bluuebunny/crossref_metadata_2025 huggingface dataset:
Non-conventional charge transport in organic semiconductors: magnetoresistance and thermoelectricity
Authors: Fenwick Oliver , Orgiu Emanuele
Published: January 2017

Magnetoresistance and thermoelectricity require additional properties of materials beyond their ability to transport charge, namely a large resistive response to a magnetic field, or in the case of thermoelectrics a large Seebeck coefficient combined with low thermal conductivity.
Self-neutralizing oligonucleotides with enhanced cellular uptake
Authors: Yanachkov Ivan , Zavizion Boris , Metelev Valeri , Stevens Laura J. , Tabatadze Yekaterina , Yanachkova Milka , Wright George , Krichevsky Anna M. , Tabatadze David R.
Published: January 2017

There is tremendous potential for oligonucleotide (ON) therapeutics, but low cellular penetration due to their polyanionic nature is a major obstacle.
A copper-catalyzed reaction of oximes with diisopropyl azodicarboxylate: an alternative method for the synthesis of oxime carbonates
Authors: Usman Muhammad , Ren Zhi-Hui , Wang Yao-Yu , Guan Zheng-Hui
Published: January 2017

A Cu-catalyzed protocol is described for the transformation of oximes to the corresponding carbonate derivatives.
A novel withanolide with an unprecedented carbon skeleton from Physalis angulata
Authors: Sun Cheng-Peng , Kutateladze Andrei G. , Zhao Feng , Chen Li-Xia , Qiu Feng
Published: January 2017

Aromaphysalin A (1), possessing an exceptional C(11)–C(15) bond and a rearranged 4,9-cyclized aromatic ring, is isolated from of Physalis angulata.
Atomic layer deposition of Al2O3 on MoS2, WS2, WSe2, and h-BN: surface coverage and adsorption energy
Authors: Park Taejin , Kim Hoijoon , Leem Mirine , Ahn Wonsik , Choi Seongheum , Kim Jinbum , Uh Joon , Kwon Keewon , Jeong Seong-Jun , Park Seongjun , Kim Yunseok , Kim Hyoungsub
Published: January 2017

The adsorption energies of trimethyl-aluminum on 2D crystals are extracted by quantifying the surface coverage of Al2O3 grown by atomic layer deposition.
High performance and tunable artificial muscle based on two-way shape memory polymer
Authors: Fan J. , Li G.
Published: January 2017

Polymeric artificial muscle by twist insertion in precursor fiber is a recent discovery. This study shows that chemically cross-linked two-way shape memory polymer muscles have remarkable and tunable axial actuation with lower actuation temperature.
Phosphoric acid doped hydrophobic ionic liquid-based composite membranes for anhydrous proton exchange membrane application
Authors: Lin Bencai , Qiao Gang , Chu Fuqiang , Zhang Shuai , Yuan Ningyi , Ding Jianning
Published: January 2017

In this study, phosphoric acid doped hydrophobic ionic liquid-based composite membranes are successfully synthesized and characterized.
In vivo protein corona patterns of lipid nanoparticles
Authors: Amici A. , Caracciolo G. , Digiacomo L. , Gambini V. , Marchini C. , Tilio M. , Capriotti A. L. , Colapicchioni V. , Matassa R. , Familiari G. , Palchetti S. , Pozzi D. , Mahmoudi M. , Laganà A.
Published: January 2017

In vitro and in vivo biological identity of nanoparticles are substantially different.
Color tunable emission and energy transfer in LaSi3N5:Ce3+,Tb3+phosphors for UV white LEDs
Authors: Du Fu , Zhuang Weidong , Liu Ronghui , Liu Yuanhong , Zhong Jiyou , Gao Pin , Zhang Xia , Gao Wei , Shao Lengleng
Published: January 2017

Tunable blue-green-emitting LSN:0.09Ce3+,yTb3+phosphors white-light UV LED.
Catalpol prevents alteration of cholesterol homeostasis in non-alcoholic fatty liver disease via attenuating endoplasmic reticulum stress and NOX4 over-expression
Authors: Yan Jiting , Wang Changyuan , Jin Yue , Meng Qiang , Liu Qi , Liu Zhihao , Liu Kexin , Sun Huijun
Published: January 2017

Catalpol has protective effects against hepatic lipid accumulation and alteration of cholesterol homeostasis in HFD- and PA-induced NAFLDviainhibiting ER stress and NOX4 over-expression.
Synthesis of di(ethylene glycol)-functionalized diketopyrrolopyrrole derivative-based side chain-conjugated polymers for bulk heterojunction solar cells
Authors: Lee Rong-Ho , Yang Lun-Cheng , Wu Jeng-Yue , Jeng Ru-Jong
Published: January 2017

Synthesis of diketopyrrolopyrrole derivatives based side-chain conjugated polymers for solar cells.
Double dimensionally ordered nanostructures: toward a multifunctional reinforcing nanohybrid for epoxy resin
Authors: Zha Ruhua , Chen Ming , Shi Tuo , Nadimicherla Reddeppa , Jiang Tongwu , Zhang Zongwen , Zhang Min
Published: January 2017

Multifunctional intercalation between a monodisperse 0D nano-TiO2 ball cactus and 2D layered MMT and their synergistic impacts to the epoxy matrix.
Enhanced visible light response of a WO3 photoelectrode with an immobilized fibrous gold nanoparticle assembly using an amyloid-β peptide
Authors: Onoda Akira , Harada Hirofumi , Uematsu Taro , Kuwabata Susumu , Yamanaka Ryo , Sakurai Shinichi , Hayashi Takashi
Published: January 2017

A WO3 photoelectrode immobilizing a fibrous gold nanoparticle (AuNP) assembly using an amyloid-β (Aβ) peptide exhibits enhanced photocurrent generation upon visible light irradiation.
Dual-initiator alkoxyamines with an N-tert-butyl-N-(1-diethylphosphono-2,2-dimethylpropyl) nitroxide moiety for preparation of block co-polymers
Authors: Audran Gérard , Bagryanskaya Elena , Edeleva Mariya , Marque Sylvain R. A. , Yamasaki Toshihide
Published: January 2017

Novel SG1-based alkoxyamines were used as initiators for preparation of block-copolymers both, by sequential NMP and by graft-polymerization.
Catalysis in flow: O2 effect on the catalytic activity of Ru(OH)x/γ-Al2O3 during the aerobic oxidation of an alcohol
Authors: Brazier John B. , Hellgardt Klaus , Hii King Kuok (Mimi)
Published: January 2017

Different roles of O2 in the Ru-catalysed aerobic oxidation of alcohols have been delineated.
Pharmacology students’ perceptions of creating multimodal digital explanations
Authors: Nielsen W. , Hoban G. , Hyland C. J. T.
Published: January 2017

Students can now digitally construct their own representations of scientific concepts using a variety of modes including writing, diagrams, 2-D and 3-D models, images or speech, all of which communicate meaning. In this study, final-year chemistry students studying a pharmacology subject created a “blended media” digital product as an assignment to summarize an independently prepared technical literature review on a current research topic in pharmacology for a non-expert audience. A blended media is a simplified way for students to combine a variety of modes to complement a narration to explain a concept to others. In this study, the students learned how to create a blended media during a one-hour workshop, and used the technique to create the representation as an assessment task. The research question that guided the study was, “What are the students’ perceptions of making a digital product such as blended media and how did these shape their multimodal awareness?” We draw from theoretical perspectives in multimodalities, representations and meaning making. Data included interviews at three points of the semester, the literature review and the digital media product. We present three case studies with volunteering students, who demonstrated a strong awareness of effective communications techniques as they attended to the audience. Making a blended media is a creative way for chemistry students to summarize complex scientific information and as a task may help to focus their multimodal awareness and developing communications skills.
Fracture of a model cohesive granular material
Authors: Schmeink Alexander , Goehring Lucas , Hemmerle Arnaud
Published: January 2017

We explore the fracture properties of a model cohesive granular medium consisting of glass beads held together by solidified polymer bridges.
3,4-Dinitro-1-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine (HANTP) and its salts: primary and secondary explosives
Authors: Fu Wei , Zhao Baojing , Zhang Man , Li Chuan , Gao Huiqi , Zhang Jun , Zhou Zhiming
Published: January 2017

The combination of superior energetic structural fragments is a feasible route to design new energetic materials.
Ultrahigh energy storage and ultrafast ion diffusion in borophene-based anodes for rechargeable metal ion batteries
Authors: Rao Dewei , Zhang Lingyan , Meng Zhaoshun , Zhang Xirui , Wang Yunhui , Qiao Guanjun , Shen Xiangqian , Xia Hui , Liu Jiehua , Lu Ruifeng
Published: January 2017

Since the turn of the new century, the increasing demand for high-performance energy storage systems has generated considerable interest in rechargeable ion batteries.
Self-organization towards complex multi-fold meso-helices in the structures of Wells–Dawson polyoxometalate-based hybrid materials for lithium-ion batteries
Authors: Li Mengting , Cong Lina , Zhao Jiao , Zheng Tiantian , Tian Rui , Sha Jingquan , Su Zhongmin , Wang Xinlong
Published: January 2017

Wells–Dawson polyoxometalate-based hybrids with the most complex meso-helices were used as anode materials in lithium-ion batteries for the first time.
Electronic transport properties of carbon and boron nitride chain heterojunctions
Authors: Zhou Yi , Li Yifan , Li Jie , Dong Jichen , Li Hui
Published: January 2017

Long, stable, and free-standing linear atomic carbon chains and boron nitride (BN) chains have been carved out from their 2D sheets recently [Meyer et al., Nature, 2008, 454(7202), 319; Jin et al. Phys. Rev. Lett., 2009, 102(20), 205501; Cretu et al., ACS Nano, 2014, 8(12), 11950], which could be used as transport channels or on-chip interconnects for field-effect transistors.
GLP-1 analogue-induced weight loss does not improve obesity-induced AT dysfunction
Authors: Pastel Emilie , McCulloch Laura J. , Ward Rebecca , Joshi Shivam , Gooding Kim M. , Shore Angela C. , Kos Katarina
Published: January 2017

Glucagon-like peptide-1 (GLP-1) analogues aid weight loss that improves obesity-associated adipose tissue (AT) dysfunction. GLP-1 treatment may however also directly influence AT that expresses the GLP-1 receptor (GLP-1R). The present study aimed to assess the impact of GLP-1 analogue treatment on subcutaneous AT (SCAT) inflammatory and fibrotic responses, compared with weight loss by calorie reduction (control). Among the 39 participants with Type 2 diabetes recruited, 30 age-matched participants were randomized to 4 months treatment with Liraglutide (n=22) or calorie restriction based on dietetic counselling (n=8). Assessments included clinical characteristics and repeated subcutaneous abdominal AT biopsies. Liraglutide resulted in weight loss in most participants (−3.12±1.72 kg, P=0.007) and significant reduction in visceral AT (VAT). It was more effective in lowering fasting glucose, in comparison with weight loss by dieting. However, tumour necrosis factor-α (TNFA) AT-expression (P=0.0005), macrophage chemoattractant protein-1 (MCP-1) expression (P=0.027) and its serum levels (P=0.048) increased with Liraglutide, suggestive of an inflammatory response unlike in the diet arm in which a trend of lower cluster of differentiation 14 (CD14) expression (P=0.09) was found. Liraglutide treatment also increased expression of factors involved in extracellular matrix (ECM) deposition, transforming growth factor-β (TGFB) and collagen type 1 alpha 1 chain (COL1A1) (TGFB1: before 0.73±0.09 arbitrary units (AU), after 1.00±0.13 AU, P=0.006; COL1A1: 0.84±0.09 AU compared with 1.49±0.26 AU, P=0.026). Liraglutide thus appears to induce an inflammatory response in AT and influences ECM remodelling. Despite its superior effect on glycaemia, Liraglutide does not improve obesity-associated AT dysfunction in subcutaneous tissue. It is yet unclear whether this limits AT storage capacity for lipids. This may be of importance in patients being re-exposed to positive energy balance such as post GLP-1 discontinuation.
Influence of ultra‐high‐voltage hybrid reactive power compensation on the interrupting characteristics of CB at out‐of‐phase faults
Authors: Li Runchang , Liu Hongshun , Lou Jie , Wang Zhen , Li Bin , Ji Liang
Published: January 2017

The influence of hybrid reactive power compensation on the interrupting characteristics of circuit breakers (CBs) after out‐of‐phase interruptions has been analysed in this study. Comprehensive and accurate computations to compute the interrupting current, the transient recovery voltage (TRV) and the rate of rise of recovery voltage (RRRV) are provided. The computation results match the simulation results well and can provide valuable theoretical reference to evaluate the TRV of CBs at out‐of‐phase fault conditions. It can be concluded from the test results that the overvoltages can be effectively suppressed by installing opening resistor, but cannot be restrained when metal–oxide arresters are used or the compensation degrees of controlled shunt reactors are rapidly increased.
Einsatz einer Unterkiefer-Protrusionsschiene zur Behandlung von obstruktiver Schlafapnoe
Authors: Metaxas E. , Nicolaou Z. , Laspos C.
Published: January 2017

Das obstruktive Schlafapnoesyndrom (OSAS) ist eine häufig auftretende Erkrankung, die mit einer erhöhten Morbidität und Mortalität einhergeht. Es entsteht aufgrund einer Obstruktion des Nasopharynx, die zu einer Hypoxie führt. Die gängigste Behandlungsmethode von OSA besteht in der Verwendung von CPAP-Geräten (Continuous Positive Airway Pressure). Eine weitere Therapiemöglichkeit ist der Einsatz von mandibulären Protrusionsschienen (MADs), durch die der anteroposteriore Durchmesser des Rachens vergrößert und damit die Atmung erleichtert wird, was eine Atemwegsobstruktion verhindert. Die Daten für diesen Bericht wurden durch Beobachtung von 12 Patienten mit OSA erhoben. Bei 10 der 12 Patienten konnte eine signifikante Verbesserung sowohl des Apnoe-Hypopnoe-Index (AHI) als auch der Symptomatik festgestellt werden. Gemäß der Literatur sind Komplikationen durch die Verwendung von MADs zu erwarten. Die Mehrzahl der Patienten berichtete über vermehrte Sialorrhö in den ersten 2–3 Tagen der Therapie sowie über eine vorübergehende Schleimhautreizung. Trotz der bei einigen Patienten beobachteten leichten Komplikationen infolge der Verwendung des Geräts zeigt diese Studie, dass der Einsatz von MADs eine einfache, wirtschaftliche und effektive Möglichkeit zur Behandlung von Menschen mit OSA darstellt.
Stacking fault and defects in single domain multilayered hexagonal boron nitride
Authors: Henck Hugo , Pierucci Debora , Ben Aziza Zeineb , Silly Mathieu G. , Gil Bernard , Sirotti Fausto , Cassabois Guillaume , Ouerghi Abdelkarim
Published: January 2017

Two dimensional materials like graphene, transition metal dichalcogenides, and hexagonal boron nitride (h-BN) have attracted a keen interest over the past few years due to their possible integration in the next generation of nano-components. Here, we used high resolution X-ray photoemission spectroscopy and near-edge X-ray absorption fine structure (NEXAFS) to perform a complete study of stacking configuration and identify sp3 crystal deformations of a single domain h-BN crystal. The AA′ stacking was found to best reproduce features in the experimental B and N K-edges. The NEXAFS also shows that the splitting of the 1s to π* peak in the B K-edge, recently predicted by density functional theory, may be accounted for by the presence of AB′ stacking faults. The presence of this stacking fault has, as a result, the introduction of point defects in the crystal such as boron atoms in a pyramidal or sp3 configuration. Interstitial nitrogen defects are also present in the crystal forming a N-N pair as expected for a p-type h-BN crystal.
The effect of polarity on MOCVD growth of thick InGaN
Authors: Al Balushi Zakaria Y. , Redwing Joan M.
Published: January 2017

The growth of thick III-polar and N-polar InGaN was investigated in order to understand the effect of polarity on the structural quality, surface morphology and optical properties of metalorganic chemical vapor deposition grown films. Our results demonstrate smooth (0.7 nm RMS) thick N-polar InGaN layers that are free of hexagonal hillocks and V-pits. An enhancement in the indium incorporation was observed in the N-polar InGaN (∼13.0%) when compared to III-polar films (∼7.5%) grown under identical conditions. These results provide an alternative route to the fabrication of thick InGaN for use in strain reducing schemes for deep-green and red emitters.
Efficient pre-ionization by direct X-B mode conversion in VEST
Authors: Jo JongGab , Lee H. Y. , Kim S. C. , Kim S. H. , An Y. H. , Hwang Y. S.
Published: January 2017

Pre-ionization experiments with pure toroidal field have been carried out in VEST (Versatile Experiment Spherical Torus) to investigate the feasibility of direct XB mode conversion from perpendicular LFS (Low Field Side) injection for efficient pre-ionization. Pre-ionization plasmas are studied by measuring the electron density and temperature profiles with respect to microwave power and toroidal field strength, and 2D full wave cold plasma simulation using the COMSOL Multiphysics is performed for the comparison. It is experimentally figured out that exceeding the threshold microwave power (>3 kW), the parametric decay and localized collisional heating is observed near the UHR (Upper Hybrid Resonance), and the efficient XB mode conversion can be achieved in both short density scale length (Ln) and magnetic scale length (LB) region positioned at outboard and inboard sides, respectively. From the 2D full wave simulations, the reflection and tunneling of X-wave near the R-cutoff layer according to the measured electron density profiles are analyzed with electric field polarization and power flow. Threshold electric field and wave power density for parametric decay are evaluated at least more than 4.8 × 104 V/m and 100 W/cm2, respectively. This study shows that efficient pre-ionization schemes using direct XB mode conversion can be realized by considering the key factors such as Ln, LB, and transmitted wave power at the UHR. Application to Ohmic start-up experiment is carried out to confirm the effect of the pre-ionization schemes on tokamak plasma start-up in VEST.
Recovering dynamic correlation in spin flip configuration interaction through a difference dedicated approach
Authors: Chien Alan D. , Zimmerman Paul M.
Published: January 2017

This article introduces the restricted-active-space n-spin flip configuration interaction models, RAS(S)-SF and RAS(S,2h,2p)-SF, which provide highly correlated, yet low cost approaches for treating polyradical systems. These levels of theory add electronic degrees of freedom beyond those of previous spin flip approaches in order to achieve accurate ground and excited state energetics. The effects of additional dynamic correlation were investigated by comparing these two techniques to the prior RAS(h,p)-SF method on a variety of test systems, including multiple electronic states of methylene, tetramethyleneethane, three binuclear transition metal complexes, and a tetracene dimer. RAS(S,2h,2p)-SF significantly improves state descriptions in all cases and provides high accuracy even when using a minimal number of spin flips. Furthermore, this correlated level of theory is shown to be extensible to the large systems involved in singlet fission, where the multi-excitonic states in tetracene dimers are difficult to simulate with standard methods and therefore are still a matter of debate. Using a triple-zeta basis, the double triplet state, 1(TT), is predicted to be unbound. This result contradicts lower levels of theory and provides important insight into tetracene’s ability to undergo efficient singlet fission.
Transport of biomolecules to binding partners displayed on the surface of microbeads arrayed in traps in a microfluidic cell
Authors: Chen Xiaoxiao , Leary Thomas F. , Maldarelli Charles
Published: January 2017

Arrays of probe molecules integrated into a microfluidic cell are utilized as analytical tools to screen the binding interactions of the displayed probes against a target molecule. These assay platforms are useful in enzyme or antibody discovery, clinical diagnostics, and biosensing, as their ultraminiaturized design allows for high sensitivity and reduced consumption of reagents and target. We study here a platform in which the probes are first grafted to microbeads which are then arrayed in the microfluidic cell by capture in a trapping course. We examine a course which consists of V-shaped, half-open enclosures, and study theoretically and experimentally target mass transfer to the surface probes. Target binding is a two step process of diffusion across streamlines which convect the target over the microbead surface, and kinetic conjugation to the surface probes. Finite element simulations are obtained to calculate the target surface concentration as a function of time. For slow convection, large diffusive gradients build around the microbead and the trap, decreasing the overall binding rate. For rapid convection, thin diffusion boundary layers develop along the microbead surface and within the trap, increasing the binding rate to the idealized limit of untrapped microbeads in a channel. Experiments are undertaken using the binding of a target, fluorescently labeled NeutrAvidin, to its binding partner biotin, on the microbead surface. With the simulations as a guide, we identify convective flow rates which minimize diffusion barriers so that the transport rate is only kinetically determined and measure the rate constant.
Comparison of the structural properties of Zn-face and O-face single crystal homoepitaxial ZnO epilayers grown by RF-magnetron sputtering
Authors: Schifano R. , Riise H. N. , Domagala J. Z. , Azarov A. Yu. , Ratajczak R. , Monakhov E. V. , Venkatachalapathy V. , Vines L. , Chan K. S. , Wong-Leung J. , Svensson B. G.
Published: January 2017

Homoepitaxial ZnO growth is demonstrated from conventional RF-sputtering at 400 °C on both Zn and O polar faces of hydrothermally grown ZnO substrates. A minimum yield for the Rutherford backscattering and channeling spectrum, χmin, equal to ∼3% and ∼12% and a full width at half maximum of the 00.2 diffraction peak rocking curve of (70 ± 10) arc sec and (1400 ± 100) arc sec have been found for samples grown on the Zn and O face, respectively. The structural characteristics of the film deposited on the Zn face are comparable with those of epilayers grown by more complex techniques like molecular beam epitaxy. In contrast, the film simultaneously deposited on the O-face exhibits an inferior crystalline structure ∼0.7% strained in the c-direction and a higher atomic number contrast compared with the substrate, as revealed by high angle annular dark field imaging measurements. These differences between the Zn- and O-face films are discussed in detail and associated with the different growth mechanisms prevailing on the two surfaces.
Two-carrier transport-induced extremely large magnetoresistance in high mobility Sb2Se3
Authors: Huang Shiu-Ming , Yu Shih-Hsun , Chou Mitch
Published: January 2017

Large magnetoresistance (MR) has been widely reported in the A2B3 (A = Sb or Bi; B = Se or Te) family of topological insulators (TIs). Sb2Se3 is not a TI that was confirmed by the extracted zero Berry phase and the X-ray diffraction. An extremely large MR was observed in the Sb2Se3 crystals. This large MR increased quadratically with the magnetic field applied. The observed MR ratio was 830% at 10 K and 9 T, which was larger than that previously reported for all A2B3 family TIs. This large MR originated from two carriers with high mobility. The inversely square root of the MR ratio was proportional to the resistance.
Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts
Authors: Li Zhen , Lee Hee Sun , Darve Eric , Karniadakis George Em
Published: January 2017

Memory effects are often introduced during coarse-graining of a complex dynamical system. In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system arises in the context of Mori–Zwanzig formalism. Upon a pairwise decomposition, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD). GLE models the dynamics of a single coarse particle, while DPD considers the dynamics of many interacting CG particles, with both CG systems governed by non-Markovian interactions. We compare two different methods for the practical implementation of the non-Markovian interactions in GLE and DPD systems. More specifically, a direct evaluation of the non-Markovian (NM) terms is performed in LE-NM and DPD-NM models, which requires the storage of historical information that significantly increases computational complexity. Alternatively, we use a few auxiliary variables in LE-AUX and DPD-AUX models to replace the non-Markovian dynamics with a Markovian dynamics in a higher dimensional space, leading to a much reduced memory footprint and computational cost. In our numerical benchmarks, the GLE and non-Markovian DPD models are constructed from molecular dynamics (MD) simulations of star-polymer melts. Results show that a Markovian dynamics with auxiliary variables successfully generates equivalent non-Markovian dynamics consistent with the reference MD system, while maintaining a tractable computational cost. Also, transient subdiffusion of the star-polymers observed in the MD system can be reproduced by the coarse-grained models. The non-interacting particle models, LE-NM/AUX, are computationally much cheaper than the interacting particle models, DPD-NM/AUX. However, the pairwise models with momentum conservation are more appropriate for correctly reproducing the long-time hydrodynamics characterised by an algebraic decay in the velocity autocorrelation function.
Elucidating the energetic contributions to the binding free energy
Authors: Ahmad Mazen , Helms Volkhard , Kalinina Olga V. , Lengauer Thomas
Published: January 2017

New exact equations are derived for the terms contributing to the binding free energy (ΔG0) of a ligand-receptor pair using our recently introduced formalism which we here call perturbation-divergence formalism (PDF). Specifically, ΔG0 equals the sum of the average of the perturbation (pertaining to new interactions) and additional dissipative terms. The average of the perturbation includes the sum of the average receptor-ligand interactions and the average of the change of solvation energies upon association. The Kullback-Leibler (KL) divergence quantifies the energetically dissipative terms, which are due to the configurational changes and, using the chain rule of KL divergence, can be decomposed into (i) dissipation due to limiting the external liberation (translation and rotation) of the ligand relative to the receptor and (ii) dissipation due to conformational (internal) changes inside the receptor and the ligand. We also identify all exactly canceling energetic terms which do not contribute to ΔG0. Furthermore, the PDF provides a new approach towards dimensionality reduction in the representation of the association process and towards relating the dynamic (high dimensional) with the thermodynamic (one-dimensional) changes.
Ground-state properties of weakly bound helium-alkali trimers
Authors: Stipanović P. , Vranješ Markić L. , Zarić D. , Boronat J.
Published: January 2017

Weakly bound triatomic molecules consisting of two helium atoms and one alkali metal atom are studied by means of the diffusion Monte Carlo method. We determined the stability of 4He2A, 4He3HeA, and 3He2A, where A is one of the alkali atoms Li, Na, K, Rb, or Cs. Some of the trimers with 3He are predicted to be self-bound for the first time, but this is observed to be dependent on the He–A interaction potential model. In addition to the ground-state energy of the trimers, we determined their density, radial, and angular distributions. Many of them are spatially very extended, which qualifies them as quantum halo states.
Coupling between intra- and inter-chain orderings in flow-induced crystallization of polyethylene: A non-equilibrium molecular dynamics simulation study
Authors: Yang Junsheng , Tang Xiaoliang , Wang Zhen , Xu Tingyu , Tian Fucheng , Ji Youxin , Li Liangbin
Published: January 2017

Non-equilibrium molecular dynamics simulations have been performed to study the molecular mechanism of flow-induced crystallization (FIC) of polyethylene (PE). The end-to-end distance of chain Rete and the content of trans conformation Ctrans are extracted out to represent intra-chain conformation ordering at whole chain and segment levels, respectively, while orientation correlation function P, density ρ, and bond orientational order parameter Q4 are taken to depict inter-chain orders. Imposing the extension induces the intra-chain conformational ordering to occur first, which further couples with the inter-chain order and results in the formation of hexagonal packing. Further increasing strain leads to the appearance of orthorhombic order. The results demonstrate that the FIC of PE proceeds via a multi-stage ordering process, during which coupling occurs among stress, intra-chain conformation, and inter-chain orientation and density orderings. Analyzing the flow-induced energy evolution unveils that not only entropy but also energy plays an important role in the FIC.
An experimental study on the characteristics of wind-driven surface water film flows by using a multi-transducer ultrasonic pulse-echo technique
Authors: Liu Yang , Chen Wen-Li , Bond Leonard J. , Hu Hui
Published: January 2017

An experimental study was conducted to investigate the characteristics of surface water film flows driven by boundary layer winds over a test plate in order to elucidate the underlying physics pertinent to dynamic water runback processes over ice accreting surfaces of aircraft wings. A multi-transducer ultrasonic pulse-echo (MTUPE) technique was developed and applied to achieve non-intrusive measurements of water film thickness as a function of time and space to quantify the transient behaviors of wind-driven surface water film flows. The effects of key controlling parameters, including freestream velocity of the airflow and flow rate of the water film, on the dynamics of the surface water runback process were examined in great details based on the quantitative MTUPE measurements. While the thickness of the wind-driven surface water film was found to decrease rapidly with the increasing airflow velocity, various surface wave structures were also found to be generated at the air/water interface as the surface water runs back. The evolution of the surface wave structures, in the terms of wave shape, frequency and propagation velocity of the surface waves, and instability modes (i.e., well-organized 2-D waves vs. 3-D complex irregular waves), was found to change significantly as the airflow velocity increases. Such temporally synchronized and spatially resolved measurements are believed to be very helpful to elucidate the underlying physics for improved understanding of the dynamics of water runback process pertinent to aircraft icing phenomena.
Thermoelectric characterization of flexible micro-thermoelectric generators
Authors: Beretta D. , Massetti M. , Lanzani G. , Caironi M.
Published: January 2017

A new experimental setup for the characterization of flexible micro-thermoelectric generators is reported. The system can measure the power generated and the thermoelectric conversion efficiency of devices under mechanical stresses and deformations, in atmospheric environment and under vacuum, in the temperature interval 293 K–423 K, as a function of the load resistance and of the mechanical pressure, with an uncertainty on the temperature difference of ±0.02 K. The system has been tested on commercial rigid devices and on a custom-made, flexible, proof-of-concept, organic-inorganic hybrid generator made of eight thermocouples. Repeatability on the power generated and conversion efficiency within 5% and 3%, respectively, was demonstrated, and accuracy of the measurement was granted by minimization of all the potential sources of heat flux losses.
The time-fractional radiative transport equation—Continuous-time random walk, diffusion approximation, and Legendre-polynomial expansion
Authors: Machida Manabu
Published: January 2017

We consider the radiative transport equation in which the time derivative is replaced by the Caputo derivative. Such fractional-order derivatives are related to anomalous transport and anomalous diffusion. In this paper we describe how the time-fractional radiative transport equation is obtained from continuous-time random walk and see how the equation is related to the time-fractional diffusion equation in the asymptotic limit. Then we solve the equation with Legendre-polynomial expansion.
Nuclear quantum-assisted magnetometer
Authors: Häberle Thomas , Oeckinghaus Thomas , Schmid-Lorch Dominik , Pfender Matthias , de Oliveira Felipe Fávaro , Momenzadeh Seyed Ali , Finkler Amit , Wrachtrup Jörg
Published: January 2017

Magnetic sensing and imaging instruments are important tools in biological and material sciences. There is an increasing demand for attaining higher sensitivity and spatial resolution, with implementations using a single qubit offering potential improvements in both directions. In this article we describe a scanning magnetometer based on the nitrogen-vacancy center in diamond as the sensor. By means of a quantum-assisted readout scheme together with advances in photon collection efficiency, our device exhibits an enhancement in signal to noise ratio of close to an order of magnitude compared to the standard fluorescence readout of the nitrogen-vacancy center. This is demonstrated by comparing non-assisted and assisted methods in a T1 relaxation time measurement.
Active cancellation of acoustical resonances with an FPGA FIR filter
Authors: Ryou Albert , Simon Jonathan
Published: January 2017

We present a novel approach to enhancing the bandwidth of a feedback-controlled mechanical system by digitally canceling acoustical resonances (poles) and anti-resonances (zeros) in the open-loop response via an FPGA FIR filter. By performing a real-time convolution of the feedback error signal with an inverse filter, we can suppress arbitrarily many poles and zeros below 100 kHz, each with a linewidth down to 10 Hz. We demonstrate the efficacy of this technique by canceling the ten largest mechanical resonances and anti-resonances of a high-finesse optical resonator, thereby enhancing the unity gain frequency by more than an order of magnitude. This approach is applicable to a broad array of stabilization problems including optical resonators, external cavity diode lasers, and scanning tunneling microscopes and points the way to applying modern optimal control techniques to intricate linear acoustical systems.
Structure-related optical fingerprints in the absorption spectra of colloidal quantum dots: Random alloy vs. core/shell systems
Authors: Mourad Daniel
Published: January 2017

We argue that the experimentally easily accessible optical absorption spectrum can often be used to distinguish between a random alloy phase and a stoichiometrically equivalent core/shell realization of ensembles of monodisperse colloidal semiconductor quantum dots without the need for more advanced structural characterization tools. Our proof-of-concept is performed by conceptually straightforward exact-disorder tight-binding calculations. The underlying stochastical tight-binding scheme only parametrizes bulk band structure properties and does not employ additional free parameters to calculate the optical absorption spectrum, which is an easily accessible experimental property. The method is applied to selected realizations of type-I Cd(Se,S) and type-II (Zn,Cd)(Se,S) alloyed quantum dots with an underlying zincblende crystal structure and the corresponding core/shell counterparts.
Strong size-dependent stress relaxation in electrospun polymer nanofibers
Authors: Wingert Matthew C. , Jiang Zhang , Chen Renkun , Cai Shengqiang
Published: January 2017

Electrospun polymer nanofibers have garnered significant interest due to their strong size-dependent material properties, such as tensile moduli, strength, toughness, and glass transition temperatures. These properties are closely correlated with polymer chain dynamics. In most applications, polymers usually exhibit viscoelastic behaviors such as stress relaxation and creep, which are also determined by the motion of polymer chains. However, the size-dependent viscoelasticity has not been studied previously in polymer nanofibers. Here, we report the first experimental evidence of significant size-dependent stress relaxation in electrospun Nylon-11 nanofibers as well as size-dependent viscosity of the confined amorphous regions. In conjunction with the dramatically increasing stiffness of nano-scaled fibers, this strong relaxation enables size-tunable properties which break the traditional damping-stiffness tradeoff, qualifying electrospun nanofibers as a promising set of size-tunable materials with an unusual and highly desirable combination of simultaneously high stiffness and large mechanical energy dissipation.
Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys
Authors: Tian Fuyang , Wang Yang , Vitos Levente
Published: January 2017

We investigate the elastic moduli, ideal tensile strength, and thermodynamic properties of TiVNb and AlTiVNb refractory medium-entropy alloys (HEAs) by using ab initio alloy theories: the coherent potential approximation (CPA), the special quasi-random supercell (SQS), and a 432-atom supercell (SC). We find that with increasing number of alloy components, the SQS elastic constants become sensitive to the supercell size. The predicted elastic moduli are consistent with the available experiments. Aluminum doping decreases the stability of the body centered cubic phase. The ideal tensile strength calculation indicates that adding equiatomic Al to TiVNb random solid solution increases the intrinsic strength (ideal strain increase from 9.6% to 11.8%) and decreases the intrinsic strength (from 9.6 to 5.7 GPa). Based on the equation of states calculated by the CPA and SC methods, the thermodynamic properties obtained by the two ab initio methods are assessed. The L21 AlTiVNb (Ti-Al-V-Nb) alloy is predicted to be thermodynamically and dynamically stable with respect to the solid solution.
The effects of near-bottom stratification on internal wave induced instabilities in the boundary layer
Authors: Harnanan Sandhya , Stastna Marek , Soontiens Nancy
Published: January 2017

Large amplitude internal waves in naturally occurring stratified fluids induce currents throughout the water column and hence have the potential to drive instability, and turbulent transition within, and hence material exchange across the bottom boundary layer. In the presence of broad, small amplitude topography, waves of depression have been shown to induce a vortex roll-up instability that has the potential for cross-bottom boundary layer transport through the generation of coherent vortices. At the same time, the three-dimensionalization associated with the instability is weak. We demonstrate that the presence of a near-bottom stratification provides a means for an enhanced rate of three-dimensionalization. For solitary waves of elevation, which do not yield a coherent response in the absence of a near-bottom stratification, the presence of a near-bottom stratification leads to a local hydraulic response, or a gravity-current-like intrusion, as the wave passes over the topography. This feature forms on the lee slope of the topography, propagates with the wave for some time, and provides a coherent pathway for material to be transported a distance of 1.5 times the topography amplitude into the water column in laboratory-scale simulations. Evidence of coherent structures in the turbulent flow in this region is presented.
Mechanism of ultra-low reflectance for nanocrystalline Si/crystalline Si structure formed by surface structure chemical transfer method
Authors: Imamura Kentaro , Irishika Daichi , Kobayashi Hikaru
Published: January 2017

By contact of platinum catalyst with Si wafers immersed in H2O2 plus HF solutions, ultra-low reflectance Si surfaces can be produced. The ultra-low reflectance results from the formation of a nanocrystalline Si (nc-Si) layer with ∼300 nm thickness. A porosity-graded optical model consisting of 19 sublayers for the nc-Si layer, which is determined from SEM and TEM observations, and the fitting of ellipsometric spectra, is found to well explain the optical properties. The dielectric function of each sublayer is calculated from the Bruggeman effective medium approximation using porosity and the dielectric functions of Si and ∼5 nm Si nanocrystals. The reflectance calculated from the optical model shows a good agreement with the experimental result in the wide wavelength region between 300 and 800 nm. This good agreement demonstrates that the ultra-low reflectance of the nc-Si/Si structure results from the refractive index monotonically increasing with the depth.
Low-frequency band gap and defect state characteristics in a multi-stub phononic crystal plate with slit structure
Authors: Jiang Ping
Published: January 2017

In this paper, we investigated the low-frequency characteristics of band gaps and defect state in a two-dimensional phononic crystal structure consisting of multiple square stubs deposited on both sides of a thin slotted plate. Using the finite element method, we calculated the dispersion relationships and power transmission spectra of this structure, which agree well with each other. In contrast to a system of homogeneous plate, system of slotted plate show wide band gaps and an increased quantity of band gaps at lower frequencies. In addition, based on the finding that acoustic band gaps are very sensitive to the distance between the two adjacent square stubs in our earlier works, we investigated the point defect state in the multi-stub phononic crystal plate with slit structure. Through changing the distribution of stubs in specific scatterers, the defect phononic crystals are formed. We designed and fabricated the defect phononic crystal experimental platform to verify the existence of defect bands in the phononic crystal structure. Results show that defect bands can be induced by creating defects inside the original complete band gaps. These results will help in fabricating devices, such as acoustic filters whose band frequency can be modulated.
Sub 250 nm deep-UV AlGaN/AlN distributed Bragg reflectors
Authors: Detchprohm Theeradetch , Liu Yuh-Shiuan , Mehta Karan , Wang Shuo , Xie Hongen , Kao Tsung-Ting , Shen Shyh-Chiang , Yoder Paul D. , Ponce Fernando A. , Dupuis Russell D.
Published: January 2017

Deep-UV distributed Bragg reflectors (DBRs) operating at λ = 220–250 nm with reflectivity close to unity were produced using epitaxial AlxGa1-xN/AlN superlattice structures grown on AlN/sapphire templates via metalorganic chemical vapor deposition. Owing to the near-bandedge excitonic resonance in the AlxGa1-xN layers, the AlN mole fractions, x, were regulated to keep the reflective plateau within the enhanced refractive index contrast region between AlGaN and AlN of approximately 7%–11%. For DBRs incorporating high-index layers of AlGaN grown via a flow-rate modulated epitaxy technique, a reflectivity of 97% was achieved with a total pair number of 30.5 which was much smaller than number of pairs needed for the DBRs with conventionally grown AlGaN layers. The stopbands of these DBRs were about 6–9 nm.
Sputtering process in the presence of plasma self-organization
Authors: Hecimovic A. , Britun N. , Konstantinidis S. , Snyders R.
Published: January 2017

Correlation between the plasma self-organization areas (also known as ionization zones or spokes) and the ground state/metastable atoms behavior during magnetron sputtering glow discharge is investigated. High-power impulse magnetron sputtering case is considered. For this purpose, the imaging of the ground states atomic Ti(3d24s2 a3F2), Ti+(3d2(3F)4s a4F3/2) and metastable Ar(3s23p54s (3P2)) is performed using laser-induced fluorescence. Results indicate a correlation between the studied Ti+ atomic density and the spoke dynamics. A qualitative model for the spoke-assisted magnetron sputtering is proposed, taking into account spoke formation, strong electron excitation in plasma, and other inherent phenomena of the sputtering discharge.
Effects of substrate and anode metal annealing on InGaZnO Schottky diodes
Authors: Du Lulu , Li He , Yan Linlong , Zhang Jiawei , Xin Qian , Wang Qingpu , Song Aimin
Published: January 2017

By studying different annealing effects of substrate and anode metal, high-performance Schottky diodes based on InGaZnO (IGZO) film have been realized. It is observed that a suitable thermal annealing of the SiO2/Si substrate significantly improves the diode performance. On the contrary, annealing of the Pd anode increases surface roughness, leading to degradation in the diode performance. As such, by only annealing the substrate but not the anode, we are able to achieve an extremely high rectification ratio of 7.2 × 107, a large barrier height of 0.88 eV, and a near unity ideality factor of 1.09. The diodes exhibit the highest performance amongst IGZO-based Schottky diodes reported to date where IGZO layer is not annealed. The capacitance vs. voltage measurements indicate that the surface roughness is correlated with the trap state density at the Schottky interface.
Economically efficient and environment friendly energy management in rural area
Authors: Naz Muhammad Naveed , Naeem Muhammad , Iqbal Muhammad , Imran Muhammad
Published: January 2017

Energy management in rural area is a challenging issue for sustainable agriculture. A large number of livestock farms including dairy and poultry farms are the major cause of environmental pollution due to improper handling of animal and broiler wastes. The appropriate use of waste material not only reduces the environmental pollution but also serves as an additional source of electricity. In this article, efficient energy management model is developed to ensure uninterrupted supply of energy and also minimize the environmental impacts and cost of electricity to consumers by using multiobjective optimization. In the proposed scheme, electricity is supposed to be generated through biogas generation from waste materials of animals and broilers. In addition, electricity will also be reserved from solar, utility and diesel resources to ensure continuous supply of electricity to the consumers. Multiple sources of energy are being used to handle the intermittent nature of renewable resources and unpredicted electricity load shedding. The proposed multiobjective optimization is binary integer linear programming problem in which objective and constraints take binary and integer values. Branch and bound algorithm is incorporated to solve this multiobjective optimization problem.
Magnetic properties of GaAs-Fe3Si core-shell nanowires—A comparison of ensemble and single nanowire investigation
Authors: Hilse Maria , Jenichen Bernd , Herfort Jens
Published: January 2017

On the basis of semiconductor-ferromagnet GaAs-Fe3Si core-shell nanowires (Nws) we compare the facilities of magnetic Nw ensemble measurements by superconducting quantum interference device magnetometry versus investigations on single Nws by magnetic force microscopy and computational micromagnetic modeling. Where a careful analysis of ensemble measurements backed up by transmission electron microscopy gave no insights on the properties of the Nw shells, single Nw investigation turned out to be absolutely essential.