bluuebunny/crossref_metadata_2025 huggingface dataset:
Reprogramming the adjuvant properties of aluminum oxyhydroxide with nanoparticle technology
Authors: Orr Mark T. , Khandhar Amit P. , Seydoux Emilie , Liang Hong , Gage Emily , Mikasa Traci , Beebe Elyse L. , Rintala Nicholas D. , Persson Karin H. , Ahniyaz Anwar , Carter Darrick , Reed Steven G. , Fox Christopher B.
Published: December 2018

Aluminum salts, developed almost a century ago, remain the most commonly used adjuvant for licensed human vaccines. Compared to more recently developed vaccine adjuvants, aluminum adjuvants such as Alhydrogel are heterogeneous in nature, consisting of 1–10 micrometer-sized aggregates of nanoparticle aluminum oxyhydroxide fibers. To determine whether the particle size and aggregated state of aluminum oxyhydroxide affects its adjuvant activity, we developed a scalable, top-down process to produce stable nanoparticles (nanoalum) from the clinical adjuvant Alhydrogel by including poly(acrylic acid) (PAA) polymer as a stabilizing agent. Surprisingly, the PAA:nanoalum adjuvant elicited a robust TH1 immune response characterized by antigen-specific CD4+ T cells expressing IFN-γ and TNF, as well as high IgG2 titers, whereas the parent Alhydrogel and PAA elicited modest TH2 immunity characterized by IgG1 antibodies. ASC, NLRP3 and the IL-18R were all essential for TH1 induction, indicating an essential role of the inflammasome in this adjuvant’s activity. Compared to microparticle Alhydrogel this nanoalum adjuvant provided superior immunogenicity and increased protective efficacy against lethal influenza challenge. Therefore PAA:nanoalum represents a new class of alum adjuvant that preferentially enhances TH1 immunity to vaccine antigens. This adjuvant may be widely beneficial to vaccines for which TH1 immunity is important, including tuberculosis, pertussis, and malaria.
Z-DNA and Z-RNA in human disease
Authors: Herbert Alan
Published: December 2018

Left-handed Z-DNA/Z-RNA is bound with high affinity by the Zα domain protein family that includes ADAR (a double-stranded RNA editing enzyme), ZBP1 and viral orthologs regulating innate immunity. Loss-of-function mutations in ADAR p150 allow persistent activation of the interferon system by Alu dsRNAs and are causal for Aicardi-Goutières Syndrome. Heterodimers of ADAR and DICER1 regulate the switch from RNA- to protein-centric immunity. Loss of DICER1 function produces age-related macular degeneration, a different type of Alu-mediated disease. The overlap of Z-forming sites with those for the signal recognition particle likely limits invasion of primate genomes by Alu retrotransposons.
Concentration-dependent multicolor fluorescent carbon dots for colorimetric and fluorescent bimodal detections of Fe3+ and l-ascorbic acid
Authors: Shi Lihong , Hou Zhipeng , Zhang Caihong , Zhang Guomei , Zhang Yan , Dong Chuan , Shuang Shaomin
Published: December 2018

We present a green and facile strategy for fabrication of concentration-dependent multicolor fluorescent carbon dots (CDs) by using coffee, salvia, and urea as the starting material via a one-step hydrothermal method.
Assessing the transferability of common top-down and bottom-up coarse-grained molecular models for molecular mixtures
Authors: Potter Thomas D. , Tasche Jos , Wilson Mark R.
Published: December 2018

Assessing the performance of top-down and bottom-up coarse-graining approaches.
A water-stable europium-MOF as a multifunctional luminescent sensor for some trivalent metal ions (Fe3+, Cr3+, Al3+), PO43− ions, and nitroaromatic explosives
Authors: Zhan Zhiying , Liang Xiaoyu , Zhang Xiaolei , Jia Yuejiao , Hu Ming
Published: December 2018

Eu-MOF having a layered structure exhibits high sensitivity, selectivity, and recyclability towards sensing Fe3+, Cr3+, Al3+, and PO43− ions and TNP.
Sodium inhibits the formation of ammonium-substituted solid solutions of octacalcium phosphate by filling its substitution site
Authors: Sugiura Yuki , Makita Yoji
Published: December 2018

Octacalcium phosphate (OCP) is a layered type of calcium phosphate that shows promise for pharmaceutical and biomedical applications because it offers both excellent biocompatibility and a unique, robust crystal structure that readily accepts substitution by various molecules.
A novel “mosaic-type” nanoparticle for selective drug release targeting hypoxic cancer cells
Authors: Wang Weiwei , Li Xiangyun , Wang Zhaohong , Zhang Jinfu , Dong Xiao , Wu Yunzhao , Fang Chao , Zhou Aiwu , Wu Yingli
Published: December 2018

A “mosaic-type” nanoparticle can selectively release a loaded drug from the nanocarriers to the cancer cells via hypoxia targeting.
Novel optoelectronic rotors based on orthorhombic CsPb(Br/I)3 nanorods
Authors: Cao Fei , Yu Dejian , Gu Yu , Chen Jun , Zeng Haibo
Published: December 2018

An innovative nanorotor based on halide perovskite nanorods is proposed here. The HP nanorods are suspended in a non-conductive fluid and a rotating electric field is applied. When light is applied, photogenerated charge carriers will enhance the electric torque produced by the rotating field which eventually overpowers the Brownian motion and forces the nanorods to rotate.
Pseudo-ordered distribution of Ir nanocrystals on h-BN
Authors: Martínez-Galera Antonio J. , Gómez-Rodríguez José M.
Published: December 2018

A new nanoparticle-based material with a tunable pseudo-ordered geometry has been developed that exhibits good thermal stability.
Strategies from nature: polycaprolactone-based mimetic antimicrobial peptide block copolymers with low cytotoxicity and excellent antibacterial efficiency
Authors: Zhou Xinyu , He Jing , Zhou Chuncai
Published: December 2018

PCL16-b-Kn diblock copolymers exhibit excellent antibacterial activities and low cytotoxicity. Meanwhile, they act by the pore-forming bactericidal mechanism without inducement of drug resistance.
Automated, quantitative DNA purification and spectrometric analysis from whole blood samples in a compartmented reactor device
Authors: Hübner J. , Arlt C. , Franzreb M.
Published: December 2018

Small-scale automated nucleic acid purification and quantification in a compartmented, closed, capillary-based system using magnetic field technology.
Selective recognition of choline phosphate by tripodal hexa-urea receptors with dual binding sites: crystal and solution evidence
Authors: Zuo Wei , Jia Chuandong , Zhang Huizheng , Zhao Yanxia , Yang Xiao-Juan , Wu Biao
Published: December 2018

The tripodal hexa-urea receptors functionalized with aromatic terminal groups are able to selectively recognize choline phosphate with dual binding sites.
Highly reversible potassium-ion intercalation in tungsten disulfide
Authors: Zhang Ruding , Bao Jingze , Pan Yilong , Sun Chuan-Fu
Published: December 2018

0.62 K+ readily (de)intercalates in WS2 with well-defined voltage plateaus, an intrinsically safe operation potential, and ultrahigh reversibility.
Simultaneous dual-colour tracking lipid droplets and lysosomes dynamics using a fluorescent probe
Authors: Zheng Xujun , Zhu Wencheng , Ni Fan , Ai Hua , Gong Shaolong , Zhou Xiang , Sessler Jonathan L. , Yang Chuluo
Published: December 2018

NIM-7 is demonstrated to be a multicomponent fluorescent probe that accumulates in both lipid droplets and lysosomes after entering cells, giving rise to yellow and red fluorescence emission, respectively. This allows the two organelles to be visualized concurrently.
Intramolecular asymmetric reductive amination: synthesis of enantioenriched dibenz[c,e]azepines
Authors: Yang Tao , Guo Xiaochong , Yin Qin , Zhang Xumu
Published: December 2018

An enantioselective synthesis of dibenz[c,e]azepines containing both central and axial chiralities through a one pot N-Boc deprotection/intramolecular asymmetric reductive amination sequence has been achieved with generally excellent enantiocontrol (up to 97% ee).
Electrocatalytic hydrogen evolution with gallium hydride and ligand-centered reduction
Authors: Wang Ni , Lei Haitao , Zhang Zongyao , Li Jianfeng , Zhang Wei , Cao Rui
Published: December 2018

GaIII porphyrin is active for electrocatalytic hydrogen evolution with unusual features, including ligand-centered electron transfer and formation of post-transition metal hydride.
Machine learning based energy management system for grid disaster mitigation
Authors: Maharjan Lizon , Ditsworth Mark , Niraula Manish , Caicedo Narvaez Carlos , Fahimi Babak
Published: December 2018

The recent increase in infiltration of distributed resources has challenged the traditional operation of power systems. Simultaneously, devastating effects of recent natural disasters have questioned the resilience of power infrastructure for an electricity dependent community. In this study, a solution has been presented in the form of a resilient smart grid network which utilises distributed energy resources (DERs) and machine learning (ML) algorithms to improve the power availability during disastrous events. In addition to power electronics with load categorisation features, the presented system utilises ML tools to use the information from neighbouring units and external sources to make complicated logical decisions directed towards providing power to critical loads at all times. Furthermore, the provided model encourages consideration of ML tools as a part of smart grid design process together with power electronics and controls, rather than as an additional feature.
Fault detection in distribution networks in presence of distributed generations using a data mining–driven wavelet transform
Authors: Mohammadnian Youness , Amraee Turaj , Soroudi Alireza
Published: December 2018

Here, a data mining–driven scheme based on discrete wavelet transform (DWT) is proposed for high impedance fault (HIF) detection in active distribution networks. Correlation between the phase current signal and the related details of the current wavelet transform is presented as a new index for HIF detection. The proposed HIF detection method is implemented in two subsequent stages. In the first stage, the most important features for HIF detection are extracted using support vector machine (SVM) and decision tree (DT). The parameters of SVM are optimised using the genetic algorithm (GA) over the input scenarios. In second stage, SVM is utilised to classify the input data. The efficiency of the utilised SVM‐based classifier is compared with a probabilistic neural network (PNN). A comprehensive list of scenarios including load switching, inrush current, solid short‐circuit faults, HIF faults in the presence of harmonic loads is generated. The performance of the proposed algorithm is investigated for two active distribution networks including IEEE 13‐Bus and IEEE 34‐Bus systems.
Preparation of a SiO2‐covered amorphous CoFeSiB microwire and study on the current amplitude effect on the transverse giant magnetoimpedance
Authors: Wang Tao , He Yi , Chen Yuyi , Huang Dongya , Yang Jun , Rao Jinjun , Li Hengyu , Wang Bicong , Wang Bowen , Liu Mei
Published: December 2018

A SiO2‐covered amorphous wire was prepared by the melt spinning technique for investigation of the current amplitude effect on the giant magnetoimpedance (GMI). The raw alloy (CoFeSiB) was placed in a SiO2 tube and heated by i nduced current (600 A) for 50 s, then the SiO2‐covered amorphous wire was formed through external traction and cooling water. The current amplitude effects on the transverse GMI, giant magnetoresistance (GMR) and giant magnetoreactance (GMX) in the SiO2‐covered amorphous CoFeSiB wire were studied thoroughly. It was observed that the transverse GMI ratio, GMR ratio, and GMX ratio all increase with decreasing the current amplitude, demonstrating the possibility of using them to design low‐consumption, high‐sensitive and muti‐dimension magnetometer.
An ab initio study of the structural and mechanical alterations of Ti-Nb alloys
Authors: Gutiérrez Moreno J. J. , Papageorgiou D. G. , Evangelakis G. A. , Lekka Ch. E.
Published: December 2018

This article describes a systematic theoretical investigation of the role of Nb substitution on the structural and mechanical properties of Ti-Nb alloys. The aim is to understand the origin of the low-rigidity of some of these materials. This quality makes these materials suitable for metallic implants. The mechanical stability conditions in conjunction with the calculated elastic constants of Ti-Nb predict the destabilization of α′ and ω structures, while the β-phase can be stabilized for Nb content above 10 at. %. The evaluated Young's moduli (E) follow the sequence of Eω > Eα′ > Εα″ > Εβ, revealing high Eω and Eα′ values (greater than 120 GPa), while the Eβ value converges to approximately 87 GPa. The averaged E, estimated from a weighted average of Eω, Eα′, Εα″, and Εβ ab initio values, reproduces the experimental Ti-Nb Young's modulus w-shaped curve. Young's modulus surface reveals highly anisotropic E values for all Ti-Nb phases. Eβ exhibits values under 30 GPa along the [100] direction for Nb compositions larger than 12 at. %, suggesting that the orientational growth of a Ti-Nb alloy is important for the design of low-rigidity alloys, especially at small Nb concentrations. These results can be used as a guide for the design of novel low-rigidity alloys for biomedical applications.
Three-species competition with non-deterministic outcomes
Authors: Depraetere Tim M. A. , Daly Aisling J. , Baetens Jan M. , De Baets Bernard
Published: December 2018

Theoretical and experimental research studies have shown that ecosystems governed by non-transitive competition networks tend to maintain high levels of biodiversity. The theoretical body of work, however, has mainly focused on competition networks in which the outcomes of competition events are predetermined and hence deterministic, and where all species are identical up to their competitive relationships, an assumption that may limit the applicability of theoretical results to real-life situations. In this paper, we aim to probe the robustness of the link between biodiversity and non-transitive competition by introducing a three-dimensional winning probability parameter space, making the outcomes of competition events in a three-species in silico ecosystem uncertain. While two degenerate points in this parameter space have been the subject of previous studies, we investigate the remaining settings, which equip the species with distinct competitive abilities. We find that the impact of this modification depends on the spatial dimension of the system. When the system is well mixed, it collapses to monoculture, as is also the case in the non-transitive deterministic setting. In one dimension, chaotic patterns emerge, which tend to maintain biodiversity, and a power law relates the time that species manage to coexist to the degree of uncertainty regarding competition event outcomes. In two dimensions, the formation of spiral wave patterns ensures that biodiversity is maintained for moderate degrees of uncertainty, while considerable deviations from the non-transitive deterministic setting have strong negative effects on species coexistence. It can hence be concluded that non-transitive competition can still produce coexistence when the assumption of deterministic competition is abandoned. When the system collapses to monoculture, one observes a “survival of the strongest” law, as the species that has the highest probability of defeating its competitors has the best odds to become the sole survivor.
Geometric structure and electronic properties of wurtzite GaN/HfO2 interface: A first-principles study
Authors: Zou Bo , Wang Linxia , Chen Yunzhu , Wang Ying , Su Guofang , Zheng Dan , Cai Genwang , Wang Weichao
Published: December 2018

III-V interface with high-k oxide, especially HfO2, is crucial to the development of high mobility microelectronic devices. In this work, we systematically investigated the wurtzite GaN/cubic HfO2 interface based on the first-principles calculations with density functional theory in terms of the geometric structure and electronic properties. In order to mimic the high-k growth conditions, the interfacial oxygen contents in the slab interface models varied to study the interface stability and the relevant electronic structures. It is found that the oxygen rich interface, i.e., oxygen content of 83.3% (O5), shows the most stability in a large range of the oxygen chemical potential from 0 eV to −4.34 eV. Through the calculations of local density of states and Bader charge analysis, we noticed that increasing the interfacial oxygen content leads to the increase of the valence band offset (VBO) and the decrease of the conduction band offset (CBO), respectively. More importantly, interface O5 displays a promising VBO (0.86 eV) and CBO (1.34 eV), which meets the industrial requirements to confine the carrier in the III-V channel materials. Furthermore, no interfacial gap states are observed in interface O5, indicating that O5 is free of Fermi level pinning. This theoretical exploration suggests that varying oxygen content at the interface could result in the optimal interface for the applications of high mobility electronic devices.
Heuristic optimization of analytic laser pulses for vibrational stabilization of ultracold KRb
Authors: Guerrero Rubén D. , Castellanos Maria A. , Arango Carlos A.
Published: December 2018

We proposed a methodology that allows to maximize the population transfer from a high vibrational state of the a3Σ+ triplet state to the vibrational ground state of the X1Σ+ singlet state though the optimization of one pump and one dump laser pulses. The pump pulse is optimized using a fitness function, heuristically improved, that includes the effect of the spin-orbit coupling of the KRb [b-A]-scheme. The dump pulse is optimized to maximize the population transfer to the ground state. We performed a comparison with the case in which the pump and dump pulses are optimized to maximize the population transfer to the ground state employing a genetic algorithm with a single fitness function. The heuristic approach turned out to be 70% more efficient than a quantum optimal control optimization employing a single fitness function. The method proposed provides simple pulses that have an experimental realm.
Integer quantum Hall effect in graphene channel with p-n junction at domain wall in a strained ferroelectric film
Authors: Strikha Maksym V. , Kurchak Anatolii I. , Morozovska Anna N.
Published: December 2018

We revealed that 180° domain walls in a strained ferroelectric film can induce p-n junctions in a graphene channel and lead to the nontrivial temperature and gate voltage dependences of the perpendicular modes of the integer quantum Hall effect (IQHE). In particular, the number of perpendicular modes v⊥, corresponding to the p-n junction across the graphene channel, varies with the gate voltage increase from small integers to higher non-integer numbers, e.g., v⊥ = 1.9, 2, …, 5.1, 6.875, …, 9.1, …, 23,…, 37.4, in the vicinity of the transition temperature from the ferroelectric to paraelectric phase. The non-integer numbers and their irregular sequence principally differ from the sequence of non-integer numbers ν = 3/2, 5/3, … reported earlier. The unusual v⊥-numbers originate from significantly different numbers of the edge modes, ν1 and ν2, corresponding to different concentrations of carriers in the left (n1) and right (n2) domains of the p-n junction boundary. The concentrations n1 and n2 are determined by the gate voltage and spontaneous polarization contributions, and so their difference originates from different directions of the spontaneous polarization in different domains of the strained ferroelectric film. The difference between n1 and n2 disappears with the vanishing of the film spontaneous polarization in a paraelectric phase. The temperature transition from the ferroelectric to paraelectric phase taking place in a strained ferroelectric film can be varied in a wide temperature range by an appropriate choice of misfit strain so that the first plateaus of the predicted IQHE effect can be observed even at room temperatures.
Origin of electronic localization in metal-insulator transition of phase change materials
Authors: Sarkar I. , Perumal K. , Kulkarni S. , Drube W.
Published: December 2018

Tellurium based phase change materials are unique 3D-solids proposed to undergo Anderson type metal-insulator transition. However, the origin of this transition is not unambiguously understood. Here, we report combined high energy resolution photoemission spectroscopy and high k-resolution X-ray diffraction measurements on a reversibly phase switched Ge2Sb2Te5 film. The results resolve the ambiguity between previous spectroscopic data and the proposed theoretical model for the origin of Anderson localization in these materials. Furthermore, by switching between the metallic state to insulating and back to metallic, we probe the electronic structure evolution in the phase change material.
Collective hydrogen-bond rearrangement dynamics in liquid water
Authors: Schulz R. , von Hansen Y. , Daldrop J. O. , Kappler J. , Noé F. , Netz R. R.
Published: December 2018

We investigate barrier-crossing processes corresponding to collective hydrogen-bond rearrangements in liquid water using Markov state modeling techniques. The analysis is based on trajectories from classical molecular dynamics simulations and accounts for the full dynamics of relative angular and separation coordinates of water clusters and requires no predefined hydrogen bond criterium. We account for the complete 12-dimensional conformational subspace of three water molecules and distinguish five well-separated slow dynamic processes with relaxation times in the picosecond range, followed by a quasi-continuum spectrum of faster modes. By analysis of the Markov eigenstates, these processes are shown to correspond to different collective interchanges of hydrogen-bond donors and acceptors. Using a projection onto hydrogen-bond states, we also analyze the switching of one hydrogen bond between two acceptor water molecules and derive the complete transition network. The most probable pathway corresponds to a direct switch without an intermediate, in agreement with previous studies. However, a considerable fraction of paths proceeds along alternative routes that involve different intermediate states with short-lived alternative hydrogen bonds or weakly bound states.
Cascade random-quasi-phase-matched harmonic generation in polycrystalline ZnSe
Authors: Kupfer R. , Quevedo H. J. , Smith H. L. , Lisi L. A. , Tiwari G. , Richmond C. G. , Bowers B. B. , Fang L. , Hegelich B. M.
Published: December 2018

We experimentally and numerically investigated the cascade random-quasi-phase-matched harmonic generation in polycrystalline zinc selenide with tightly focused mid-infrared nanosecond laser pulses. We observed a sharp transition between two distinct intensity scaling regimes as a function of pump energy from sub IN to super IN, where I is the pump intensity and N is the harmonic order. To gain an understanding of the observations of this complex nonlinear process, we carried out simulations of the coupled three-wave mixing equations with random grain sizes and orientations. We found a grain size dependence of the effective phase-matching condition, suggesting that manipulation of grain size can be an effective pathway to phase-matching optimization. This approach may provide a framework for effectively enhancing high harmonic generation and other wave mixing effects in polycrystalline materials.
On the macroscopic modeling of the rheology and Ostwald ripening of dilute stabilized emulsions
Authors: Mwasame Paul M. , Wagner Norman J. , Beris Antony N.
Published: December 2018

Stabilized-emulsions often undergo Ostwald ripening owing to the higher solubility of the smaller droplets. Their rheological properties are a direct result of the interplay between their microstructure and flow, which in turn affect their processing as well as their applications. In a recent study [Mwasame et al., “On the macroscopic modelling of dilute emulsions under flow,” J. Fluid Mech. 831, 433–473 (2017)], the use of a unit determinant conformation tensor to represent morphological changes has been advanced within the context of a thermodynamically consistent theory for a dilute monodisperse emulsion. The resulting model was validated against previously developed asymptotic theory that was also used to obtain all model parameters. In the present work, the first key innovation is to show how this theory can be extended to allow for multiple conformation tensors, subject to a single joint constraint originating from the mass conservation of the dispersed phase, in order to allow for the representation of dilute polydisperse emulsions undergoing Ostwald ripening. The second enabling innovation of this work is to show how to introduce correct dissipative terms into the dissipation bracket to account for mass transfer processes. The approach is illustrated for the particular case of a bidisperse emulsion. The model illustrates how multiple transport phenomena and thermodynamic effects can be seamlessly combined within a thermodynamically consistent approach. This work allows for not only the coexistence of a bimodal population of droplets but also the evaluation of their deformability and effective rheology in the presence of Ostwald ripening as the largest size droplets increase in mass at the expense of the smaller ones.
Mechanism of bulk charging behavior of ethylene propylene rubber subjected to surface charge accumulation
Authors: Lei Zhipeng , Li Chuanyang , Men Rujia , He Jinliang
Published: December 2018

To investigate the bulk charging behavior of ethylene propylene rubber subjected to surface charge accumulation, surface potential decay (SPD) measurement and electro-acoustic method were employed, after the sample was treated by a corona discharge for different time durations. The space charge behavior and trap distribution were obtained. The results show that the surface potential decay (SPD) property correlated with charging time and surface charge polarity. The decay rate of surface potential correlates with charging time, where SPD rate decreases with the increase of charging time. The accumulated surface charges can be injected into the bulk state, and the bulk charging property has a strong correlation with corona treatment time duration. The long-time corona treated sample has a lower initial SPD value. Surface trap distribution influences the accumulation and injection characteristics of the carriers. A plurality of charges will be injected into the material and then trapped as space charges in the interior material. As a result, the trapped space charge can affect surface potential significantly, especially for samples with longer corona treatment duration.
Ultrafast electron hole plasma dynamics in chemically pristine and Ag-doped ZnO nanorods
Authors: Sarkar Jit , Menon Shankar G. , Madhumitha C. , Karthikeyan B. , Kamaraju N.
Published: December 2018

The ultrafast dynamics of femotosecond laser excited carriers in the assembly of chemically pristine and Ag-doped ZnO nanorods is studied using the two-color pump-probe spectroscopy technique with the central photon energy of the pump pulse equal to the bandgap of the nanorods ensemble (∼3.14 eV) and the central photon energy of the probe pulse kept at 1.57 eV. On photo-excitation at 3.14 eV with an excited carrier density of ∼1020cm−3, about an order higher than the Mott density of bulk ZnO, the time delayed probe transmission displays tri-exponential decay exhibiting three decay mechanisms: (i) ultrafast electron-phonon thermalization of the order of ∼0.40 ps, (ii) trap mediated decay with a time constant of ∼9 ps, and (iii) e-h recombination with a time constant of ∼650 ps. It is observed that as the carrier density increases, the first two decay processes get longer on contrary to the recombination time which gets shorter. A detailed analysis of the faster decay process through the Two Temperature Model of ultrafast carrier relaxation supports our observation. Doping of Ag in these nanorods is found to introduce new defect states which alter the carrier dynamics significantly.
Photoinduced heat conversion enhancement of metallic glass nanowire arrays
Authors: Uzun Ceren , Meduri Chandrasekhar , Kahler Niloofar , de Peralta Luis Grave , McCollum Jena M. , Pantoya Michelle , Kumar Golden , Bernussi Ayrton A.
Published: December 2018

Materials with high photo-thermal efficiency are essential in a wide variety of applications from medicine to renewable energy. Photo-thermal materials effectively absorb and convert light into heat. Nanostructures have proven to enhance absorption and heat retention owing to their large surface areas and restricted heat pathways. Here, we demonstrate that the optical absorption and heat conversion in near-infrared can be enhanced by using metallic glass nanowires whose geometry can be readily tailored through thermoplastic molding. Infrared thermography measurements and heat transport simulations reveal that the photoinduced temperature rise can be amplified by increasing the length of nanowires and decreasing the thickness of the supporting substrate. A temperature above 500 °C can be rapidly achieved to induce a controlled phase transformation from amorphous to crystalline state in metallic glass nanowires, while maintaining their geometrical integrity. Photoinduced temperature rise can be used in optical ignition applications as demonstrated by an example of thermite powder.
Solving the Schrödinger equation of hydrogen molecule with the free complement–local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ
Authors: Nakashima Hiroyuki , Nakatsuji Hiroshi
Published: December 2018

The free-complement (FC) theory for solving the Schrödinger equation (SE) was applied to calculate the potential energy curves of the ground and excited states of the hydrogen molecule (H2) with the 1Σg+, 1Σu+, 3Σg+, 3Σu+, 1Πg, 1Πu, 3Πg, 3Πu, 1Δg, 1Δu, 3Δg, 3Δu, 1Φg, 1Φu, 3Φg, and 3Φu symmetries (in total, 54 states). The initial functions of the FC theory were formulated based on the atomic states of the hydrogen atom and its positive and negative ions at the dissociation limits. The local Schrödinger equation (LSE) method, which is a simple sampling-type integral-free methodology, was employed instead of the ordinary variational method and highly accurate results were obtained stably and smoothly along the potential energy curves. Thus, with the FC-LSE method, we succeeded to perform the comprehensive studies of the H2 molecule from the ground to excited states belonging up to higher angular momentum symmetries and from equilibriums to dissociation limits with almost satisfying spectroscopic accuracy, i.e., 10−6 hartree order around 1 cm−1, as absolute solutions of the SE by moderately small calculations.
Bulk-or-interface assignment of heterodyne-detected chiral vibrational sum frequency generation signal by its polarization dependence
Authors: Okuno Masanari , Ishibashi Taka-aki
Published: December 2018

Polarization dependence of heterodyne-detected chiral vibrational sum frequency generation (VSFG) was examined for thin films of polylactic acids and neat limonene liquid far from electronic resonance. The enantiomers of polylactic acid films on silica substrates were successfully distinguished, and their chiral VSFG signals were ascribed not to bulk but to the interfaces by comparing chiral signals observed in reflection in the S-polarized VSFG, P-polarized visible, and P-polarized infrared and P-polarized VSFG, S-polarized visible, and P-polarized infrared polarization combinations with theoretical model calculations. In the same way, the chiral VSFG signal of neat limonene was assigned to bulk, which is consistent with the previous assignment. The method employed for assigning the source of chiral signals to the bulk or the interface may be useful for organic films on substrates with low refractive indices and thick samples.
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations
Authors: Deichmann Gregor , van der Vegt Nico F. A.
Published: December 2018

Several molecular coarse-graining methods have been proposed in recent years to derive chemical- and state-point transferable force fields. While these force fields describe structural and thermodynamic properties in good agreement with fine-grained models and experiments, dynamic properties are usually overestimated. Herein, we examine if the long-time dynamic properties of molecular coarse-grained (CG) systems can be correctly represented by employing a dissipative particle dynamics (DPD) thermostat, which is “bottom-up informed” by means of a variant of the Markovian Mori-Zwanzig (MZ) DPD coarse-graining method. We report single-site and multiple-site CG models for a monomer, dimer, and 24mer based on 2,2-dimethyl propane as a chemical repeat unit and report data obtained from MZ-DPD simulations of liquids, polymer solutions, and polymer melts. We find that despite incomplete time scale separation of the molecular CG model, MZ-DPD achieves quantitative accuracy in predicting diffusive dynamics in single-component liquids and polymer solutions (24mers in a dimer solvent). We also find that MZ-DPD simulations of molecular penetrant diffusion in polymer networks do not reach quantitative agreement with the fine-grained model. Modeling diffusion governed by the activated barrier crossing of small molecular penetrants in these dense systems requires an accurate description of energy barriers, presumably combined with the treatment of memory effects. The use of a MZ-DPD thermostat extends the scope and applicability of molecular CG models for multicomponent systems where a correct description of the relative diffusion rates of the different components is important.
Structure, stability, electronic, magnetic, and catalytic properties of monometallic Pd, Au, and bimetallic Pd–Au core-shell nanoparticles
Authors: Wang Qiang , Lu Xianfei , Zhen Yanzhong , Li Wei-qi , Chen Guang-hui , Yang Yanhui
Published: December 2018

Bimetallic core-shell nanoparticles (CSNPs) often exhibit excellent and tunable properties, depending on their composition, sizes, morphology, atomic arrangement, thickness, and sequence of both core and shell. In this study, the geometrical structure, thermodynamic stability, chemical activity, electronic and magnetic properties, and catalytic activity in the hydrogen evolution reaction (HER) of 13- and 55-atom Pd, Au NPs, and Pd–Au CSNPs were systematically investigated using density functional theory calculations. The results showed that Au atoms prefer to segregate to the surface-shell, while Pd atoms were inclined to aggregate in the core region for bimetallic Pd–Au CSNPs; therefore, Pd@Au CSNPs with an Au surface-shell were thermodynamically more favorable than both the monometallic Pd/Au NPs and the Au@Pd CSNPs with a Pd surface-shell. The Pd surface-shell of the Au@Pd CSNPs displayed a positive charge, while the Au surface-shell of the Au@Pd CSNPs exhibited a negative charge due to the charge transfer in the Pd–Au CSNPs, resulting in that the d-band center of Au@Pd with the Pd surface-shell showed larger shift toward the Fermi level and higher chemical activity. The Pd@Au CSNPs with the Au surface-shell showed similar d-band curves and d-band centers with monometallic Au NPs. All 13-atom Pd, Au NPs, and Pd–Au CSNPs were magnetic, while the 55-atom NPs were non-magnetic with symmetry partial density of states’ curves except for Pd55. Changing the location of Pd and Au atoms in the Pd–Au CSNPs influenced their total magnetic moments. In addition, an opposite trend was found: small 13-atom NPs with a Pd surface-shell showed superior HER activity to the ones with an Au surface-shell, while large 55-atom NPs with an Au surface-shell possessed higher HER activity than the ones with a Pd surface-shell.
Dependence of non-reciprocity in spin wave excitation on antenna configuration
Authors: Shibata Koji , Kasahara Kenji , Nakayama Kazuyuki , Kruglyak Volodymyr V. , Aziz Mustafa M. , Manago Takashi
Published: December 2018

The dependence of nonreciprocity of excitation of magnetostatic surface waves on antenna width was investigated experimentally and theoretically. The nonreciprocity was successfully modified by changing the excitation antenna width. The nonreciprocity ratio, which was defined as the spin wave intensity under negative bias field divided by that under positive bias field, was found to decrease with increasing antenna width. Micromagnetic simulations revealed that this decrease in the nonreciprocity ratio originates from the rapid decrease in the in-plane excitation field compared to the perpendicular excitation field with reducing the antenna width.
Provoking predetermined aperiodic patterns in human brainwaves
Authors: Phogat Richa , Parmananda P.
Published: December 2018

In the present work, electroencephalographic recordings of healthy human participants were performed to study the entrainment of brainwaves using a variety of stimuli. First, the periodic entrainment of the brainwaves was studied using two different stimuli in the form of periodic auditory and visual signals. The entrainment with the periodic visual stimulation was consistently observed, whereas the auditory entrainment was inconclusive. Hence, a photic (visual) stimulus, where two frequencies were presented to the subject simultaneously, was used to further explore the bifrequency entrainment of human brainwaves. Subsequently, the evolution of brainwaves as a result of an aperiodic stimulation was explored, wherein an entrainment to the predetermined aperiodic pattern was observed. These results suggest that the aperiodic entrainment could be used as a tool for guided modification of brainwaves. This could find possible applications in processes such as epilepsy suppression and biofeedback.
Geometry and arithmetic of crystallographic sphere packings
Authors: Kontorovich Alex , Nakamura Kei
Published: December 2018

Significance

This paper studies generalizations of the classical Apollonian circle packing, a beautiful geometric fractal that has a surprising underlying integral structure. On the one hand, infinitely many such generalized objects exist, but on the other, they may, in principle, be completely classified, as they fall into, only finitely, many “families,” all in bounded dimensions.
Bipolar switching by HCN voltage sensor underlies hyperpolarization activation
Authors: Cowgill John , Klenchin Vadim A. , Alvarez-Baron Claudia , Tewari Debanjan , Blair Alexander , Chanda Baron
Published: December 2018

Significance

Hyperpolarization-activated, cyclic nucleotide-gated (HCN) channels show an inverted voltage response compared with virtually all other voltage-gated channels, opening on hyperpolarization rather than depolarization. Although the structure of the HCN1 channel was recently solved, the structural element(s) responsible for the inverted gating polarity of HCN is not known. Here, we use a hierarchical approach, by first characterizing the functional contribution of each structural element to channel gating, and then identifying the critical interactions between these elements. Our studies reveal that the HCN voltage sensor can gate the same pore open on both depolarization and hyperpolarization, thereby acting as a bipolar switch. Elements in the pore domain shut off the depolarization-activation pathway in wild-type channels.
Two separate functions of NME3 critical for cell survival underlie a neurodegenerative disorder
Authors: Chen Chih-Wei , Wang Hong-Ling , Huang Ching-Wen , Huang Chang-Yu , Lim Wai Keong , Tu I-Chen , Koorapati Atmaja , Hsieh Sung-Tsang , Kan Hung-Wei , Tzeng Shiou-Ru , Liao Jung-Chi , Chong Weng Man , Naroditzky Inna , Kidron Dvora , Eran Ayelet , Nijim Yousif , Sela Ella , Feldman Hagit Baris , Kalfon Limor , Raveh-Barak Hadas , Falik-Zaccai Tzipora C. , Elpeleg Orly , Mandel Hanna , Chang Zee-Fen
Published: December 2018

Significance

It is known that nutrient starvation stimulates mitochondrial fusion for cell survival. In this study, a homozygous mutation in the
NME3
gene, which encodes an NDP kinase, was identified in a fatal neurodegenerative disorder. Cells derived from the patient were deficient of NME3 and intolerant to glucose starvation. Patient cells were used to demonstrate that NME3 rescued cell survival by two separate functions, namely stimulation of mitochondrial fusion and NDP kinase activity. Since mitochondrial dynamics and energy efficiency are important for neuronal development, our data suggest a link between two functions of NME3 and a fatal neuronal disorder.
El uso de la cortesía lingüística en la petición en español y alemán en un intercambio de colaboración virtual
Authors: Vinagre Margarita , Suárez María
Published: December 2018

Estudios sobre el modo de realizar las peticiones en los entornos presenciales señalan que, en situaciones en las que existe una distancia social grande entre los interlocutores, el hablante buscará salvaguardar la imagen del oyente y mitigar la imposición mediante el uso de estrategias de cortesía negativa o indirecta. En los entornos virtuales por el contrario, un número creciente de estudios señala que, ante la petición, los participantes tienden a emplear estrategias de cortesía positiva en vez de negativa o emplean la cortesía lingüística de un modo distinto al de los entornos presenciales. En este estudio presentamos un análisis de las peticiones y estrategias de cortesía empleadas por cuatro participantes en un proyecto de colaboración virtual en eTandem. Además de corroborar lo ya descubierto en estudios previos sobre el uso de la cortesía lingüística en entornos virtuales, los resultados parecen indicar que el modo de realizar la petición en este entorno no está determinado por la lengua y cultura propia sino que imita el modelo presentado por el compañero, además de tener en cuenta otros aspectos como la asimetría en la relación.
Identifying verb collocational patterns in a specialized medical journal corpus
Authors: Verdaguer Isabel , Noguchi Judy
Published: December 2018

This paper examines the collocational patterns of frequent verbs in medical research articles, and proposes a way to help non-native speakers of English learn word combinations frequently used in specific professional genres. We explore the correlations in the syntactico-semantic behavior and the collocational patterns of related verbs, in order to systematically teach recurrent word combinations.To this end, we present a corpus-based analysis of the collocational patterning of the verbs which belong to the same semantic frame inFrameNet, the frame EVIDENCE. These verbs were identified in 397 medical research articles from a pre-release version of the PERC (Professional English Research Consortium) corpus (3,155,118 tokens and 115,960 word types). The verbs examined, in approximate order of degree of increasing certainty, aresuggest, argue, show, reveal, prove, demonstrate, substantiate, verify, confirmandcorroborate. The results reveal that verbs that can be grouped into semantic and syntactic coherent sets also share combinatorial properties. We conclude that, rather than studying isolated verbs, making learners aware of these patterns of verb groups can greatly contribute toward efficient learning of the language of professional texts.
No effect of HMB or α‐HICA supplementation on training‐induced changes in body composition
Authors: Teixeira Filipe J. , Matias Catarina N. , Monteiro Cristina P. , Valamatos Maria J. , Reis Joana F. , Batista Ana , Oliveira Ana C. , Alves Francisco , Sardinha Luís B. , Phillips Stuart M.
Published: December 2018

β‐hydroxy‐β‐methylbutyrate (calcium: HMB‐Ca and free acid: HMB‐FA) and α‐hydroxyisocaproic acid (α‐HICA) are leucine metabolites that have been proposed to improve body composition and strength when combined with resistance exercise training (RET). In this double‐blind randomized controlled pragmatic trial, we evaluated the effects of off‐the‐shelf supplements: α‐HICA, HMB‐FA and HMB‐Ca, on RET‐induced changes in body composition and performance. Forty men were blocked randomized to receive α‐HICA (n = 10, fat‐free mass [FFM] = 62.0 ± 7.1 kg), HMB‐FA (n = 11, FFM = 62.7 ± 10.5 kg), HMB‐Ca (n = 9, FFM = 65.6 ± 10.1 kg) or placebo (PLA; n = 10, FFM = 64.2 ± 5.7 kg). The training protocol consisted of a whole‐body resistance training routine, thrice weekly for 8 weeks. Body composition was assessed by dual‐energy x‐ray absorptiometry (DXA) and total body water (TBW) by whole‐body bioimpedance spectroscopy (BIS), both at baseline and at the end of weeks 4 and 8. Time‐dependent changes were observed for increase in trunk FFM (p < 0.05). No statistically significant between‐group or group‐by‐time interactions were observed. Supplementation with HMB (FA and Ca) or α‐HICA failed to enhance body composition to a greater extent than placebo. We do not recommend these leucine metabolites for improving body composition changes with RET in young adult resistance trained men.
The Functional Status Examination in Mild Traumatic Brain Injury: A TRACK-TBI Sub-Study
Authors: Zahniser Evan , Temkin Nancy R , Machamer Joan , Barber Jason , Manley Geoffrey T , Markowitz Amy J , Dikmen Sureyya S ,   TRACK-TBI Investigators
Published: December 2018

Objective

The Functional Status Examination (FSE) is a comprehensive measure of functional status post-traumatic brain injury (TBI) that has primarily been used in studies of moderate-to-severe TBI. The present observational study examines functional status using the FSE among patients who sustained mild TBIs (mTBIs; defined as Glasgow Coma Scale [GCS] = 13–15 at admission) seen in a Level 1 trauma center. Study aims included examining the course of functional status following mTBI, as well as exploring relationships of the FSE and other relevant constructs among those with GCS = 13–15.

Method

Participants were assessed at 2 weeks (n = 112), 3 months (n = 113), 6 months (n = 106), and 12 months (n = 88) post-injury for changes in functional status resulting both (a) from all injuries and (b) from TBI only.

Results

Among seven domains of day-to-day functioning, participants generally experienced the greatest disruption in their primary activity (work or school) and in leisure and recreation. Subjects’ overall functional status tended to improve over time, with sharpest increases in functionality occurring in the first 3 months post-injury. However, some subjects continued to report functional limitations even at 12 months post-injury. Functional status was largely unrelated to neurocognitive functioning, but related strongly to post-traumatic symptoms, life satisfaction, and emotional well-being, particularly at 3 months post-injury and beyond.

Conclusion

Findings indicate that functional impairments related to mTBI may be more likely to persist than widely believed, with those who experience lingering functional deficits at particular risk for emotional health difficulties.