudo vortex shedding in the case of very large amplitudes. In general, basic wave properties (wave amplitude, wave speed, vorticity, and wave energy) increase as the wave amplitude increases for a specific value of the pycnocline thickness. Moreover, the pycnocline thickness chiefly determines the core size of a convex mode-2 ISW, while the step depth (that generates an initial wave amplitude) and offset in pycnocline govern the waveform type during its propagation on the flat bottom.
Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations
Authors: Cox Stephen J. , Geissler Phillip L.
Published: April 2018

Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting finite size effects can be substantial and may attenuate very slowly with increasing system size, as shown by previous work on dilute ions in bulk aqueous solution. Here we examine corrections for such effects, with an emphasis on solvation near interfaces. Our central assumption follows the perspective of Hünenberger and McCammon [J. Chem. Phys. 110, 1856 (1999)]: Long-wavelength solvent response underlying finite size effects should be well described by reduced models like dielectric continuum theory, whose size dependence can be calculated straightforwardly. Applied to an ion in a periodic slab of liquid coexisting with vapor, this approach yields a finite size correction for solvation free energies that differs in important ways from results previously derived for bulk solution. For a model polar solvent, we show that this new correction quantitatively accounts for the variation of solvation free energy with volume and aspect ratio of the simulation cell. Correcting periodic slab results for an aqueous system requires an additional accounting for the solvent’s intrinsic charge asymmetry, which shifts electric potentials in a size-dependent manner. The accuracy of these finite size corrections establishes a simple method for a posteriori extrapolation to the thermodynamic limit and also underscores the realism of dielectric continuum theory down to the nanometer scale.
Observation of enhanced hot phonon bottleneck effect in 2D perovskites
Authors: Jia Xuguang , Jiang Jun , Zhang Yi , Qiu Jianhua , Wang Shubo , Chen Zhihui , Yuan Ningyi , Ding Jianning
Published: April 2018

We thoroughly investigated the carrier-phonon relaxation process in 2D halide perovskites with the general formula of (BA)2(MA)n-1PbnI3n+1, where n = 2, 3, and 4, by femtosecond transient absorption spectroscopy. A significant enhancement of the hot phonon bottleneck effect is observed in the natural multiple quantum well with n = 2 and 3. Specifically, the sample with n = 3 shows a 1000 ps hot carrier relaxation time to reach room temperature, which is 10 times longer compared with its three-dimensional counterpart. We believe that both the organic cation and quantum confinement effect are responsible for this phenomenon. The acoustic phonon cannot propagate due to the decrease in group velocity caused by the confinement effect in such a quantum well structure. In addition, the confined acoustic phonons can up-convert to optical phonons due to the presence of a “hybrid phonon” induced by the organic cation. This result suggests a promising way to obtain long-live hot carrier materials.
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
Authors: Di Pasquale Nicodemo , Davie Stuart J. , Popelier Paul L. A.
Published: April 2018

Using the machine learning method kriging, we predict the energies of atoms in ion-water clusters, consisting of either Cl− or Na+ surrounded by a number of water molecules (i.e., without Na+Cl− interaction). These atomic energies are calculated following the topological energy partitioning method called Interacting Quantum Atoms (IQAs). Kriging predicts atomic properties (in this case IQA energies) by a model that has been trained over a small set of geometries with known property values. The results presented here are part of the development of an advanced type of force field, called FFLUX, which offers quantum mechanical information to molecular dynamics simulations without the limiting computational cost of ab initio calculations. The results reported for the prediction of the IQA components of the energy in the test set exhibit an accuracy of a few kJ/mol, corresponding to an average error of less than 5%, even when a large cluster of water molecules surrounding an ion is considered. Ions represent an important chemical system and this work shows that they can be correctly taken into account in the framework of the FFLUX force field.
The bimodal distribution spin Seebeck effect enhancement in epitaxial Ni0.65Zn0.35Al0.8Fe1.2O4 thin film
Authors: Wang Hua , Hou Dazhi , Kikkawa Takashi , Ramos Rafael , Shen Ka , Qiu Zhiyong , Chen Yao , Umeda Maki , Shiomi Yuki , Jin Xiaofeng , Saitoh Eiji
Published: April 2018

The temperature dependence of the spin Seebeck effect (SSE) in epitaxial Ni0.65Zn0.35Al0.8Fe1.2O4 (NZA ferrite) thin film has been investigated systematically. The SSE at high fields shows a bimodal distribution enhancement from 3 K to 300 K and is well fitted with a double-peak Lorentzian function. We speculate the symmetric SSE enhancement in Pt/NZA ferrite bilayer, which is different from the magnon polarons induced asymmetric spikes in the SSE of Pt/YIG [T. Kikkawa et al. Phys. Rev. Lett. 117, 207203 (2016)], may result from the magnon-phonon interactions occurring at the intersections of the quantized magnon and phonon dispersions. The SSE results are helpful for the investigation of the magnon-phonon interaction in the magnetic ultrathin films.
Tunable rotating-mode density measurement using magnetic levitation
Authors: Gao Qiu-Hua , Zhang Wen-Ming , Zou Hong-Xiang , Liu Feng-Rui , Li Wen-Bo , Peng Zhi-Ke , Meng Guang
Published: April 2018

In this letter, a density measurement method by magnetic levitation using the rotation mechanism is presented. By rotating the entire magnetic levitation device that consists of four identical magnets, the horizontal centrifugal force and gravity can be balanced by the magnetic forces in the x-direction and the z-direction, respectively. The controllable magnified centripetal acceleration is investigated as a means to improve the measurement sensitivity without destabilization. Theoretical and experimental results show that the density measurement method can be flexible in characterizing small differences in density by tuning the eccentric distance or rotating speed. The rotating-mode density measurement method using magnetic levitation has prospects of providing an operationally simple way in separations and quality control of objects with arbitrary shapes in materials science and industrial fields.
Radiative corrections to the Coulomb law and model of dense quantum plasmas: Dispersion of longitudinal waves in magnetized quantum plasmas
Authors: Andreev Pavel A.
Published: April 2018

Two kinds of quantum electrodynamic radiative corrections to electromagnetic interactions and their influence on the properties of highly dense quantum plasmas are considered. Linear radiative correction to the Coulomb interaction is considered. Its contribution in the spectrum of the Langmuir waves is presented. The second kind of radiative corrections are related to the nonlinearity of the Maxwell equations for the strong electromagnetic field. Their contribution in the spectrum of transverse waves of magnetized plasmas is briefly discussed. At the consideration of the Langmuir wave spectrum, we included the effect of different distributions of the spin-up and spin-down electrons revealing in the Fermi pressure shift.
New investigation of the ν3 C–H stretching region of 12CH4 through the analysis of high temperature infrared emission spectra
Authors: Amyay Badr , Gardez Aline , Georges Robert , Biennier Ludovic , Vander Auwera Jean , Richard Cyril , Boudon Vincent
Published: April 2018

The ν3 C–H stretching region of methane was reinvestigated in this work using high temperature (620-1715 K) emission spectra recorded in Rennes at Doppler limited resolution. This work follows our recent global analysis of the Dyad system Δn = ±1 (1000–1500 cm−1), with n being the polyad number [B. Amyay et al., J. Chem. Phys. 144, 24312 (2016)]. Thanks to the high temperature, new assignments of vibration-rotation methane line positions have been achieved successfully in the Pentad system and some associated hot bands (Δn = ±2) observed in the spectral region 2600-3300 cm−1. In particular, rotational assignments in the cold band [Pentad-ground state (GS)] and in the first related hot band (Octad-Dyad) were extended up to J = 30 and 27, respectively. In addition, 1525 new transitions belonging to the Tetradecad-Pentad hot band system were assigned for the first time, up to J = 20. The effective global model used to deal with the new assignments was developed to the 6th order for the first three polyads (Monad, Dyad, and Pentad), and to the 5th order for both the Octad and the Tetradecad. 1306 effective parameters were fitted with a dimensionless standard deviation σ = 2.64. The root mean square deviations dRMS obtained are 4.18 × 10−3 cm−1 for the Pentad-GS cold band, 2.48 × 10−3 cm−1 for the Octad-Dyad, and 1.43 × 10−3 cm−1 for the Tetradecad-Pentad hot bands.
Synthesis science of SrRuO3 and CaRuO3 epitaxial films with high residual resistivity ratios
Authors: Nair Hari P. , Liu Yang , Ruf Jacob P. , Schreiber Nathaniel J. , Shang Shun-Li , Baek David J. , Goodge Berit H. , Kourkoutis Lena F. , Liu Zi-Kui , Shen Kyle M. , Schlom Darrell G.
Published: April 2018

Epitaxial SrRuO3 and CaRuO3 films were grown under an excess flux of elemental ruthenium in an adsorption-controlled regime by molecular-beam epitaxy (MBE), where the excess volatile RuOx (x = 2 or 3) desorbs from the growth front leaving behind a single-phase film. By growing in this regime, we were able to achieve SrRuO3 and CaRuO3 films with residual resistivity ratios (ρ300 K/ρ4 K) of 76 and 75, respectively. A combined phase stability diagram based on the thermodynamics of MBE (TOMBE) growth, termed a TOMBE diagram, is employed to provide improved guidance for the growth of complex materials by MBE.
Erosion dynamics of tungsten fuzz during ELM-like heat loading
Authors: Sinclair G. , Tripathi J. K. , Hassanein A.
Published: April 2018

Transient heat loading and high-flux particle loading on plasma facing components in fusion reactors can lead to surface melting and possible erosion. Helium-induced fuzz formation is expected to exacerbate thermal excursions, due to a significant drop in thermal conductivity. The effect of heating in edge-localized modes (ELMs) on the degradation and erosion of a tungsten (W) fuzz surface was examined experimentally in the Ultra High Flux Irradiation-II facility at the Center for Materials Under Extreme Environment. W foils were first exposed to low-energy He+ ion irradiation at a fluence of 2.6 × 1024 ions m−2 and a steady-state temperature of 1223 K. Then, samples were exposed to 1000 pulses of ELM-like heat loading, at power densities between 0.38 and 1.51 GW m−2 and at a steady-state temperature of 1223 K. Comprehensive erosion analysis measured clear material loss of the fuzz nanostructure above 0.76 GW m−2 due to melting and splashing of the exposed surface. Imaging of the surface via scanning electron microscopy revealed that sufficient heating at 0.76 GW m−2 and above caused fibers to form tendrils to conglomerate and form droplets. Repetitive thermal loading on molten surfaces then led to eventual splashing. In situ erosion measurements taken using a witness plate and a quartz crystal microbalance showed an exponential increase in mass loss with energy density. Compositional analysis of the witness plates revealed an increase in the W 4f signal with increasing energy density above 0.76 GW m−2. The reduced thermal stability of the fuzz nanostructure puts current erosion predictions into question and strengthens the importance of mitigation techniques.
Magnetic and lattice contributions to the magnetocaloric effect in Sm1-xSrxMnO3 manganites
Authors: Aliev A. M. , Batdalov A. B. , Khanov L. N.
Published: April 2018

A method is proposed to estimate the lattice and magnetic contributions to the total magnetocaloric effect (MCE) in materials with magnetostructural phase transitions. The method is based on two assumptions: (a) the lattice contribution is proportional to magnetostriction and (b) the magnetic contribution obeys a field dependence ΔTm ∼ Hn. Temperature and magnetic field dependences of the MCE and magnetostriction are used to estimate the contributions. Estimations of the contributions in Sm0.6Sr0.4MnO3 manganite are made for cases when n = 0.66 and n = 0.75. Analysis shows that in the area of the maximum of the effect for n = 0.66, the magnetic subsystem contributes about 58% of the total MCE, and the remaining 42% are due to a change in the entropy of the lattice. In the case of n = 0.75, the magnetic contribution remains predominant, but the ratio of the contributions changes: the magnetic contribution counts for 53% and the lattice contribution equals to 47%. The ratio of contributions varies with the temperature and magnetic field. The results of estimation agree with direct measurements of the MCE in Sm0.5Sr0.5MnO3 manganite, where almost the total effect is due to a change in the magnetic entropy.
Ground states of linear rotor chains via the density matrix renormalization group
Authors: Iouchtchenko Dmitri , Roy Pierre-Nicholas
Published: April 2018

In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.
Phase control of spin waves based on a magnetic defect in a one-dimensional magnonic crystal
Authors: Baumgaertl Korbinian , Watanabe Sho , Grundler Dirk
Published: April 2018

Magnonic crystals are interesting for spin-wave based data processing. We investigate one-dimensional magnonic crystals (1D MCs) consisting of bistable Co20Fe60B20 nanostripes separated by 75 nm wide air gaps. By adjusting the magnetic history, we program a single stripe of opposed magnetization in an otherwise saturated 1D MC. Its influence on propagating spin waves is studied via broadband microwave spectroscopy. Depending on an in-plane bias magnetic field, we observe spin wave phase shifts of up to almost π and field-controlled attenuation attributed to the reversed nanostripe. Our findings are of importance for magnetologics, where the control of spin wave phases is essential.
Thermally stimulated depolarization current study on barium titanate single crystals
Authors: Wu Wanghua , Liu Zhifu , Gu Yan , Yue Zhenxing , Li Yongxiang
Published: April 2018

Thermally stimulated depolarization current (TSDC) measurements were applied to investigate BaTiO3 single crystals with <100>, <110>, and <111> orientations, and annealed under different atmospheres, respectively. The TSDC peaks related to ferroelectric domain, ferroelectric–paraelectric phase transition, TiTi′−VÖ dipole relaxation and oxygen vacancy migration were observed from the TSDC spectra. The formation of oxygen vacancy clusters in BaTiO3 single crystals leads to a high dipole activation energy. The <111> crystalline face of BaTiO3 is more stable under external field than others.
Communication: Probing the interaction of infrared antenna arrays and molecular films with ultrafast quantum dynamics
Authors: Cohn Bar , Prasad Amit K. , Chuntonov Lev
Published: April 2018

Narrowband vibrational molecular transitions interacting with the broadband resonance of infrared plasmonic antennas lead to Fano lineshapes observed in linear (FTIR) and third-order (transient absorption and 2DIR) spectroscopic experiments. Both molecular and plasmonic components are inherently dissipative, and the effects associated with their coupling can be observed, in principle, when measuring the corresponding ultrafast quantum dynamics. We used 2DIR spectroscopy to study the waiting time evolution of quantum coherence excited in the carbonyl stretching modes of rhodium (acetylacetonato) dicarbonyl molecules, which were embedded in an 80 nm-thick polymer film spin-coated on an array of infrared half-wavelength gold antennas. Despite the pronounced Fano lineshapes obtained for the molecular transitions, and up to a four order of magnitude enhancement of the third-order signals, which taken together, indicate the coupling between the plasmonic and molecular transitions, the dynamics of the quantum coherence were identical to that obtained with 3 μm-thick film without the interaction with the plamson mode. This suggests that the coupling rate between the molecular and plasmonic excitations is significantly smaller than the relaxation rates of the molecular excitations monitored in the experiment. Here, the Fano lineshape, observed at the frequency of the molecular transition, can result from the mutual radiation damping of the molecular and plasmon modes.
A Square Peg in a Round Hole? Approaches to Incorporating Lifestyle Counselling into Routine Primary Health Care
Authors: Laws Rachel , Williams Anna , Powell Davies Gawaine , on behalf of the Community Health SNAP Project Team  , Amoroso Cheryl , Harris Mark F. , Eames-Brown Rosslyn
Published: April 2018

Few studies have explored how lifestyle counselling can be integrated into routine practice for primary health care (PHC) clinicians working outside general practice. This paper describes the feasibility of models of lifestyle counselling developed for PHC clinicians working in community health services and the congruence with routine practice. Action research methods were used to develop and implement models of lifestyle counselling in three community health teams. Following a six-month implementation period, semi-structured interviews were conducted with a purposeful sample of participants (n = 30) to explore the appropriateness of implementing risk factor management models in practice. Models were considered appropriate if they fitted the clinician?s philosophy of practice, were relevant to existing work tasks, could easily be integrated into workflow and were perceived as being acceptable to the client. The approach to service delivery and team priorities were also important in influencing which models suited particular teams. Models of lifestyle counselling for PHC clinicians outside general practice should be tailored to the clinicians? and teams? way of working and thus may need to be discipline-specific. Engaging PHC clinicians and teams is important in developing models that are acceptable and feasible in everyday practice.
Roll maneuvers are essential for active reorientation of
Caenorhabditis elegans
in 3D media
Authors: Bilbao Alejandro , Patel Amar K. , Rahman Mizanur , Vanapalli Siva A. , Blawzdziewicz Jerzy
Published: April 2018

Significance

Investigations of the free-living nematode
Caenorhabditis elegans
give powerful insights into fundamental biological processes that are conserved across species. Locomotion of this model organism is used to assess muscular and neural defects and score impacts of genetic mutations and pharmacological interventions. Existing analyses of the nematode gait have been focused on 2D locomotion, and 3D motion remains largely unexplored. We identify and mathematically describe a unique 3D behavioral pattern in burrowing and swimming—a roll maneuver—which, in combination with 2D turns, allows the nematode to explore bulk media. Our results provide important insights into 3D neuromuscular actuation and may be used to develop better assays for locomotion phenotype analysis.
FAM210A is a novel determinant of bone and muscle structure and strength
Authors: Tanaka Ken-ichiro , Xue Yingben , Nguyen-Yamamoto Loan , Morris John A. , Kanazawa Ippei , Sugimoto Toshitsugu , Wing Simon S. , Richards J. Brent , Goltzman David
Published: April 2018

Significance

Osteoporosis and sarcopenia are common and costly comorbid diseases of aging, and there is an urgent need to prevent and treat both to reduce morbidity and mortality. We found that, in humans, genetic variation near
FAM210A
, a gene of previously unknown function, was strongly associated with both appendicular and whole body lean mass, as well as bone mineral density. In mice, Fam210a was expressed in muscle mitochondria and cytoplasm but not in bone. Nevertheless, in genetically modified mouse models, Fam210a strongly influenced the structure and strength of both muscle and bone. These studies therefore disclose a novel pathway whose further study may lead to the development of new treatments for both osteoporosis and sarcopenia.
Hexaferrite multiferroics: from bulk to thick films
Authors: Koutzarova T , Ghelev Ch , Peneva P , Georgieva B , Kolev S , Vertruyen B , Closset R
Published: April 2018

We report studies of the structural and microstructural properties of Sr3Co2Fe24O41 in bulk form and as thick films. The precursor powders for the bulk form were prepared following the sol-gel auto-combustion method. The prepared pellets were synthesized at 1200 °C to produce Sr3Co2Fe24O41. The XRD spectra of the bulks showed the characteristic peaks corresponding to the Z-type hexaferrite structure as a main phase and second phases of CoFe2O4 and Sr3Fe2O7-x. The microstructure analysis of the cross-section of the bulk pellets revealed a hexagonal sheet structure. Large areas were observed of packages of hexagonal sheets where the separate hexagonal particles were ordered along the c axis. Sr3Co2Fe24O41 thick films were deposited from a suspension containing the Sr3Co2Fe24O41 powder. The microstructural analysis of the thick films showed that the particles had the perfect hexagonal shape typical for hexaferrites.
On a Waring’s problem for integral quadratic and Hermitian forms
Authors: Beli Constantin , Chan Wai Kiu , Icaza María , Liu Jingbo
Published: April 2018

For each positive integer

n
n

, let

g

Z

(
n
)

g_\mathbb {Z}(n)

be the smallest integer such that if an integral quadratic form in

n
n

variables can be written as a sum of squares of integral linear forms, then it can be written as a sum of

g

Z

(
n
)

g_\mathbb {Z}(n)

squares of integral linear forms. We show that every positive definite integral quadratic form is equivalent to what we call a balanced Hermite–Korkin–Zolotarev-reduced form and use it to show that the growth of

g

Z

(
n
)

g_\mathbb {Z}(n)

is at most an exponential of

n

\sqrt {n}

. Our result improves the best known upper bound on

g

Z

(
n
)

g_\mathbb {Z}(n)

which is on the order of an exponential of

n
n

. We also define an analogous number

g

O

∗

(
n
)

g_{\mathcal O}^*(n)

for writing Hermitian forms over the ring of integers

O

\mathcal O

of an imaginary quadratic field as sums of norms of integral linear forms, and when the class number of the imaginary quadratic field is

1
1

, we show that the growth of

g

O

∗

(
n
)

g_{\mathcal O}^*(n)

is at most an exponential of

n

\sqrt {n}

. We also improve on results of both Conway and Sloane and Kim and Oh on

s
s

-integrable lattices.