bluuebunny/crossref_metadata_2025 huggingface dataset:
Phase evolution and correlation between tolerance factor and electromechanical properties in BNT-based ternary perovskite compounds with calculated end-member Bi(Me0.5Ti0.5)O3(Me = Zn, Mg, Ni, Co)
Authors: Bai Wangfeng , Shen Bo , Zhai Jiwei , Liu Feng , Li Peng , Liu Baihui , Zhang Yang
Published: August 2016

The structure of Bi(Me0.5Ti0.5)O3was calculated by a first-principles method and ternary systems BNT-BT-Bi(Me0.5Ti0.5)O3were designed to achieved a large strain response.
Investigation of Ca substitution on the gas sensing potential of LaFeO3 nanoparticles towards low concentration SO2 gas
Authors: Palimar Sowmya , Kaushik S. D. , Siruguri V. , Swain Diptikanta , Viegas Alison E. , Narayana Chandrabhas , Sundaram Nalini G.
Published: August 2016

Resistivity based sensing for the detection of 3 ppm SO2 gas by using LaFeO and LaCaFeO nanoparticle sensors.
Bis(allyl)-ruthenium(iv) complexes with phosphinous acid ligands as catalysts for nitrile hydration reactions
Authors: Tomás-Mendivil Eder , Francos Javier , González-Fernández Rebeca , González-Liste Pedro J. , Borge Javier , Cadierno Victorio
Published: August 2016

The preparation of bis(allyl)-Ru(iv) complexes with phosphinous acid ligands is presented, as well as their application as catalysts in the base-free hydration of organonitriles in water.
All-MXene (2D titanium carbide) solid-state microsupercapacitors for on-chip energy storage
Authors: Peng You-Yu , Akuzum Bilen , Kurra Narendra , Zhao Meng-Qiang , Alhabeb Mohamed , Anasori Babak , Kumbur Emin Caglan , Alshareef Husam N. , Ger Ming-Der , Gogotsi Yury
Published: August 2016

Novel, noble-metal-free, solid-state all-titanium carbide (Ti3C2Tx) MXene microsupercapacitors are fabricated, which exhibit high areal capacitance, excellent rate-capability, and are transferable to any surface.
Real-time naked-eye multiplex detection of toxins and bacteria using AIEgens with the assistance of graphene oxide
Authors: Zhang Ruoyu , Cai Xiaolei , Feng Guangxue , Liu Bin
Published: August 2016

Toxins and bacteria in water or food pose a threat to human life and could potentially be exploited for bioterrorism. Real-time naked-eye detection of these contaminants is highly desirable to provide a direct and simple analytical method and address the challenges of the existing strategies. Using the detection of ricin and B. subtilis as an example, a naked-eye multiplex detection model is established. In this work, a green fluorogen with aggregation-induced emission (AIE) characteristics was encapsulated in silica nanoshells. The resulting green AIE nanoparticles (NPs) were further functionalized with ricin binding aptamers (RBA), which were used together with graphene oxide (GO) to provide a fluorescence turn-on approach recognizable by naked eye for the specific sensing of ricin. The platform is compatible with a red emissive fluorescent light-up probe (AIE-2Van) for B. subtilis detection. The success of the multiplex is validated by different colours, that is, green for ricin and red for B. subtilis, which are clearly recognizable by naked eye in the same solution.
Immobilized tannase treatment alters polyphenolic composition in teas and their potential anti-obesity and hypoglycemic activities in vitro
Authors: Roberto Bruna Sampaio , Macedo Gabriela Alves , Macedo Juliana Alves , Martins Isabela Mateus , Nakajima Vânia Mayumi , Allwood J. William , Stewart Derek , McDougall Gordon J.
Published: August 2016

Tannase treatment caused predictable changes in the polyphenol composition of teas that can improve the benefits of a common beverage.
Safer by Design
Authors: Anastas Paul T. , Zimmerman Julie B.
Published: August 2016

Editorial to accompany the part-themed issue on molecular design for reduced toxicity.
Natural product inspired design and synthesis of β-carboline and γ-lactone based molecular hybrids
Authors: Singh Dharmender , Devi Nisha , Kumar Vipin , Malakar Chandi C. , Mehra Saloni , Rattan Sunita , Rawal Ravindra K. , Singh Virender
Published: August 2016

β-Carboline and γ-lactone moieties have been selected by nature as privileged scaffolds and display a wide range of pharmacological properties.
Microwave assisted synthesis of phenanthridinones and dihydrophenanthridines by vasicine/KOtBu promoted intramolecular C–H arylation
Authors: Sharma Sushila , Kumar Manoranjan , Sharma Shruti , Nayal Onkar S. , Kumar Neeraj , Singh Bikram , Sharma Upendra
Published: August 2016

Vasicine and KOtBu promoted intramolecular C–H arylation has been demonstrated for synthesis of phenanthridinones and dihydrophenanthridines with various aryl halides under microwave conditions.
One-pot construction of fused polycyclic heteroarenes involving 7-azaindoles and α,β-unsaturated ketones
Authors: Li Shuai-Shuai , Li Wei-Huan , Zhang Guo-Tai , Xia Ying-Qi , Liu Chen-Fei , Su Fu , Zhang Xiao-Mei , Dong Lin
Published: August 2016

A novel one-pot synthesis of π-conjugated polycyclic compounds has been realized between 7-azaindoles and α,β-unsaturated ketones.
Evaluating corrosion inhibition property of some Schiff bases for mild steel in 1 M HCl: competitive effect of the heteroatom and stereochemical conformation of the molecule
Authors: Dutta Alokdut , Saha Sourav Kr. , Banerjee Priyabrata , Patra Apurba K. , Sukul Dipankar
Published: August 2016

Corrosion inhibition property due to the heteroatom present in organic Schiff bases and their stereochemical conformation is assessed. Three Schiff bases, namely 2-pyridyl-N-(2′-methylamino/methylthio/methoxy phenyl)methyleneimine are employed.
One-pot multicomponent reaction synthesis of spirooxindoles promoted by guanidine-functionalized magnetic Fe3O4 nanoparticles
Authors: Tameh Fatemeh Alemi , Safaei-Ghomi Javad , Mahmoudi-Hashemi Mohammad , Shahbazi-Alavi Hossein
Published: August 2016

A flexible and highly efficient protocol for the synthesis of spirooxindolesusing MNPs-guanidine has been developed.
Mono-, bi- and multi-nuclear silver complexes constructed from bis(benzimidazole)-2-oxapropane ligands and methacrylate: syntheses, crystal structures, DNA-binding properties and antioxidant activities
Authors: Zhang Han , Xu Yuling , Wu Huilu , Aderinto Stephen Opeyemi , Fan Xuyang
Published: August 2016

Three mono-, bi- and multi-nuclear Ag(i) complexes have been synthesized and characterized systematically. The complexes bind to DNA in a intercalate mode. Complex2has the potential ability to scavenge hydroxyl radicals inin vitrostudies.
A dual-band photodetector based on ZnO nanowires decorated with Au nanoparticles synthesized on a glass substrate
Authors: Hsu Cheng-Liang , Chang Li-Fan , Hsueh Ting-Jen
Published: August 2016

ZnO nanowires (NWs) decorated with Au nanoparticles (NPs) of various grain sizes are fabricated into a dual-band photodetector on a glass substrate.
A fluorescent molecularly imprinted polymer sensor synthesized by atom transfer radical precipitation polymerization for determination of ultra trace fenvalerate in the environment
Authors: Han Wenjuan , Gao Lin , Li Xiuying , Wang Liang , Yan Yongsheng , Che Guangbo , Hu Bo , Lin Xue , Song Minshan
Published: August 2016

In this study, novel fluorescence molecularly imprinted polymers (FMIPs) were prepared via atom transfer radical precipitation polymerization (ATRPP) for the optical detection of trace fenvalerate (FE).
Learnings from quantitative structure–activity relationship (QSAR) studies with respect to food protein-derived bioactive peptides: a review
Authors: Nongonierma Alice B. , FitzGerald Richard J.
Published: August 2016

QSAR studies may help to better understand structural requirements for peptide bioactivity and therefore to develop potent BAPs.
WO3nanorod photocatalysts decorated with few-layer g-C3N4nanosheets: controllable synthesis and photocatalytic mechanism research
Authors: Xu Hui , Liu Liang , She Xiaojie , Mo Zhao , Xu Yuanguo , Huang Liying , Song Yanhua , Li Huaming
Published: August 2016

A typical Z-scheme photocatalyst with excellent photocatalytic performance is prepared by a simple process and the chemical oxygen demand (COD) values of RhB dye in aqueous solution decrease about 64% under visible light irradiation.
Enhanced corrosion inhibition properties of carboxymethyl hydroxypropyl chitosan for mild steel in 1.0 M HCl solution
Authors: Wan Kai , Feng Panpan , Hou Baorong , Li Yantao
Published: August 2016

CHPCS was synthesized and showed better corrosion inhibition than HPCS (corrosion inhibition of 95.3%); its corrosion inhibition mechanism is presented.
Orange- to green-emitting Li(Sr,Ca)4(BO3)3:Eu2+ phosphor: emission-tunable properties and white light emitting diode application
Authors: Yu Hua , Deng Degang , Hua Youjie , Li Chenxia , Xu Shiqing
Published: August 2016

An emission-tunable phosphor, Eu2+-activated LiSr(4−x−y)Cax(BO3)3:yEu2+ phosphor, was synthesized by high temperature solid state reaction.
One-pot synthesis of Hantzsch dihydropyridines using a highly efficient and stable PdRuNi@GO catalyst
Authors: Demirci Tuna , Çelik Betül , Yıldız Yunus , Eriş Sinan , Arslan Mustafa , Sen Fatih , Kilbas Benan
Published: August 2016

The method for the synthesis of 1,4-dihydropyridine compounds in the presence of Pd–Ni–Ru@GO was developed, which is simple, effective and productive.
NiSnO3 nanoparticles/reduced graphene oxide composite with enhanced performance as a lithium-ion battery anode material
Authors: Chen Junjie , Zou Mingzhong , Li Jiaxin , Wen Weiwei , Jiang Liqin , Chen Luzhuo , Feng Qian , Huang Zhigao
Published: August 2016

NiSnO3 nanoparticles were highly loaded on reduced graphene oxide and exhibited enhanced lithium-ion battery performance as the anode material.
Improvement of interfacial strength and thermal stability of carbon fiber composites by directly grafting unique particles: functionalized mesoporous silicas
Authors: Jin Lin , Zhang Mengjie , Li Honglong , Li Ming , Shang Lei , Xiao Linghan , Ao Yuhui
Published: August 2016

A facile process was used to introduce vinyl functionalized mesoporous silicas onto a carbon fiber to improve the interfacial strength of composites.
Transformation of epitaxial NiMnGa/InGaAs nanomembranes grown on GaAs substrates into freestanding microtubes
Authors: Müller C. , Neckel I. , Monecke M. , Dzhagan V. , Salvan G. , Schulze S. , Baunack S. , Gemming T. , Oswald S. , Engemaier V. , Mosca D. H.
Published: August 2016

NiMnGa/InGaAs nanomembranes grown by epitaxy on semiconductor substrates are transformed into freestanding microtubes using self assembly techniques and are investigated.
Synthesis and characterization of photodynamic activity of an iodinated Chlorin p6copper complex
Authors: Sarbadhikary Paromita , Dube Alok , Gupta Pradeep Kumar
Published: August 2016

A novel iodinated copper complex of Chlorinp6that acts as type I photosensitizer and capable of inducing phototoxicity in cancer cells under hypoxia.
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
Authors: Kaya Savaş , Banerjee Priyabrata , Saha Sourav Kr. , Tüzün Burak , Kaya Cemal
Published: August 2016

The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, (PBTA), (TBTA), (PAA) and (PBA) molecules on the corrosion of aluminum were investigated by quantum chemical calculations and by molecular dynamics simulations.
Efficient inverted planar formamidinium lead iodide perovskite solar cells via a post improved perovskite layer
Authors: Zhang Yongchao , Wang Junyi , Xu Jintong , Chen Weiye , Zhu Dangqiang , Zheng Wei , Bao Xichang
Published: August 2016

In this paper, we demonstrate an optimised formamidinium iodide/isopropyl alcohol (FAI/IPA) modification procedure to improve the photoactive layer for efficient inverted planar FAPbI3 PSCs.
Multi-faceted design of a silicon anode for high performance lithium ion batteries using silicon nanoparticles encapsulated by a multiple graphene aerogel electrode material and a tryptophan-functionalized graphene quantum dot–sodium alginate binder
Authors: Lijuan Kong , Ruiyi Li , Yongqiang Yang , Zaijun Li
Published: August 2016

We reported a multi-faceted design of silicon anode for lithium ion batteries using silicon nanoparticles encapsulated by multiple graphene aerogel and tryptophan-functionalized graphene quantum dots–sodium alginate binder.
Inconvertible p-tert-butylthiacalix[4]arene-core-star polystyrene conformers
Authors: Jung Ji-Hye , Oh Joongsuk , Lim Yeong-Gweon , Chang Taihyun , Paik Hyun-jong
Published: August 2016

Inconvertible star polystyrene conformers were synthesized by ATRP using initiators of different conformations from p-tert-butylthiacalix[4]arene. The influence of spatial structures of the star polystyrene conformers on properties was investigated.
A Pb2+-binding polychelatogen derived from thionated lactide
Authors: Mangalum A. , Boadi F. , Masand S. A. , Lalancette R. A. , Pietrangelo A.
Published: August 2016

The synthesis and characterization of a polychelatogen derived from thionated lactide is reported.
Rutile nanotubes by electrochemical anodization
Authors: Savitha Rangasamy , Raghunathan Ravikrishna , Chetty Raghuram
Published: August 2016

We present a facile method to synthesize rutile titanium dioxide nanotubes (R-TiNT), directly in powder form through rapid breakdown electrochemical anodization by modifying the post anodization processing and annealing temperature.
High-throughput metabolomics analysis discovers salivary biomarkers for predicting mild cognitive impairment and Alzheimer's disease
Authors: Liang Qun , Liu Han , Li Xue , Zhang Ai-Hua
Published: August 2016

Mild cognitive impairment (MCI) confers an increased risk of developing Alzheimer's disease (AD).
Can we treat ab initio atomic charges and bond orders as conformation-independent electronic structure descriptors?
Authors: Nikolaienko T. Yu. , Bulavin L. A. , Hovorun D. M.
Published: August 2016

It is shown that atomic charges and bond orders of 2′-deoxycytidine depend on the molecule conformation.
Graphene oxide as a sacrificial material for fabricating molecularly imprinted polymers via Pickering emulsion polymerization
Authors: Li Yuqing , Sun Yanhua , Chen Jian , Zhu Xiaohong , Li Hui , Huang Shen , Hu Yuwei , Chen Qi , Zhong Shian
Published: August 2016

Graphene oxide (GO) was introduced as a sacrificial material, for the first time, to fabricate a hollow molecularly imprinted polymer (HMIP)viaPickering emulsion polymerization.
Square channels formed by a peptide derived from transthyretin
Authors: Yoo Stan , Kreutzer Adam G. , Truex Nicholas L. , Nowick James S.
Published: August 2016

X-ray crystallography reveals that a macrocyclic peptide derived from transthyretin (TTR) assembles to form square channels.
Evaluation of intracellular telomerase activity through cascade DNA logic gates
Authors: Wang Wenjing , Huang Shan , Li Jingjing , Rui Kai , Bi Sai , Zhang Jian-Rong , Zhu Jun-Jie
Published: August 2016

DNA computation allowed the imaging of intracellular telomerase and enabled the differentiation of cancer cell lines and normal cell lines.
A genetically encoded multifunctional unnatural amino acid for versatile protein manipulations in living cells
Authors: Ge Yun , Fan Xinyuan , Chen Peng R.
Published: August 2016

A multifunctional UAA, PABK, is developed for diverse protein manipulation purposes, especially protein activation in living cells.
Greigite Fe3S4 as a new anode material for high-performance sodium-ion batteries
Authors: Li Qidong , Wei Qiulong , Zuo Wenbin , Huang Lei , Luo Wen , An Qinyou , Pelenovich Vasiliy O. , Mai Liqiang , Zhang Qingjie
Published: August 2016

A new anode material, Fe3S4, shows superior electrochemical performance and a novel mechanism for sodium storage.
Buckling of a holey column
Authors: Pihler-Puzović D. , Hazel A. L. , Mullin T.
Published: August 2016

Introducing holes within an elastic column provokes a novel buckling mode (centre) occuping less space than conventional lateral buckling.
Modeling phase transitions in mixtures of β–γ lens crystallins
Authors: Kastelic Miha , Kalyuzhnyi Yurij V. , Vlachy Vojko
Published: August 2016

Phase diagram of the mixture of β–γ lens crystallins can be modeled as a solution of patchy dumbbells. β and γ lens crystallins can be modeled as dumbbells decorated with attractive sites.
Conducting Al and Ga-doped zinc oxides; rapid optimisation and scale-up
Authors: Howard D. P. , Marchand P. , Johnson I. D. , Carmalt C. J. , Parkin I. P. , Darr J. A.
Published: August 2016

A high-throughput continuous hydrothermal flow method for optimisation of TCO nanomaterials was utilised for the synthesis of aluminium and gallium doped zinc oxides as more sustainable alternatives to indium tin oxide. Rates of production of up to 8 kg per day were achieved.
2D hydrated layered Ni(OH)2 structure with hollow TiO2 nanocomposite directed chromogenic and catalysis capabilities
Authors: Ong Wei Li , Ng Serene Wen Ling , Zhang Chun , Hong Minghui , Ho Ghim Wei
Published: August 2016

A solution-processable 2D hydrated layered structure, Ni(OH)2 nanosheets with hollow TiO2 nanosphere composite designed to deliver photocatalytic degradation coupled electrochromism for environmental and energy conservations.
Facile synthesis and excellent electrochemical performance of reduced graphene oxide–Co3O4yolk-shell nanocages as a catalyst for oxygen evolution reaction
Authors: Wu Zhouling , Sun Li-Ping , Yang Ming , Huo Li-Hua , Zhao Hui , Grenier Jean-Claude
Published: August 2016

A rGO–Co3O4YSNC composite electrode exhibits much improved OER activity.
Concentrations dominated membrane permeability variation by fullerol nanoparticles on a single living HeLa cell
Authors: Liu Naiyun , Han Mumei , Zhang Yalin , Wu Xiuqin , Liu Juan , Li Hao , Cao Tiantian , Nan Xueyan , Huang Hui , Liu Yang , Chen Ning , Wang Chunru , Kang Zhenhui
Published: August 2016

The effects in HeLa cell membrane permeability caused by the fullerenols C60(OH)n with different concentrations were studied by scanning electrochemical microscopy (SECM).
Cu3Se2 nanostructure as a counter electrode for high efficiency quantum dot-sensitized solar cells
Authors: Wang Shixun , Shen Ting , Bai Huiwen , Li Bo , Tian Jianjun
Published: August 2016

Quantum dot sensitized solar cell assembled with a nanostructured Cu3Se2 counter electrode exhibits a high power conversion efficiency of 5.05%.
In situ tuning of magnetization via topotactic lithium insertion in ordered mesoporous lithium ferrite thin films
Authors: Reitz Christian , Suchomski Christian , Wang Di , Hahn Horst , Brezesinski Torsten
Published: August 2016

Topotactic Li insertion into polymer-templated mesostructured α-LiFe5O8 thin films allows for the intriguing possibility of tuning the magnetization at room temperature.
Impact of IQ imbalance on the performance of QSM multiple‐input–multiple‐output system
Authors: Mesleh Raed , Ikki Salama Said , Almehmadi Fares S.
Published: August 2016

Quadrature spatial modulation (QSM) is proposed recently as an efficient multiple‐input–multiple‐output wireless communication technique. In QSM, spatial multiplexing gain is achieved through modulating a two‐dimensional spatial constellation diagram in addition to conventional signal modulation. It was demonstrated that QSM can be designed with single in‐phase and quadrature (IQ) transmitter. However, the impact of IQ modulator imperfections, which degrade signal fidelity and overall system performance, has not been studied in the literature. In this study, typical IQ modulator/demodulator is considered for QSM system and the performance of the system is analysed and discussed. In particular, IQ imbalance channel modelling, pair‐wise error probability, and average bit error ratio are discussed. Results reveal that IQ imbalance can lead to significant performance degradation of QSM system and should be carefully addressed for any future deployment.
Enhanced and tunable optical quantum efficiencies from plasmon bandwidth engineering in bimetallic CoAg nanoparticles
Authors: Malasi A. , Taz H. , Ehrsam M. , Goodwin J. , Garcia H. , Kalyanaraman R.
Published: August 2016

Plasmonic nanoparticles are amongst the most effective ways to resonantly couple optical energy into and out of nanometer sized volumes. However, controlling and/or tuning the transfer of this incident energy to the surrounding near and far field is one of the most interesting challenges in this area. Due to the dielectric properties of metallic silver (Ag), its nanoparticles have amongst the highest radiative quantum efficiencies (η), i.e., the ability to radiatively transfer the incident energy to the surrounding. Here we report the discovery that bimetallic nanoparticles of Ag made with immiscible and plasmonically weak Co metal can show comparable and/or even higher η values. The enhancement is a result of the narrowing of the plasmon bandwidth from these bimetal systems. The phenomenological explanation of this effect based on the dipolar approximation points to the reduction in radiative losses within the Ag nanoparticles when in contact with cobalt. This is also supported by a model of coupling between poor and good conductors based on the surface to volume ratio. This study presents a new type of bandwidth engineering, one based on using bimetal nanostructures, to tune and/or enhance the quality factor and quantum efficiency for near and far-field plasmonic applications.
A critical nonlinear fractional elliptic equation with saddle-like potential in ℝN
Authors: O. Alves Claudianor , Miyagaki Olimpio H.
Published: August 2016

In this paper, we study the existence of positive solution for the following class of fractional elliptic equation ϵ2s(−Δ)su+V(z)u=λuq−2u+u2s∗−2uinRN, where ϵ, λ > 0 are positive parameters, q∈(2,2s∗),2s∗=2NN−2s,N>2s,s∈(0,1),(−Δ)su is the fractional Laplacian, and V is a saddle-like potential. The result is proved by using minimizing method constrained to the Nehari manifold. A special minimax level is obtained by using an argument made by Benci and Cerami.
Dynamic NMR under nonstationary conditions: Theoretical model, numerical calculation, and potential of application
Authors: Babailov S. P. , Purtov P. A. , Fomin E. S.
Published: August 2016

An expression has been derived for the time dependence of the NMR line shape for systems with multi-site chemical exchange in the absence of spin-spin coupling, in a zero saturation limit. The dynamics of variation of the NMR line shape with time is considered in detail for the case of two-site chemical exchange. Mathematical programs have been designed for numerical simulation of the NMR spectra of chemical exchange systems. The analytical expressions obtained are useful for NMR line shape simulations for systems with photoinduced chemical exchange.
Accelerated path integral methods for atomistic simulations at ultra-low temperatures
Authors: Uhl Felix , Marx Dominik , Ceriotti Michele
Published: August 2016

Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear quantum effects are often significant for light nuclei already at room temperature, but become crucial at cryogenic temperatures such as those provided by superfluid helium as a solvent. Unfortunately, the cost of converged path integral simulations increases significantly upon lowering the temperature so that the computational burden of simulating matter at the typical superfluid helium temperatures becomes prohibitive. Here we investigate how accelerated path integral techniques based on colored noise generalized Langevin equations, in particular the so-called path integral generalized Langevin equation thermostat (PIGLET) variant, perform in this extreme quantum regime using as an example the quasi-rigid methane molecule and its highly fluxional protonated cousin, CH5+. We show that the PIGLET technique gives a speedup of two orders of magnitude in the evaluation of structural observables and quantum kinetic energy at ultralow temperatures. Moreover, we computed the spatial spread of the quantum nuclei in CH4 to illustrate the limits of using such colored noise thermostats close to the many body quantum ground state.
Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes
Authors: Gu Quanli , Tang Zhen , Su Peifeng , Wu Wei , Yang Zhijun , Trindle Carl O. , Knee Joseph L.
Published: August 2016

The ionization potential (IP) of the aromatic alpha hydroxy carboxylic acid, 9-hydroxy-9-fluorene carboxylic acid (9HFCA), is shifted by complexation with hydrogen bonding ligands such as water and formic acid. Generalized Kohn-Sham energy decomposition analysis decomposes the intermolecular binding energies into a frozen energy term, polarization, correlation, and/or dispersion energy terms, as well as terms of geometric relaxation and zero point energy. We observe that in each dimer the attractive polarization always increases upon ionization, enhancing binding in the cation and shifting the IP toward the red. For 9HFCA—H2O, a substantial decrease of the repulsive frozen energy in cation further shifts the IP toward red. For 9HFCA—HCOOH, the increase of the frozen energy actually occurs in the cation and shifts the IP toward blue. Consistent with the experimental measurements, our analysis provides new, non-intuitive perspectives on multiple hydrogen bonds interactions in carboxylic acids and water complexes.
Assessment of the beam path deflection for a vertically installed microwave interferometer in SUNIST
Authors: Zhong H. , Ling B. L. , Tan Y. , Gao Z.
Published: August 2016

Microwave interferometry has been widely employed to provide reliable line averaged electron density measurement on plasma devices. For a vertically installed interferometer on a tokamak, the refraction problem, which distorts the beam path and aggravates power loss at the receiving antenna, may become significant if taking the cross section shape into account. Increasing the frequency of the probing microwave can alleviate the distortion, but at the expense of losing the density resolution. To seek for an optimized frequency, previous calculations are mainly based on the cylindrical column geometry which grossly underestimates the deflection of the beam path induced by the plasma shape, and empirical suggestions indicating ne0/nc = 1/2 ∼ 1/3 may not always be the appropriate option. Here a single ray tracing method is applied to estimate the final horizontal deviation at the receiving antenna, which is supposed to represent the level of power loss. The calculation is carried out under the real tokamak geometry in Sino-UNIted Spherical Tokamak (SUNIST) with the cross section parameters obtained from the equilibrium reconstruction, and the result indicates that for a target density of 1.2 × 1019 m−3, a frequency of at least 100 GHz is desirable to reduce the power loss to an acceptable level. This would be helpful for the design of a vertically installed interferometer on SUNIST.
An ultra-high sensitivity surface plasmon resonance sensor based on graphene-aluminum-graphene sandwich-like structure
Authors: Xu Hailin , Wu Leiming , Dai Xiaoyu , Gao Yanxia , Xiang Yuanjiang
Published: August 2016

An ultra-high sensitivity graphene optical sensor based on the surface plasmon resonance (SPR) is proposed using the graphene-aluminum (Al)-graphene sandwich-like structure. Here, the graphene sheets are introduced for enhancing the SPR and preventing the oxidation. It is found that our proposed graphene optical sensor is 3.4 times more sensitive than the Al-based sensor without the graphene layers. We demonstrate that a higher sensitivity can be obtained at the short wavelength due to the increases of the sensitivity with the decreases of wavelength. Especially, the sensitivity can be enhanced marked by increasing the number of graphene layers, which is totally different from the previous graphene-based optical sensor where the sensitivity is often decreased with the increases of the number of graphene layers.
Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface
Authors: Chakrabarty Aurab , Bouhali Othmane , Mousseau Normand , Becquart Charlotte S. , El-Mellouhi Fedwa
Published: August 2016

Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps on the path to carburization, eventually leading to dusting corrosion. While adsorption of CO molecules on Fe surface is a barrier-less exothermic process, this is not the case for the dissociation of CO into C and O adatoms and the diffusion of C beneath the surface that are found to be associated with large energy barriers. In practice, these barriers can be affected by numerous factors that combine to favour the CO-Fe reaction such as the abundance of CO and other hydrocarbons as well as the presence of structural defects. From a numerical point of view, studying these factors is challenging and a step-by-step approach is necessary to assess, in particular, the influence of the finite box size on the reaction parameters for adsorption and dissociation of CO on metal surfaces. Here, we use density functional theory (DFT) total energy calculations with the climbing-image nudged elastic band method to estimate the adsorption energies and dissociation barriers for different CO coverages with surface supercells of different sizes. We further compute the effect of periodic boundary condition for DFT calculations and find that the contribution from van der Waals interaction in the computation of adsorption parameters is important as they contribute to correcting the finite-size error in small systems. The dissociation process involves carbon insertion into the Fe surface causing a lattice deformation that requires a larger surface system for unrestricted relaxation. We show that, in the larger surface systems associated with dilute CO-coverages, C-insertion is energetically more favourable, leading to a significant decrease in the dissociation barrier. This observation suggests that a large surface system with dilute coverage is necessary for all similar metal-hydrocarbon reactions in order to study their fundamental electronic mechanisms, as an isolated phenomenon, free from finite-size effects.
Dimensionless size scaling of intrinsic rotation in DIII-D
Authors: deGrassie J. S. , Solomon W. M. , Rice J. E. , Noterdaeme J.-M.
Published: August 2016

A dimensionless empirical scaling for intrinsic toroidal rotation is given: MA∼βNρ*, where MA is the toroidal velocity divided by the Alfvén velocity, βN is the usual normalized β value, and ρ* is the ion gyroradius divided by the minor radius. This scaling describes well experimental data from DIII-D and also some published data from C-Mod and JET. The velocity used in this scaling is in an outer location in minor radius, outside of the interior core and inside of the large gradient edge region in H-mode conditions. This scaling establishes the basic magnitude of the intrinsic toroidal rotation, and its relation to the rich variety of rotation profiles that can be realized for intrinsic conditions is discussed. This scaling has some similarities to existing dimensioned scalings, both the Rice scaling [J. E. Rice et al., Phys. Plasmas 7, 1825 (2000)] and the scaling of Parra et al. [Phys. Rev. Lett. 108, 095001 (2012)]. These relationships are described.
Experimental investigation of flow induced dust acoustic shock waves in a complex plasma
Authors: Jaiswal S. , Bandyopadhyay P. , Sen A.
Published: August 2016

We report on experimental observations of flow induced large amplitude dust-acoustic shock waves in a complex plasma. The experiments have been carried out in a Π shaped direct current glow discharge experimental device using kaolin particles as the dust component in a background of Argon plasma. A strong supersonic flow of the dust fluid is induced by adjusting the pumping speed and neutral gas flow into the device. An isolated copper wire mounted on the cathode acts as a potential barrier to the flow of dust particles. A sudden change in the gas flow rate is used to trigger the onset of high velocity dust acoustic shocks whose dynamics are captured by fast video pictures of the evolving structures. The physical characteristics of these shocks are delineated through a parametric scan of their dynamical properties over a range of flow speeds and potential hill heights. The observed evolution of the shock waves and their propagation characteristics are found to compare well with model numerical results based on a modified Korteweg-de-Vries-Burgers type equation.
Three-dimensional nonlinear ideal MHD equilibria with field-aligned incompressible and compressible flows
Authors: Moawad S. M. , Ibrahim D. A.
Published: August 2016

The equilibrium properties of three-dimensional ideal magnetohydrodynamics (MHD) are investigated. Incompressible and compressible flows are considered. The governing equations are taken in a steady state such that the magnetic field is parallel to the plasma flow. Equations of stationary equilibrium for both of incompressible and compressible MHD flows are derived and described in a mathematical mode. For incompressible MHD flows, Alfvénic and non-Alfvénic flows with constant and variable magnetofluid density are investigated. For Alfvénic incompressible flows, the general three-dimensional solutions are determined with the aid of two potential functions of the velocity field. For non-Alfvénic incompressible flows, the stationary equilibrium equations are reduced to two differential constraints on the potential functions, flow velocity, magnetofluid density, and the static pressure. Some examples which may be of some relevance to axisymmetric confinement systems are presented. For compressible MHD flows, equations of the stationary equilibrium are derived with the aid of a single potential function of the velocity field. The existence of three-dimensional solutions for these MHD flows is investigated. Several classes of three-dimensional exact solutions for several cases of nonlinear equilibrium equations are presented.
Pseudogap and anharmonic phonon behavior in Ba8Ga16Ge30: An NMR study
Authors: Sirusi Ali A. , Ross Joseph H.
Published: August 2016

We have performed 69Ga, 71Ga, and 137Ba NMR on Ba8Ga16Ge30, a clathrate semiconductor which has been of considerable interest due to its large figure of merit for thermoelectric applications. In measurements from 4 K to 450 K, we used measurements on the two Ga nuclei to separate the magnetic and electric quadrupole hyperfine contributions and thereby gain information about the metallic and phonon behavior. The results show the presence of a pseudogap in the Ga electronic states within the conduction band, superposed upon a large Ba contribution to the conduction band. Meanwhile the phonon contributions to the Ga relaxation rates are large and increase more rapidly with temperature than typical semiconductors. These results provide evidence for enhanced anharmonicity of the propagative phonon modes over a wide range, providing experimental evidence for enhanced phonon-phonon scattering as a mechanism for the reduced thermal conductivity.
Note: A versatile mass spectrometer chamber for molecular beam and temperature programmed desorption experiments
Authors: Tonks James P. , Galloway Ewan C. , King Martin O. , Kerherve Gwilherm , Watts John F.
Published: August 2016

A dual purpose mass spectrometer chamber capable of performing molecular beam scattering (MBS) and temperature programmed desorption (TPD) is detailed. Two simple features of this design allow it to perform these techniques. First, the diameter of entrance aperture to the mass spectrometer can be varied to maximize signal for TPD or to maximize angular resolution for MBS. Second, the mass spectrometer chamber can be radially translated so that it can be positioned close to the sample to maximize signal or far from the sample to maximize angular resolution. The performance of this system is described and compares well with systems designed for only one of these techniques.
Photon management with index-near-zero materials
Authors: Wang Zhu , Wang Ziyu , Yu Zongfu
Published: August 2016

Index-near-zero materials can be used for effective photon management. They help to restrict the angle of acceptance, resulting in greatly enhanced light trapping limit. In addition, these materials also decrease the radiative recombination, leading to enhanced open circuit voltage and energy efficiency in direct bandgap solar cells.
Polarization conversion of metasurface for the application of wide band low-profile circular polarization slot antenna
Authors: Huang Yongjun , Yang Li , Li Jian , Wang Yao , Wen Guangjun
Published: August 2016

In this letter, based on a corner-cut square metasurface, a planar polarization conversion structure is presented and the application for wide band low-profile circular polarization (CP) slot antenna is proposed. The mechanisms for achieving the CP state from a linearly polarized incident wave and for broadening the working bandwidth of conventional slot antenna are analyzed theoretically. The wide band low-profile CP slot antenna is achieved with numerical optimizations and parameter studies. Both simulations and measurements are performed to demonstrate the proposed antenna, and good agreements are obtained. Such results will open the path for polarization conversion metasurfaces used in the CP antenna area.
Frequency driven inversion of tunnel magnetoimpedance and observation of positive tunnel magnetocapacitance in magnetic tunnel junctions
Authors: Parui Subir , Ribeiro Mário , Atxabal Ainhoa , Bedoya-Pinto Amilcar , Sun Xiangnan , Llopis Roger , Casanova Fèlix , Hueso Luis E.
Published: August 2016

The relevance for modern computation of non-volatile high-frequency memories makes ac-transport measurements of magnetic tunnel junctions (MTJs) crucial for exploring this regime. Here, we demonstrate a frequency-mediated effect in which the tunnel magnetoimpedance reverses its sign in a classical Co/Al2O3/NiFe MTJ, whereas we only observe a gradual decrease in the tunnel magnetophase. Such effects are explained by the capacitive coupling of a parallel resistor and capacitor in the equivalent circuit model of the MTJ. Furthermore, we report a positive tunnel magnetocapacitance effect, suggesting the presence of a spin-capacitance at the two ferromagnet/tunnel-barrier interfaces. Our results are important for understanding spin transport phenomena at the high frequency regime in which the spin-polarized charge accumulation due to spin-dependent penetration depth at the two interfaces plays a crucial role.
Influence of packing density and viscosity on the growth of dynamic heterogeneity while cooling metallic melts
Authors: Wong Kaikin , Chen Changjiu , Koza Michael M. , Chathoth Suresh M.
Published: August 2016

One of the most intriguing aspects of glass-forming melts is the existence of specially separated regions whose dynamics can differ from each other by several orders of magnitude and is known as dynamic heterogeneity (DH). In this letter, we have studied the growth of DH in three glass-forming metallic melts with different glass-forming ability, packing density and viscosity. The results show that when the temperature approaches the melting point, the size of DH grows exponentially in good glass-forming melts but linearly in poor ones. Additionally, the growth of DH with packing density and viscosity in the binary melt shows similar behavior, but in the ternary melt no significant change in the growth of DH exists while the viscosity increased. Interestingly, at a packing density of approximately 0.531 ± 0.003, the growth of DH is much faster in the studied metallic melts. These results indicate that the packing density of glass-forming liquids is the dominant factor that governs the growth of DH in metallic melts.
A frequency-control particle separation device based on resultant effects of electroosmosis and dielectrophoresis
Authors: Lin Shiang-Chi , Tung Yi-Chung , Lin Chih-Ting
Published: August 2016

Particle separation plays an important role in microfluidic sample preparation for various biomedical applications. In this paper, we report a particle manipulation and separation scheme using a microfluidic device based on low-volume/low-voltage electrokinetic frequency modulation. Utilizing a circular micro-electrode array, both electroosmosis and dielectrophoresis can be contributed to manipulate particles in the device by controlling the frequency of applied sinusoidal travelling wave signals. Theoretical simulations based on finite-element methods are employed to establish fundamental understanding of the developed scheme. For experimental demonstration, polystyrene beads (6 μm in diameter) and human promyelocytic leukaemia cells (HL-60) are used to validate the frequency-modulation effect. Furthermore, different diameter polystyrene beads (6 μm and 10 μm in diameter) are mixed to show potentials of precise particle separations (∼90% efficiency) by the reported frequency-controlled electrokinetic device. The developed technique can be exploited as an actuation scheme and particle manipulation method for microfluidic sample preparations of low ionic concentration samples.
Artifacts in magnetic measurements of fluid samples
Authors: Boekelheide Z. , Dennis C. L.
Published: August 2016

Applications of magnetic fluids are ever increasing, as well as the corresponding need to be able to characterize these fluids in situ. Commercial magnetometers are accurate and well-characterized for solid and powder samples, but their use with fluid samples is more limited. Here, we describe artifacts which can occur in magnetic measurements of fluid samples and their impact. The most critical problem in the measurement of fluid samples is the dynamic nature of the sample position and size/shape. Methods to reduce these artifacts are also discussed, such as removal of air bubbles and dynamic centering.
Transmittance characteristics and tunable sensor performances of plasmonic graphene ribbons
Authors: Yan Xin , Yuan Lin , Wang Yueke , Sang Tian , Yang Guofeng
Published: August 2016

We investigate the transmittance characteristics of graphene ribbons numerically. It is found that the transmission dips originate from the transverse and longitudinal resonances of edge graphene plasmon modes, supported by the graphene ribbon resonator. The environmental refractive index changes are detected by measuring the resulting spectral shifts of the resonant transmission dip, so the graphene ribbons can be applied to plasmonic sensor in infrared. Simulation results show that sensing performances for each resonant mode are similar, and figure of merit can be up to 6. Beside, thanks to the tunable permittivity of graphene by bias voltages, the transmittance spectra and sensor performances can be easily tuned.
Beneficial effects of diazepin-quinazolin-amine derivative (BIX-01294) on preimplantation development and molecular characteristics of cloned mouse embryos
Authors: Huang Yanfang , Jiang Xiaohong , Yu Miao , Huang Rongfu , Yao Jianfeng , Li Ming , Zheng Fangfang , Yang Xiaoyu
Published: August 2016

Somatic cell nuclear transfer is frequently associated with abnormal epigenetic modifications that may lead to the developmental failure of cloned embryos. BIX-01294 (a diazepine–quinazoline–amine derivative) is a specific inhibitor of the histone methyltransferase G9a. The aim of the present study was to investigate the effects of BIX-01294 on development, dimethylation of histone H3 at lysine 9 (H3K9), DNA methylation and the expression of imprinted genes in cloned mouse preimplantation embryos. There were no significant differences in blastocyst rates of cloned embryos treated with or without 0.1 μM BIX-01294. Relative to clone embryos treated without 0.1 μM BIX-01294, exposure of embryos to BIX-01294 decreased histone H3K9 dimethylation and DNA methylation in cloned embryos to levels that were similar to those of in vivo-fertilised embryos at the 2-cell and blastocyst stages. Cloned embryos had lower expression of octamer-binding transcription factor 4 (Oct4) and small nuclear ribonucleoprotein N (Snrpn), but higher expression of imprinted maternally expressed transcript (non-protein coding) (H19) and growth factor receptor-bound protein 10 (Grb10) compared with in vivo-fertilised counterparts. The addition of 0.1 μM BIX-01294 to the activation and culture medium resulted in lower H19 expression and higher cyclin dependent kinase inhibitor 1C (Cdkn1c) and delta-like 1 homolog (Dlk1) expression, but had no effect on the expression of Oct4, Snrpn and Grb10. The loss of methylation at the Grb10 cytosine–phosphorous–guanine (CpG) islands in cloned embryos was partially corrected by BIX-01294. These results indicate that BIX-01294 treatment of cloned embryos has beneficial effects in terms of correcting abnormal epigenetic modifications, but not on preimplantation development.
Blimp-1–mediated CD4 T cell exhaustion causes CD8 T cell dysfunction during chronic toxoplasmosis
Authors: Hwang SuJin , Cobb Dustin A. , Bhadra Rajarshi , Youngblood Ben , Khan Imtiaz A.
Published: August 2016

CD8, but not CD4, T cells are considered critical for control of chronic toxoplasmosis. Although CD8 exhaustion has been previously reported in Toxoplasma encephalitis (TE)–susceptible model, our current work demonstrates that CD4 not only become exhausted during chronic toxoplasmosis but this dysfunction is more pronounced than CD8 T cells. Exhausted CD4 population expressed elevated levels of multiple inhibitory receptors concomitant with the reduced functionality and up-regulation of Blimp-1, a transcription factor. Our data demonstrates for the first time that Blimp-1 is a critical regulator for CD4 T cell exhaustion especially in the CD4 central memory cell subset. Using a tamoxifen-dependent conditional Blimp-1 knockout mixed bone marrow chimera as well as an adoptive transfer approach, we show that CD4 T cell–intrinsic deletion of Blimp-1 reversed CD8 T cell dysfunction and resulted in improved pathogen control. To the best of our knowledge, this is a novel finding, which demonstrates the role of Blimp-1 as a critical regulator of CD4 dysfunction and links it to the CD8 T cell dysfunctionality observed in infected mice. The critical role of CD4-intrinsic Blimp-1 expression in mediating CD4 and CD8 T cell exhaustion may provide a rational basis for designing novel therapeutic approaches.
Role of neoplastic monocyte-derived fibrocytes in primary myelofibrosis
Authors: Verstovsek Srdan , Manshouri Taghi , Pilling Darrell , Bueso-Ramos Carlos E. , Newberry Kate J. , Prijic Sanja , Knez Liza , Bozinovic Ksenija , Harris David M. , Spaeth Erika L. , Post Sean M. , Multani Asha S. , Rampal Raajit K. , Ahn Jihae , Levine Ross L. , Creighton Chad J. , Kantarjian Hagop M. , Estrov Zeev
Published: August 2016

Primary myelofibrosis (PMF) is a fatal neoplastic disease characterized by clonal myeloproliferation and progressive bone marrow (BM) fibrosis thought to be induced by mesenchymal stromal cells stimulated by overproduced growth factors. However, tissue fibrosis in other diseases is associated with monocyte-derived fibrocytes. Therefore, we sought to determine whether fibrocytes play a role in the induction of BM fibrosis in PMF. In this study, we show that BM from patients with PMF harbors an abundance of clonal, neoplastic collagen- and fibronectin-producing fibrocytes. Immunodeficient mice transplanted with myelofibrosis patients’ BM cells developed a lethal myelofibrosis-like phenotype. Treatment of the xenograft mice with the fibrocyte inhibitor serum amyloid P (SAP; pentraxin-2) significantly prolonged survival and slowed the development of BM fibrosis. Collectively, our data suggest that neoplastic fibrocytes contribute to the induction of BM fibrosis in PMF, and inhibiting fibrocyte differentiation with SAP may interfere with this process.