bluuebunny/crossref_metadata_2025 huggingface dataset:
A copper catalyzed azidation and peroxidation of β-naphthols via an oxidative dearomatization strategy
Authors: Dhineshkumar Jayaraman , Samaddar Prasanjit , Prabhu Kandikere Ramaiah
Published: August 2016

Synthesis of quaternary azides and peroxides from 2-naphthol derivatives using a Cu-catalyst by varying reaction conditions.
Exploration of K2Ti8O17 as an anode material for potassium-ion batteries
Authors: Han Jin , Xu Maowen , Niu Yubin , Li Guan-Nan , Wang Minqiang , Zhang Yan , Jia Min , Li Chang ming
Published: August 2016

Novel K2Ti8O17 is successfully fabricated via a facile hydrothermal method combined with a subsequent annealing treatment and further evaluated as an anode material for potassium-ion batteries for the first time.
The copper-catalysed Suzuki–Miyaura coupling of alkylboron reagents: disproportionation of anionic (alkyl)(alkoxy)borates to anionic dialkylborates prior to transmetalation
Authors: Basnet Prakash , Thapa Surendra , Dickie Diane A. , Giri Ramesh
Published: August 2016

A novel Cu-catalyzed Suzuki–Miyaura cross-coupling of alkylboron reagents with aryl and heteroaryl iodides is reported.
An exploration of the reactivity of singlet oxygen with biomolecular constituents
Authors: Marchetti Barbara , Karsili Tolga N. V.
Published: August 2016

The complex reactivity of singlet O2 with a given biomolecule is revealed by multi-reference electronic structure theory.
Correction: A pH-driven, reconfigurable DNA nanotriangle
Authors: Wang Wenxing , Yang Yang , Cheng Enjun , Zhao Manchun , Meng Haifeng , Liu Dongsheng , Zhou Dejian
Published: August 2016

Correction for ‘A pH-driven, reconfigurable DNA nanotriangle’ by Wenxing Wang et al., Chem. Commun., 2009, 824–826.
C96H30tailored single-layer and single-crystalline graphene quantum dots
Authors: Yuan Biao , Sun Xingming , Yan Jun , Xie Zheng , Chen Ping , Zhou Shuyun
Published: August 2016

C96H30can be the precursor of single-layer and single-crystalline graphene quantum dots with a size-dependent effect.
Spectroscopy and dynamics of double proton transfer in formic acid dimer
Authors: Mackeprang Kasper , Xu Zhen-Hao , Maroun Zeina , Meuwly Markus , Kjaergaard Henrik G.
Published: August 2016

An illustration of the changes in the experimental and molecular dynamics simulated infrared spectrum of formic acid dimer upon deuteration.
Anion replacement at Au(110)/electrolyte interfaces
Authors: Harrison P. , Smith C. I. , Gründer Y. , Lucas C. A. , Barrett S. D. , Weightman P.
Published: August 2016

A characteristic reflection anisotropy spectrum (RAS) is observed from a Au(110) surface in a wide range of electrolytes and combinations of pH and applied potentials.
Molecular modeling of ions at interfaces: exploring similarities to hydrophobic solvation through the lens of induced aqueous interfacial fluctuations
Authors: Ou Shu-Ching , Cui Di , Patel Sandeep
Published: August 2016

Ion specific effects are ubiquitous in chemistry and biology.
Deposition of ZnO on bismuth species towards a rechargeable Zn-based aqueous battery
Authors: Shin JaeWook , You Jung-Min , Lee Jungwoo Z. , Kumar Rajan , Yin Lu , Wang Joseph , Shirley Meng Y.
Published: August 2016

Formation of zincate ions and their relaxation into ZnO on the surface of the bismuth species is the key to prolonging the cycle life of Zn anodes.
Temperature dependent behaviour of lead sulfide quantum dot solar cells and films
Authors: Speirs Mark J. , Dirin Dmitry N. , Abdu-Aguye Mustapha , Balazs Daniel M. , Kovalenko Maksym V. , Loi Maria Antonietta
Published: August 2016

The temperature dependent behaviour of PbS QD solar cells and thin films was investigated, and guidelines for further improvement of the power conversion efficiency are given.
Feasibility of using a standardized Caenorhabditis elegans toxicity test to assess nanomaterial toxicity
Authors: Hanna S. K. , Cooksey G. A. , Dong S. , Nelson B. C. , Mao L. , Elliott J. T. , Petersen E. J.
Published: August 2016

Increasing production and use of engineered nanomaterials (ENMs) has generated widespread interest in measuring their environmental and human health effects.
Versatile, cell and chip friendly method to gel alginate in microfluidic devices
Authors: Håti Armend G. , Bassett David C. , Ribe Jonas M. , Sikorski Pawel , Weitz David A. , Stokke Bjørn T.
Published: August 2016

Alginate is used extensively in microfluidic devices to produce discrete beads or fibres at the microscale. Here we showcase a new method to gel alginate on chip that has several advantages over existing approaches.
Block copolymer compatibilizers for ternary blend polymer bulk heterojunction solar cells – an opportunity for computation aided molecular design
Authors: Kipp Dylan , Verduzco Rafael , Ganesan Venkat
Published: August 2016

In this review article, we discuss some recent developments in the context of the use of block copolymers (BCP) as compatibilizers in ternary blend organic photovoltaic devices.
Syntheses, structures, and magnetic properties of three new cyano-bridged heterobimetallic chains based on [Fe(Tp*)(CN)3]−
Authors: Dong Dapeng , Zhang Yanjuan , Jiao Chengqi , Zhao Liang , Liu Tao , Liu Dedi , Li Zhenghua , Liu Jia , Liu Dongping
Published: August 2016

Three, new, one-dimensional (1D) heterobimetallic cyano-bridged chain complexes of squares were prepared. The simultaneous presence of magnetic and porous properties have been found in compound 1–3.
NiO promoted CuO–NiO/SBA-15 composites as highly active catalysts for epoxidation of olefins
Authors: Tang Yinhai , Gao Hongyi , Yang Mu , Wang Ge , Li Jie , Zhang Huan , Tao Zhang
Published: August 2016

NiO promoted dispersion of CuO in the CuO–NiO/SBA-15 composites, which showed high activity for olefin epoxidation.
One-pot synthesis and application of novel amino-functionalized silica nanoparticles using guanidine as amino group
Authors: Guodong Feng , Mingming Guan , Qi Lai , Hongyu Mi , Guanghua Li , Qiang Ma , Qiang Fei , Yanfu Huan , Zhiguang Song
Published: August 2016

The preparation of modified silica nanoparticles with guanidine was developed and used to catalyze the Henry reaction and fix quantum dots.
Helical α/β-depsipeptides with alternating residue types: conformational change from the 11-helix to the 14/15-helix
Authors: Lee Jaeyeon , Jang Geunhyeok , Kang Philjae , Choi Moon-Gun , Choi Soo Hyuk
Published: August 2016

Short α/β-depsipeptides of which the third residue from the N-terminus is an (S)-lactic acid residue predominantly adopt 14/15-helical conformations analogous to the α-helix.
Uniform polymer beads by membrane emulsification-assisted suspension polymerisation
Authors: Alroaithi Mohammad , Sajjadi Shahriar
Published: August 2016

Droplets kept their identity during polymerisation and a one-to-one copy of the initial droplets was obtained as polymer beads.
Preparation of a Ni–Mo–P–PCTFE nanocomposite coating and evaluation of its nano-tribological, mechanical and electrochemical performance
Authors: Khameneh-asl S. , Farzaneh A. , Teymourinia H. , Mermer O. , Hosseini M. G.
Published: August 2016

In this study, the tribological, mechanical and electrochemical performances of electrodeposited nickel–molybdenum–phosphorus (Ni–Mo–P) coating containing polychlorotrifluoroethylene (PCTFE) nanoparticles were investigated.
An iron-based micropore-enriched silica catalyst: in situ confining of Fe2O3 in the mesopores and its improved catalytic properties
Authors: Long Saifu , Zhou Shijian , Yang Fu , Lu Kangchao , Xi Tao , Kong Yan
Published: August 2016

With a novel anionic micelle templating method, Fe2O3 species were in situ formed and highly-dispersed and the pore size tailored to the microporous level (<2 nm). The catalyst exhibited high selectivity for dihydroxybenzene in phenol hydroxylation.
Phosphine-catalyzed [3 + 2] cycloaddition of phthalazinium dicyanomethanides with allenoates: highly efficient synthesis of 1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazine derivatives
Authors: Yuan Chunhao , Zhou Leijie , Sun Zhanhu , Guo Hongchao
Published: August 2016

The phosphine-catalyzed [3 + 2] cycloaddition has been achieved at room temperature, providing novel heterocyclic compounds, 1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazine derivatives, as single (Z)-isomers in excellent yields (88–99% yield).
Dual peptides modified fluorescence-SERS dual mode imaging nanoprobes with improved cancer cell targeting efficiency
Authors: Zhang Yizhi , Wang Zhuyuan , Wu Lei , Zong Shenfei , Yun Binfeng , Cui Yiping
Published: August 2016

We designed dual-peptide-functionalized fluorescence-SERS dual mode imaging nanoprobes possessing an improved cancer cell targeting efficiency.
Poorly soluble drugs: disbalance of thermodynamic characteristics of crystal lattice and solvation
Authors: Perlovich G. L.
Published: August 2016

The dissolution processes in aqueous media of poorly soluble drugs belonging to the classes of spiro and benzoic acid derivatives, sulfonamides, fenamates, and thiadiazoles were analyzed based on the data recently published by the author.
Short-chain amino acids functionalized cellulose nanofibers composite ultrafiltration membrane with enhanced properties
Authors: Qin Dujian , Zhang Dalun , Shao Ziqiang , Wang Jianquan , Mu Keguang , liu Yanhua , Zhao Libin
Published: August 2016

TOCNs were blended with cellulose acetate (CA) to fabricate a high water flux ultrafiltration membrane.
Noble gas supported B3+ cluster: formation of strong covalent noble gas–boron bonds
Authors: Saha Ranajit , Pan Sudip , Mandal Subhajit , Orozco Mesías , Merino Gabriel , Chattaraj Pratim K.
Published: August 2016

Ar to Rn atoms formed exceptionally strong bonds with B3+, where the Ng (HOMO) → B3Ng2+ (LUMO) σ-donation is the key term to stabilize the complexes.
Microtribological properties of a spin-coated thin film of 1-butyl-3-(propyltrimethoxysilane)imidazolium bis(mandelato)borate ionic liquid
Authors: Bakshi Paramjeet S. , Gusain Rashi , Khatri Om P.
Published: August 2016

A thin film of 1-butyl-3-(propyltrimethoxysilane)imidazolium bis(mandelato)borate ionic liquid prepared by spin coating on silicon surface exhibited significantly low friction and excellent wear-resistivity.
Acclimated sediment microbial fuel cells from a eutrophic lake for the in situ denitrification process
Authors: Wang Yuan , Hu Jiangjun , Wang Longmian , Shan Dan , Wang Xu , Zhang Yimin , Mao Xuhui , Xing Lei , Wang Dihua
Published: August 2016

Sediment microbial fuel cells (SMFCs) with various external resistances were acclimated at the north of Lake Taihu for two months.
Optimized synthesis of CuInS2/ZnS:Al–TiO2 nanocomposites for 1,3-dichloropropene photodegradation
Authors: Yan Lili , Qin Jiaolong , Kong Long , Zhi Huibo , Sun Mingxing , Shen Guoqing , Li Liang
Published: August 2016

CuInS2/ZnS:Al–TiO2 nanocomposites were optimally prepared by response surface methodology and could be highly efficient for soil fumigant photodegradation.
In situ fabrication of graphene from a copper–carbon nanoneedle and its electrical properties
Authors: Rosmi Mohamad Saufi , Yaakob Yazid , Mohd Yusop Mohd Zamri , Sharma Subash , Vishwakarma Ritesh , Araby Mona Ibrahim , Kalita Golap , Tanemura Masaki
Published: August 2016

Herein, we present a direct observation of the formation of graphene from a single copper–carbon nanoneedle (Cu–CNN) during the measurement of current–voltage (I–V) and direct heating via in situ transmission electron microscopy (TEM).
Correction: Photoredox-mediated Minisci C–H alkylation of N-heteroarenes using boronic acids and hypervalent iodine
Authors: Li Guo-Xing , Morales-Rivera Cristian A. , Wang Yaxin , Gao Fang , He Gang , Liu Peng , Chen Gong
Published: August 2016

Correction for ‘Photoredox-mediated Minisci C–H alkylation of N-heteroarenes using boronic acids and hypervalent iodine’ by Guo-Xing Li et al., Chem. Sci., 2016, DOI: 10.1039/c6sc02653b.
Dielectric relaxation of polymers: segmental dynamics under structural constraints
Authors: Alegria Angel , Colmenero Juan
Published: August 2016

The effects of structural constraints on the main dielectric relaxation associated to segmental motions of polymer based materials are reviewed.
Self-supported CoP nanosheet arrays: a non-precious metal catalyst for efficient hydrogen generation from alkaline NaBH4 solution
Authors: Liu Tingting , Wang Kunyang , Du Gu , Asiri Abdullah M. , Sun Xuping
Published: August 2016

CoP nanosheet array integrated Ti mesh is an efficient monolithic catalyst for NaBH4 hydrolysis toward on-demand hydrogen generation with good reusability.
Aggregation induced emission enhancement and growth of naphthalimide nanoribbons via J-aggregation: insight into disaggregation induced unfolding and detection of ferritin at the nanomolar level
Authors: Meher Niranjan , Chowdhury Sayan Roy , Iyer Parameswar Krishnan
Published: August 2016

A core substituted naphthalimide AIEEgen displays unusual nanoribbon growth in aqueous media with ultra-sensitivity towards non-heme protein ferritin at physiological conditions.
Third-order nonlinear optical properties of carboxyl group dominant carbon nanodots
Authors: Bai Liang , Qiao Shi , Fang Yu , Tian Jianguo , Mcleod J. , Song Yinglin , Huang Hui , Liu Yang , Kang Zhenhui
Published: August 2016

We quantitatively investigate the nonlinear optical (NLO) property of carbon nanodots (CNDs, less than 10 nm) by the Z-scan technique using a tunable 532 nm nanosecond laser system.
Physiological and pathophysiological functions of Swiprosin-1/EFhd2 in the nervous system
Authors: Mielenz Dirk , Gunn-Moore Frank
Published: August 2016

Synaptic dysfunction and dysregulation of Ca2+ are linked to neurodegenerative processes and behavioural disorders. Our understanding of the causes and factors involved in behavioural disorders and neurodegeneration, especially Alzheimer's disease (AD), a tau-related disease, is on the one hand limited and on the other hand controversial. Here, we review recent data about the links between the Ca2+-binding EF-hand-containing cytoskeletal protein Swiprosin-1/EFhd2 and neurodegeneration. Specifically, we summarize the functional biochemical data obtained in vitro with the use of recombinant EFhd2 protein, and integrated them with in vivo data in order to interpret the emerging role of EFhd2 in synaptic plasticity and in the pathophysiology of neurodegenerative disorders, particularly involving the tauopathies. We also discuss its functions in actin remodelling through cofilin and small GTPases, thereby linking EFhd2, synapses and the actin cytoskeleton. Expression data and functional experiments in mice and in humans have led to the hypothesis that down-regulation of EFhd2, especially in the cortex, is involved in dementia.
The calcium-dependent protein kinase RcCDPK2 phosphorylates sucrose synthase at Ser11 in developing castor oil seeds
Authors: Fedosejevs Eric T. , Gerdis Suzanne A. , Ying Sheng , Pyc Michal , Anderson Erin M. , Snedden Wayne A. , Mullen Robert T. , She Yi-Min , Plaxton William C.
Published: August 2016

Imported sucrose is cleaved by sucrose synthase (SUS) as a critical initial reaction in the biosynthesis of storage end-products by developing seeds. Although SUS is phosphorylated at a conserved seryl residue by an apparent CDPK (Ca2+-dependent protein kinase) in diverse plant tissues, the functions and mechanistic details of this process remain obscure. Thus, the native CDPK that phosphorylates RcSUS1 (Ricinus communis SUS1) at Ser11 in developing COS (castor oil seeds) was highly purified and identified as RcCDPK2 by MS/MS. Purified RcSUS1-K (-kinase) and heterologously expressed RcCDPK2 catalyzed Ca2+-dependent Ser11 phosphorylation of RcSUS1 and its corresponding dephosphopeptide, while exhibiting a high affinity for free Ca2+ ions [K0.5(Ca2+) < 0.4 µM]. RcSUS1-K activity, RcCDPK2 expression, and RcSUS1 Ser11 phosphorylation peaked during early COS development and then declined in parallel. The elimination of sucrose import via fruit excision triggered RcSUS1 dephosphorylation but did not alter RcSUS1-K activity, suggesting a link between sucrose signaling and posttranslational RcCDPK2 control. Both RcCDPK2-mCherry and RcSUS1-EYFP co-localized throughout the cytosol when transiently co-expressed in tobacco suspension cells, although RcCDPK2-mCherry was also partially localized to the nucleus. Subcellular fractionation revealed that ∼20% of RcSUS1-K activity associates with microsomal membranes in developing COS, as does RcSUS1. In contrast with RcCDPK1, which catalyzes inhibitory phosphorylation of COS bacterial-type phosphoenolpyruvate carboxylase at Ser451, RcCDPK2 exhibited broad substrate specificity, a wide pH–activity profile centered at pH 8.5, and insensitivity to metabolite effectors or thiol redox status. Our combined results indicate a possible link between cytosolic Ca2+-signaling and the control of photosynthate partitioning during COS development.
Mechanisms for the inhibition of amyloid aggregation by small ligands
Authors: Ramazzotti Matteo , Melani Fabrizio , Marchi Laura , Mulinacci Nadia , Gestri Stefano , Tiribilli Bruno , Degl'Innocenti Donatella
Published: August 2016

The formation of amyloid aggregates is the hallmark of systemic and neurodegenerative disorders, also known as amyloidoses. Many proteins have been found to aggregate into amyloid-like fibrils and this process is recognized as a general tendency of polypeptides. Lysozyme, an antibacterial protein, is a well-studied model since it is associated in human with systemic amyloidosis and that is widely available from chicken eggs (HEWL, hen egg white lysozyme). In the present study we investigated the mechanism of interaction of aggregating HEWL with rosmarinic acid and resveratrol, that we verified to be effective and ineffective, respectively, in inhibiting aggregate formation. We used a multidisciplinary strategy to characterize such effects, combining biochemical and biophysical methods with molecular dynamics (MD) simulations on the HEWL peptide 49–64 to gain insights into the mechanisms and energy variations associated to amyloid formation and inhibition. MD revealed that neither resveratrol nor rosmarinic acid were able to compete with the initial formation of the β-sheet structure. We then tested the association of two β-sheets, representing the model of an amyloid core structure. MD showed that rosmarinic acid displayed an interaction energy and a contact map comparable to that of sheet pairings. On the contrary, resveratrol association energy was found to be much lower and its contact map largely different than that of sheet pairings. The overall characterization elucidated a possible mechanism explaining why, in this model, resveratrol is inactive in blocking fibril formation, whereas rosmarinic acid is instead a powerful inhibitor.
Adipose-specific inactivation of JNK alleviates atherosclerosis in apoE-deficient mice
Authors: Kwok Kelvin H.M. , Cheng Kenneth K.Y. , Hoo Ruby L.C. , Ye Dewei , Xu Aimin , Lam Karen S.L.
Published: August 2016

Both atherosclerosis and obesity, an independent atherosclerotic risk factor, are associated with enhanced systemic inflammation. Obesity is also characterized by increased adipose tissue inflammation. However, the molecular mechanism underlying the accelerated atherosclerosis in obesity remains unclear. In obesity, activation of c-Jun N-terminal kinase (JNK) contributes to adipose tissue inflammation. The present study investigated whether the suppression of fat inflammation through adipose-specific JNK inactivation could protect against atherosclerosis in mice. ApoE−/− mice were cross-bred with transgenic mice with adipose-specific expression of a dominant negative form of JNK (dnJNK) to generate apoE−/−/dnJNK (ADJ) mice. ADJ mice treated with a high-fat–high-cholesterol diet exhibited significant attenuations of visceral fat and systemic inflammation without changes in lipid or glucose metabolism, and were protected against atherosclerosis, when compared with apoE−/− mice. Lean apoE−/− mice that received transplantation of visceral fat from obese wild-type donor mice for 4 weeks showed exacerbated systemic inflammation and atherosclerotic plaque formation. Conversely, apoE−/− recipients carrying a visceral fat graft from obese dnJNK donors were protected against enhanced systemic inflammation and atherogenesis. The beneficial effects of adipose-specific JNK inactivation on atherogenesis in apoE−/− recipients were significantly compromised by continuous infusion of recombinant adipocyte–fatty acid-binding protein (A-FABP), previously shown to interact with JNK via a positive feedback loop to modulate inflammatory responses. Together these data suggested that enhanced atherosclerosis in obesity can be attributed, at least in part, to a distant cross-talk between visceral fat and the vasculature, mediated by the release of proinflammatory cytokines, such as A-FABP, from the inflamed visceral adipose tissue with JNK activation.
BER performance of an MRT‐HQAM system over Rayleigh fading channels
Authors: Evans Adam Muhammad , Quazi Tahmid , Xu Hongjun
Published: August 2016

Hierarchical quadrature amplitude modulation (HQAM) allows for transmission of multiple classes of data (such as voice, video and file transfer), provides flexibility in terms of coverage area and allows for network upgrades while maintaining backwards compatibility. However, the addition of hierarchical layers leads to higher‐order modulation schemes which make the system increasingly susceptible to noise and fading. To mitigate fading while maintaining backwards compatibility, maximum ratio transmission (MRT) is incorporated into the HQAM system to maximise signal‐to‐noise ratio for a given number of diversity branches. This study presents a theoretical bit error rate (BER) performance analysis of an MRT enhanced HQAM (MRT‐HQAM) system in Rayleigh fading. The BER performance gains of the proposed system over single‐input–single‐output and single‐input–multiple‐output HQAM systems are shown. The HQAM hierarchical modulation parameter is varied and the effects are presented. Furthermore, the authors present the effects of varying the number of antennas on the transmitting and receiving ends and discuss the optimal antenna configuration. The theoretical BER expressions used in the performance analysis are verified using simulation results.
Crosstalk between adjacent nanopores in a solid-state membrane array for multi-analyte high-throughput biomolecule detection
Authors: Raza Muhammad Usman , Saleem Sajid , Ali Waqas , Iqbal Samir M.
Published: August 2016

Single nanopores are used to detect a variety of biological molecules. The modulations in ionic current under applied bias across the nanopore contain important information about translocating species, thus providing single analyte detection. These systems are, however, challenged in practical situations where multiple analytes have to be detected at high throughput. This paper presents the analysis of a multi-nanopore system that can be used for the detection of analytes with high throughput. As a scalable model, two nanopores were simulated in a single solid-state membrane. The interactions of the electric fields at the mouths of the individual nanopores were analyzed. The data elucidated the electrostatic properties of the nanopores from a single membrane and provided a framework to calculate the −3 dB distance, akin to the Debye length, from one nanopore to the other. This distance was the minimum distance between the adjacent nanopores such that their individual electric fields did not significantly interact with one another. The results can help in the optimal experimental design to construct solid-state nanopore arrays for any given nanopore size and applied bias.
Millimeter-wave imaging diagnostics systems on the EAST tokamak (invited)
Authors: Zhu Y. L. , Xie J. L. , Yu C. X. , Zhao Z. L. , Gao B. X. , Chen D. X. , Liu W. D. , Liao W. , Qu C. M. , Luo C. , Hu X. , Spear A. G. , Luhmann N. C. , Domier C. W. , Chen M. , Ren X. , Tobias B. J.
Published: August 2016

Millimeter-wave imaging diagnostics, with large poloidal span and wide radial range, have been developed on the EAST tokamak for visualization of 2D electron temperature and density fluctuations. A 384 channel (24 poloidal × 16 radial) Electron Cyclotron Emission Imaging (ECEI) system in F-band (90-140 GHz) was installed on the EAST tokamak in 2012 to provide 2D electron temperature fluctuation images with high spatial and temporal resolution. A co-located Microwave Imaging Reflectometry (MIR) will be installed for imaging of density fluctuations by December 2016. This “4th generation” MIR system has eight independent frequency illumination beams in W-band (75-110 GHz) driven by fast tuning synthesizers and active multipliers. Both of these advanced millimeter-wave imaging diagnostic systems have applied the latest techniques. A novel design philosophy “general optics structure” has been employed for the design of the ECEI and MIR receiver optics with large aperture. The extended radial and poloidal coverage of ECEI on EAST is made possible by innovations in the design of front-end optics. The front-end optical structures of the two imaging diagnostics, ECEI and MIR, have been integrated into a compact system, including the ECEI receiver and MIR transmitter and receiver. Two imaging systems share the same mid-plane port for simultaneous, co-located 2D fluctuation measurements of electron density and temperature. An intelligent remote-control is utilized in the MIR electronics systems to maintain focusing at the desired radial region even with density variations by remotely tuning the probe frequencies in about 200 μs. A similar intelligent technique has also been applied on the ECEI IF system, with remote configuration of the attenuations for each channel.
High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide
Authors: Yedukondalu N. , Ghule Vikas D. , Vaitheeswaran G.
Published: August 2016

Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of the emerging oxidizer under hydrostatic compression using various dispersion correction methods to capture weak intermolecular (van der Waals and hydrogen bonding) interactions. The calculated ground state lattice parameters, axial compressibilities, and equation of state are in good accord with the available experimental results. Strength of intermolecular interactions has been correlated using the calculated compressibility curves and elastic moduli. Apart from this, we also observe discontinuities in the structural parameters and elastic constants as a function of pressure. Pictorial representation and quantification of intermolecular interactions are described by the 3D Hirshfeld surfaces and 2D finger print maps. In addition, the computed infra-red (IR) spectra at ambient pressure reveal that ADN is found to have more hygroscopic nature over Ammonium Perchlorate (AP) due to the presence of strong hydrogen bonding. Pressure dependent IR spectra show blue- and red-shift of bending and stretching frequencies which leads to weakening and strengthening of the hydrogen bonding below and above 5 GPa, respectively. The abrupt changes in the calculated structural, mechanical, and IR spectra suggest that ADN might undergo a first order structural transformation to a high pressure phase around 5-6 GPa. From the predicted detonation properties, ADN is found to have high and low performance characteristics (DCJ = 8.09 km/s and PCJ = 25.54 GPa) when compared with ammonium based energetic oxidizers (DCJ = 6.50 km/s and PCJ = 17.64 GPa for AP, DCJ = 7.28 km/s and PCJ = 18.71 GPa for ammonium nitrate) and well-known secondary explosives for which DCJ = ∼8-10 km/s and PCJ = ∼30-50 GPa, respectively.
Dynamic pair correlations and superadiabatic forces in a dense Brownian liquid
Authors: Schindler Thomas , Schmidt Matthias
Published: August 2016

We study dynamic two-body correlation functions, i.e., the two-body density, the current-density correlator, or van Hove current, and the current-current correlator in Brownian dynamics computer simulations of a dense Lennard-Jones bulk liquid. The dynamic decay of the correlation shells of the two-body density is examined in detail. Inner correlation shells decay faster than outer correlation shells, whereas outer correlation shells remain stable for increasing times. Within a dynamic test particle picture the mechanism is assumed to be triggered by the dislocation of the self-particle, which releases the confinement of the surrounding correlation shells. We present a division of the van Hove current into an adiabatic and a superadiabatic contribution. The magnitude of the adiabatic van Hove current is found to exceed that of the total van Hove current, which is consistent with dynamic density functional theory overestimating the speed of the dynamics. The direction of the superadiabatic van Hove current opposes that of the total van Hove current. The current-current correlator reveals detailed insight in the collisions of the particles. We find a large static nearest-neighbor peak, which results from colliding particles and different dynamic peaks, that are attributed to consecutive collisions.
Robust analysis of trends in noisy tokamak confinement data using geodesic least squares regression
Authors: Verdoolaege G. , Shabbir A. , Hornung G.
Published: August 2016

Regression analysis is a very common activity in fusion science for unveiling trends and parametric dependencies, but it can be a difficult matter. We have recently developed the method of geodesic least squares (GLS) regression that is able to handle errors in all variables, is robust against data outliers and uncertainty in the regression model, and can be used with arbitrary distribution models and regression functions. We here report on first results of application of GLS to estimation of the multi-machine scaling law for the energy confinement time in tokamaks, demonstrating improved consistency of the GLS results compared to standard least squares.
Nuclear relaxation in an electric field enables the determination of isotropic magnetic shielding
Authors: Garbacz Piotr
Published: August 2016

It is shown that in contrast to the case of nuclear relaxation in a magnetic field B, simultaneous application of the magnetic field B and an additional electric field E causes transverse relaxation of a spin-1/2 nucleus with the rate proportional to the square of the isotropic part of the magnetic shielding tensor. This effect can contribute noticeably to the transverse relaxation rate of heavy nuclei in molecules that possess permanent electric dipole moments. Relativistic quantum mechanical computations indicate that for 205Tl nucleus in a Pt-Tl bonded complex, Pt(CN)5Tl, the transverse relaxation rate induced by the electric field is of the order of 1 s−1 at E = 5 kV/mm and B = 10 T.
Upgrade of Langmuir probe diagnostic in ITER-like tungsten mono-block divertor on experimental advanced superconducting tokamak
Authors: Xu J. C. , Wang L. , Xu G. S. , Luo G. N. , Yao D. M. , Li Q. , Cao L. , Chen L. , Zhang W. , Liu S. C. , Wang H. Q. , Jia M. N. , Feng W. , Deng G. Z. , Hu L. Q. , Wan B. N. , Li J. , Sun Y. W. , Guo H. Y.
Published: August 2016

In order to withstand rapid increase in particle and power impact onto the divertor and demonstrate the feasibility of the ITER design under long pulse operation, the upper divertor of the EAST tokamak has been upgraded to actively water-cooled, ITER-like tungsten mono-block structure since the 2014 campaign, which is the first attempt for ITER on the tokamak devices. Therefore, a new divertor Langmuir probe diagnostic system (DivLP) was designed and successfully upgraded on the tungsten divertor to obtain the plasma parameters in the divertor region such as electron temperature, electron density, particle and heat fluxes. More specifically, two identical triple probe arrays have been installed at two ports of different toroidal positions (112.5-deg separated toroidally), which can provide fundamental data to study the toroidal asymmetry of divertor power deposition and related 3-dimension (3D) physics, as induced by resonant magnetic perturbations, lower hybrid wave, and so on. The shape of graphite tip and fixed structure of the probe are designed according to the structure of the upper tungsten divertor. The ceramic support, small graphite tip, and proper connector installed make it possible to be successfully installed in the very narrow interval between the cassette body and tungsten mono-block, i.e., 13.5 mm. It was demonstrated during the 2014 and 2015 commissioning campaigns that the newly upgraded divertor Langmuir probe diagnostic system is successful. Representative experimental data are given and discussed for the DivLP measurements, then proving its availability and reliability.
Linear-scaling generation of potential energy surfaces using a double incremental expansion
Authors: König Carolin , Christiansen Ove
Published: August 2016

We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local coordinates in this context allows the generation of PESs in a very cost-efficient way. For this, we employ the recently introduced flexible adaptation of local coordinates of nuclei (FALCON) coordinates. By introducing an additional transformation step, concerning only a fraction of the vibrational degrees of freedom, we can achieve linear scaling of the accumulated cost of the single point calculations required in the PES generation. Numerical examples of these double incremental approaches for oligo-phenyl examples show fast convergence with respect to the maximum number of simultaneously treated fragments and only a modest error introduced by the additional transformation step. The approach, presented here, represents a major step towards the applicability of vibrational wave function methods to sizable, covalently bound systems.
Two-dimensional HID light source radiative transfer using discrete ordinates method
Authors: Ghrib Basma , Bouaoun Mohamed , Elloumi Hatem
Published: August 2016

This paper shows the implementation of the Discrete Ordinates Method for handling radiation problems in High Intensity Discharge (HID) lamps. Therefore, we start with presenting this rigorous method for treatment of radiation transfer in a two-dimensional, axisymmetric HID lamp. Furthermore, the finite volume method is used for the spatial discretization of the Radiative Transfer Equation. The atom and electron densities were calculated using temperature profiles established by a 2D semi-implicit finite-element scheme for the solution of conservation equations relative to energy, momentum, and mass. Spectral intensities as a function of position and direction are first calculated, and then axial and radial radiative fluxes are evaluated as well as the net emission coefficient. The results are given for a HID mercury lamp on a line-by-line basis. A particular attention is paid on the 253.7 nm resonance and 546.1  nm green lines.
Broadband microwave characteristics of a novel coaxial gridded hollow cathode argon plasma
Authors: Gao Ruilin , Yuan Chengxun , Li Hui , Jia Jieshu , Zhou Zhong-Xiang , Wang Ying , Wang Xiaoou , Wu Jian
Published: August 2016

The interaction between microwave and large area plasma is crucially important for space communication. Gas pressure, input power, and plasma volume are critical to both the microwave electromagnetic wave phase shift and electron density. This paper presents a novel type of large coaxial gridded hollow cathode plasma having a 50 cm diameter and a 40 cm thickness. Microwave characteristics are studied using a microwave measurement system that includes two broadband antennae in the range from 2 GHz to 18 GHz. The phase shift under varying gas pressure and input power is shown. In addition, the electron density ne, which varies from 1.2 × 1016 m−3 to 8.7 × 1016 m−3 under different discharge conditions, is diagnosed by the microwave system. The measured results accord well with those acquired by Langmuir Probe measurement and show that the microwave properties in the large volume hollow cathode discharge significantly depend on the input power and gas pressure.
Electrocardiogram signal denoising based on a new improved wavelet thresholding
Authors: Han Guoqiang , Xu Zhijun
Published: August 2016

Good quality electrocardiogram (ECG) is utilized by physicians for the interpretation and identification of physiological and pathological phenomena. In general, ECG signals may mix various noises such as baseline wander, power line interference, and electromagnetic interference in gathering and recording process. As ECG signals are non-stationary physiological signals, wavelet transform is investigated to be an effective tool to discard noises from corrupted signals. A new compromising threshold function called sigmoid function-based thresholding scheme is adopted in processing ECG signals. Compared with other methods such as hard/soft thresholding or other existing thresholding functions, the new algorithm has many advantages in the noise reduction of ECG signals. It perfectly overcomes the discontinuity at ±T of hard thresholding and reduces the fixed deviation of soft thresholding. The improved wavelet thresholding denoising can be proved to be more efficient than existing algorithms in ECG signal denoising. The signal to noise ratio, mean square error, and percent root mean square difference are calculated to verify the denoising performance as quantitative tools. The experimental results reveal that the waves including P, Q, R, and S waves of ECG signals after denoising coincide with the original ECG signals by employing the new proposed method.
Spatial and temporal analysis of DIII-D 3D magnetic diagnostic data
Authors: Strait E. J. , King J. D. , Hanson J. M. , Logan N. C.
Published: August 2016

An extensive set of magnetic diagnostics in DIII-D is aimed at measuring non-axisymmetric “3D” features of tokamak plasmas, with typical amplitudes ∼10−3 to 10−5 of the total magnetic field. We describe hardware and software techniques used at DIII-D to condition the individual signals and analysis to estimate the spatial structure from an ensemble of discrete measurements. Applications of the analysis include detection of non-rotating MHD instabilities, plasma control, and validation of MHD stability and 3D equilibrium models.
A re-appraisal of the concept of ideal mixtures through a computer simulation study of the methanol-ethanol mixtures
Authors: Požar Martina , Lovrinčević Bernarda , Zoranić Larisa , Mijaković Marijana , Sokolić Franjo , Perera Aurélien
Published: August 2016

Methanol-ethanol mixtures under ambient conditions of temperature and pressure are studied by computer simulations, with the aim to sort out how the ideality of this type of mixtures differs from that of a textbook example of an ideal mixture. This study reveals two types of ideality, one which is related to simple disorder, such as in benzene-cyclohexane mixtures, and another found in complex disorder mixtures of associated liquids. It underlines the importance of distinguishing between concentration fluctuations, which are shared by both types of systems, and the structural heterogeneity, which characterises the second class of disorder. Methanol-1propanol mixtures are equally studied and show a quasi-ideality with many respect comparable to that of the methanol-ethanol mixtures, hinting at the existence of a super-ideality in neat mono-ol binary mixtures, driven essentially by the strong hydrogen bonding and underlying hydroxyl group clustering.
Solvation structures of water in trihexyltetradecylphosphonium-orthoborate ionic liquids
Authors: Wang Yong-Lei , Sarman Sten , Kloo Lars , Antzutkin Oleg N. , Glavatskih Sergei , Laaksonen Aatto
Published: August 2016

Atomistic molecular dynamics simulations have been performed to investigate effective interactions of isolated water molecules dispersed in trihexyltetradecylphosphonium-orthoborate ionic liquids (ILs). The intrinsic free energy changes in solvating one water molecule from gas phase into bulk IL matrices were estimated as a function of temperature, and thereafter, the calculations of potential of mean force between two dispersed water molecules within different IL matrices were performed using umbrella sampling simulations. The systematic analyses of local ionic microstructures, orientational preferences, probability and spatial distributions of dispersed water molecules around neighboring ionic species indicate their preferential coordinations to central polar segments in orthoborate anions. The effective interactions between two dispersed water molecules are partially or totally screened as their separation distance increases due to interference of ionic species in between. These computational results connect microscopic anionic structures with macroscopically and experimentally observed difficulty in completely removing water from synthesized IL samples and suggest that the introduction of hydrophobic groups to central polar segments and the formation of conjugated ionic structures in orthoborate anions can effectively reduce residual water content in the corresponding IL samples.
Measurement of neutral gas pressure in the D-module of GAMMA 10/PDX by using ASDEX type fast ionization gauge
Authors: Ichimura K. , Fukumoto M. , Islam M. M. , Islam M. S. , Shimizu K. , Fukui K. , Ohuchi M. , Nojiri K. , Terakado A. , Yoshikawa M. , Ezumi N. , Sakamoto M. , Nakashima Y.
Published: August 2016

In the divertor simulation experiments in the GAMMA 10/PDX tandem mirror, pressure of the neutral gas was investigated by using a fast ionization gauge. The gauge was absolutely calibrated for hydrogen gas by using a capacitance manometer. Change of the gauge sensitivity due to the magnetic field of GAMMA 10/PDX was also evaluated. The typical gas pressure measured in detached plasma experiments was 0.1–10 Pa. The degree of plasma detachment determined from the reduction of heat flux was enhanced as the gas pressure increases. Rapid increase of the gas pressure under the plasma flow was also observed.
Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory
Authors: Sibaev Marat , Crittenden Deborah L.
Published: August 2016

This work describes the benchmarking of a vibrational configuration interaction (VCI) algorithm that combines the favourable computational scaling of VPT2 with the algorithmic robustness of VCI, in which VCI basis states are selected according to the magnitude of their contribution to the VPT2 energy, for the ground state and fundamental excited states. Particularly novel aspects of this work include: expanding the potential to 6th order in normal mode coordinates, using a double-iterative procedure in which configuration selection and VCI wavefunction updates are performed iteratively (micro-iterations) over a range of screening threshold values (macro-iterations), and characterisation of computational resource requirements as a function of molecular size. Computational costs may be further reduced by a priori truncation of the VCI wavefunction according to maximum extent of mode coupling, along with discarding negligible force constants and VCI matrix elements, and formulating the wavefunction in a harmonic oscillator product basis to enable efficient evaluation of VCI matrix elements. Combining these strategies, we define a series of screening procedures that scale as O(Nmode6)−O(Nmode9) in run time and O(Nmode6)−O(Nmode7) in memory, depending on the desired level of accuracy. Our open-source code is freely available for download from http://www.sourceforge.net/projects/pyvci-vpt2.
Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies
Authors: Mallory Joel D. , Mandelshtam Vladimir A.
Published: August 2016

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H2O)2−6 clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitive to the isotope substitution. Most remarkably, the ground state of the (H2O)6 hexamer is represented by four distinct cage structures, while that of (D2O)6 is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H2O)6 and (D2O)6, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.
The adsorption of helium atoms on coronene cations
Authors: Kurzthaler Thomas , Rasul Bilal , Kuhn Martin , Lindinger Albrecht , Scheier Paul , Ellis Andrew M.
Published: August 2016

We report the first experimental study of the attachment of multiple foreign atoms to a cationic polycyclic aromatic hydrocarbon (PAH). The chosen PAH was coronene, C24H12, which was added to liquid helium nanodroplets and then subjected to electron bombardment. Using mass spectrometry, coronene cations decorated with helium atoms were clearly seen and the spectrum shows peaks with anomalously high intensities (“magic number” peaks), which represent ion-helium complexes with added stability. The data suggest the formation of a rigid helium layer consisting of 38 helium atoms that completely cover both faces of the coronene ion. Additional magic numbers can be seen for the further addition of 3 and 6 helium atoms, which are thought to attach to the edge of the coronene. The observation of magic numbers for the addition of 38 and 44 helium atoms is in good agreement with a recent path integral Monte Carlo prediction for helium atoms on neutral coronene. An understanding of how atoms and molecules attach to PAH ions is important for a number of reasons including the potential role such complexes might play in the chemistry of the interstellar medium.
Dynamics of glass-forming liquids. XX. Third harmonic experiments of non-linear dielectric effects versus a phenomenological model
Authors: Kim Pyeongeun , Young-Gonzales Amanda R. , Richert Ranko
Published: August 2016

We have re-measured the third harmonic non-linear dielectric response of supercooled glycerol using zero-bias sinusoidal electric fields, with the aim of comparing the resulting susceptibilities with a phenomenological model of non-linear dielectric responses. In the absence of known chemical effects in this liquid, the present model accounts for three sources of non-linear behavior: dielectric saturation, field induced entropy reduction, and energy absorption from the time dependent field. Using parameters obtained from static high field results, the present model reproduces the characteristic features observed in the third harmonic susceptibility spectra: a low frequency plateau originating from dielectric saturation and a peak positioned below the loss peak frequency whose amplitude increases with decreasing temperature. Semi-quantitative agreement is achieved between experiment and the present model, which does not involve spatial scales or dynamical correlations explicitly. By calculating the three contributions separately, the model reveals that the entropy effect is the main source of the “hump” feature of this third harmonic response.