bluuebunny/crossref_metadata_2025 huggingface dataset:
Predictable Components of ENSO Evolution in Real-time Multi-Model Predictions
Authors: Zheng Zhihai , Hu Zeng-Zhen , L’Heureux Michelle
Published: October 2016

The most predictable components of the El Niño-Southern Oscillation (ENSO) evolution in real-time multi-model predictions are identified by applying an empirical orthogonal function analysis of the model data that maximizes the signal-to-noise ratio (MSN EOF). The normalized Niño3.4 index is analyzed for nine 3-month overlapping seasons. In this sense, the first most predictable component (MSN EOF1) is the decaying phase of ENSO during the Northern Hemisphere spring, followed by persistence through autumn and winter. The second most predictable component of ENSO evolution, with lower prediction skill and smaller explained variance than MSN EOF1, corresponds to the growth during spring and then persistence in summer and autumn. This result suggests that decay phase of ENSO is more predictable than the growth phase. Also, the most predictable components and the forecast skills in dynamical and statistical models are similar overall, with some differences arising during spring season initial conditions. Finally, the reconstructed predictions, with only the first two MSN components, show higher skill than the model raw predictions. Therefore this method can be used as a diagnostic for model comparison and development, and it can provide a new perspective for the most predictable components of ENSO.
Multifunctional substrate of Al alloy based on general hierarchical micro/nanostructures: superamphiphobicity and enhanced corrosion resistance
Authors: Li Xuewu , Shi Tian , Liu Cong , Zhang Qiaoxin , Huang Xingjiu
Published: October 2016

Aluminum alloys are vulnerable to penetrating and peeling failures in seawater and preparing a barrier coating to isolate the substrate from corrosive medium is an effective anticorrosion method. Inspired by the lotus leaves effect, a wetting alloy surface with enhanced anticorrosion behavior has been prepared via etch, deposition, and low-surface-energy modification. Results indicate that excellent superamphiphobicity has been achieved after the modification of the constructed hierarchical labyrinth-like microstructures and dendritic nanostructures. The as-prepared surface is also found with good chemical stability and mechanical durability. Furthermore, superior anticorrosion behaviors of the resultant samples in seawater are investigated by electrochemical measurements. Due to trapped air in micro/nanostructures, the newly presented solid-air-liquid contacting interface can help to resist the seawater penetration by greatly reducing the interface interaction between corrosive ions and the superamphiphobic surface. Finally, an optimized two-layer perceptron artificial neural network is set up to model and predict the cause-and-effect relationship between preparation conditions and the anticorrosion parameters. This work provides a great potential to extend the applications of aluminum alloys especially in marine engineering fields.
Loss of variation of state detected in soybean metabolic and human myelomonocytic leukaemia cell transcriptional networks under external stimuli
Authors: Sakata Katsumi , Saito Toshiyuki , Ohyanagi Hajime , Okumura Jun , Ishige Kentaro , Suzuki Harukazu , Nakamura Takuji , Komatsu Setsuko
Published: October 2016

Soybean (Glycine max) is sensitive to flooding stress, and flood damage at the seedling stage is a barrier to growth. We constructed two mathematical models of the soybean metabolic network, a control model and a flooded model, from metabolic profiles in soybean plants. We simulated the metabolic profiles with perturbations before and after the flooding stimulus using the two models. We measured the variation of state that the system could maintain from a state–space description of the simulated profiles. The results showed a loss of variation of state during the flooding response in the soybean plants. Loss of variation of state was also observed in a human myelomonocytic leukaemia cell transcriptional network in response to a phorbol-ester stimulus. Thus, we detected a loss of variation of state under external stimuli in two biological systems, regardless of the regulation and stimulus types. Our results suggest that a loss of robustness may occur concurrently with the loss of variation of state in biological systems. We describe the possible applications of the quantity of variation of state in plant genetic engineering and cell biology. Finally, we present a hypothetical “external stimulus-induced information loss” model of biological systems.
Protein Kinase D1 regulates focal adhesion dynamics and cell adhesion through Phosphatidylinositol-4-phosphate 5-kinase type-l γ
Authors: Durand Nisha , Bastea Ligia I. , Long Jason , Döppler Heike , Ling Kun , Storz Peter
Published: October 2016

Focal adhesions (FAs) are highly dynamic structures that are assembled and disassembled on a continuous basis. The balance between the two processes mediates various aspects of cell behavior, ranging from cell adhesion and spreading to directed cell migration. The turnover of FAs is regulated at multiple levels and involves a variety of signaling molecules and adaptor proteins. In the present study, we show that in response to integrin engagement, a subcellular pool of Protein Kinase D1 (PKD1) localizes to the FAs. PKD1 affects FAs by decreasing turnover and promoting maturation, resulting in enhanced cell adhesion. The effects of PKD1 are mediated through direct phosphorylation of FA-localized phosphatidylinositol-4-phosphate 5-kinase type-l γ (PIP5Klγ) at serine residue 448. This phosphorylation occurs in response to Fibronectin-RhoA signaling and leads to a decrease in PIP5Klγs’ lipid kinase activity and binding affinity for Talin. Our data reveal a novel function for PKD1 as a regulator of FA dynamics and by identifying PIP5Klγ as a novel PKD1 substrate provide mechanistic insight into this process.
Insertion of a knockout-first cassette in Ampd1 gene leads to neonatal death by disruption of neighboring genes expression
Authors: Pan Yongcheng , Zhang Lusi , Liu Qiong , Li Ying , Guo Hui , Peng Yu , Peng Hexiang , Tang Beisha , Hu Zhengmao , Zhao Jingping , Xia Kun , Li Jia-Da
Published: October 2016

AMPD1 is an adenosine monophosphate deaminase that catalyzes the deamination of AMP to IMP. To understand the physiological function of AMPD1, we obtained a strain of Ampd1 mutant mice from KOMP repository, which was generated by a knockout-first strategy. An elevated AMP level and almost complete lack of IMP was detected in the skeletal muscle of E18.5 Ampd1tm1a/tm1a mice. However, Ampd1tm1a/tm1a mice died in 2 days postnatally, which was contradicting to previous reports. After removal of the knockout-first cassette and critical exon, mice homozygous for the Ampd1tm1c/tm1c and Ampd1tm1d/tm1d alleles survived to adulthood. RNA-seq analysis indicated that the expression of two neighboring genes, Man1a2 and Nras, were disrupted in the Ampd1tm1a/tm1a mice, but normal in the Ampd1tm1c/tm1c and Ampd1tm1d/tm1d mice. The neonatal lethality phenotype in the Ampd1tm1a/tm1a mice was consistent with the Man1a2-deficient mice. Our results indicated the knockout-first cassette may cause off-target effect by influence the expression of neighboring genes. This study, together with other reports, strongly suggests that removal of targeting cassette by site-specific recombinases is very important for the accurate phenotypic interpretation on mice generated by target mutations.
Role of micropillar arrays in cell rolling dynamics
Authors: Kim Kisoo , Koo Junemo , Moon SangJun , Lee Won Gu
Published: October 2016

In this study, we present a role of arrayed micropillar structures in cell rolling dynamics.
Preparation and evaluation of surface molecularly imprinted polymers as stationary phase columns for high performance liquid chromatography
Authors: Xiao Huan , Peng Jingdong , Peng Huanjun , Bu Lingli , Pan Ziyu , He Yan , Chen Yu , Chen Fang , Gong Chengbin , Tang Qian
Published: October 2016

Herein, highly selective surface molecularly imprinted polymers (SMIPs) were prepared at the surface of silica microspheres and employed as a new stationary phase for high performance liquid chromatography (HPLC).
Sampling, isolating and identifying microplastics ingested by fish and invertebrates
Authors: Lusher A. L. , Welden N. A. , Sobral P. , Cole M.
Published: October 2016

Microplastic debris (<5 mm) is a prolific environmental pollutant, found worldwide in marine, freshwater and terrestrial ecosystems. This review assesses the numerous different methods used to identify microplastics ingested by marine organisms.
Hydrated ionic liquids as a liquid chaperon for refolding of aggregated recombinant protein expressed in Escherichia coli
Authors: Fujita K. , Kajiyama M. , Liu Y. , Nakamura N. , Ohno H.
Published: October 2016

The first demonstration of refolding of aggregated recombinant protein from Escherichia coli in hydrated ionic liquids.
A high-yield synthesis and acid–base response of phosphate-templated [3]rotaxanes
Authors: Qiao Bo , Liu Yun , Lee Semin , Pink Maren , Flood Amar H.
Published: October 2016

We show a high-yielding synthesis (80%) of [3]rotaxanes using shape-persistent macrocycles, cyanostars, and anionic organo-phosphate templates catalyzed by low steric-demand click chemistry.
Correction: Proton conduction through oxygen functionalized few-layer graphene
Authors: Singh Chanderpratap , S. Nikhil , Jana Anwesha , Mishra Ashish Kumar , Paul Amit
Published: October 2016

Correction for 'Proton conduction through oxygen functionalized few-layer graphene' by Chanderpratap Singh et al., Chem. Commun., 2016, 52, 12661–12664.
Predicted low thermal conductivities in antimony films and the role of chemical functionalization
Authors: Zhang Tian , Qi Yuan-Yuan , Chen Xiang-Rong , Cai Ling-Cang
Published: October 2016

Chemical functionalization is an effective means of tuning the electronic and crystal structure of a two-dimensional material, but very little is known regarding the correlation between thermal transport and chemical functionalization.
Defect enabled formation of multilayered funnel from isolated graphene nanoring
Authors: Zhao Xiaolin , Zhong Lijie , Li Yunfang , Xu Shuqiong , Fu Hongjin , Lu Zhaoxin , Zhang Danhui
Published: October 2016

Molecular dynamics simulations demonstrate that the cut defect can induce and guide the self-assembly of an isolated graphene nanoring (GNR) to form multi-layered funnel morphology.
Synthesis and photocatalytic activity of hollow CdS microspheres
Authors: Zhao Qi , Zhang Bo , Yao Weifeng , Wu Qiang , Huang Cunping
Published: October 2016

Hollow CdS microspheres have been successfully synthesized via a template-free solvothermal process at a 1 : 1 Cd2+-to-S2− molar ratio.
Controlled synthesis of PVP-based carbon-supported Ru nanoparticles: synthesis approaches, characterization, capping agent removal and catalytic behavior
Authors: Simakova I. L. , Demidova Yu. S. , Gläsel J. , Murzina E. V. , Schubert T. , Prosvirin I. P. , Etzold B. J. M. , Murzin D. Yu.
Published: October 2016

PVP-capped Ru nanoparticles were synthesized, immobilized on several carbon supports and tested in galactose hydrogenation.
A postsynthetically modified MOF hybrid as a ratiometric fluorescent sensor for anion recognition and detection
Authors: Lian Xiao , Yan Bing
Published: October 2016

MIL-125(Ti)-AM-Eu, which is derive from MIL-125(Ti)-NH2 by covalent postsynthetic modification, is synthesized and exhibit excellent photoluminescence features. It have been designed to be a ratiometric fluorescent sensor (IL/IEu) for sensitively detecting phosphate and oxalate with a proposed dual-readout orthogonal identification pattern.
Unraveling the synthesis of homoleptic [Ag(N,N-diaryl-NHC)2]Y (Y = BF4, PF6) complexes by ball-milling
Authors: Beillard Audrey , Bantreil Xavier , Métro Thomas-Xavier , Martinez Jean , Lamaty Frédéric
Published: October 2016

A user-friendly and general mechanochemical method was developed to access rarely described NHC (N-heterocyclic carbene) silver(i) complexes featuring N,N-diarylimidazol(idin)ene ligands and non-coordinating tetrafluoroborate or hexafluorophosphate counter anions.
Understanding FTS selectivity: the crucial role of surface hydrogen
Authors: Weststrate C. J. , Niemantsverdriet J. W.
Published: October 2016

Monomeric forms of carbon play a central role in the synthesis of long chain hydrocarbons via the Fischer–Tropsch synthesis (FTS). We explored the chemistry of C1Hxad species on the close-packed surface of cobalt. Our findings on this simple model catalyst highlight the important role of surface hydrogen and vacant sites for product selectivity. We furthermore find that COad affects hydrogen in multiple ways. It limits the adsorption capacity for Had, lowers its adsorption energy and inhibits dissociative H2 adsorption. We discuss how these findings, extrapolated to pressures and temperatures used in applied FTS, can provide insights into the correlation between partial pressure of reactants and product selectivity. By combining the C1Hx stability differences found in the present work with literature reports of the reactivity of C1Hx species measured by steady state isotope transient kinetic analysis, we aim to shed light on the nature of the atomic carbon reservoir found in these studies.
N-Phenylfluorubine: one functional dye – chromophor, fluorophor, electron-acceptor and more
Authors: Gampe D. M. , Schramm S. , Kaufmann M. , Görls H. , Beckert R.
Published: October 2016

A new functional dye named:N-phenylfluorubine, is designed and characterized. It shows outstanding and tunable photo- and electrochemical properties.
Synthesis of 6-substituted 2-phenacylpyridines from 2-(phenylethynyl)pyridine via isoxazolo[2,3-a]pyridinium salt
Authors: Le Song Thi , Fujimoto Toshiki , Asahara Haruyasu , Nishiwaki Nagatoshi
Published: October 2016

When isoxazolo[2,3-a]pyridinium salt was treated with alcohols or nitriles, 6-functionalized phenacylpyridines were readily synthesized.
Asymmetric total synthesis of hedyosumin E aglycon, 7,10-epoxyhedyosminolide and ent-zedolactone A
Authors: Wang Xuan , Sun Wang-Bin , Zou Jian-Ping , Lin Guo-Qiang , Sun Bing-Feng
Published: October 2016

The asymmetric total syntheses of hedyosumin E aglycon, 7,10-epoxyhedyosminolide and ent-zedolactone A were realized, with the first two being achieved for the first time.
A straightforward approach for one-pot synthesis of noncovalently connected graft copolymers with unique self-assembly nanostructures
Authors: Ding Liang , Song Wei , Jiang Ruiyu , Zhu Lei
Published: October 2016

Noncovalently connected polymers were prepared by one-pot efficient host–guest complexation between β-CD and adamantane moieties followed by acyclic diene metathesis polymerization or carried out simultaneously, and further self-assembled into supramolecular nanostructures with diverse morphologies.
A water-soluble conjugated polymer with azobenzol side chains based on “turn-on” effect for hypoxic cell imaging
Authors: Li Jie , Yuan Yan , Zeng Gaoshan , Li Xiang , Yang Zhen , Li Xiaozhen , Jiang Rongcui , Hu Wenbo , Sun Pengfei , Wang Qi , Lu Xiaomei , Fan Quli , Huang Wei
Published: October 2016

A water-soluble conjugated polymer (WSCP) with enzymatic cleavable linkage (azobenzene) side chains for hypoxia imaging.
A convergent approach to ring polymers with narrow molecular weight distributions through post dilution in ring expansion cationic polymerization
Authors: Kammiyada Hajime , Ouchi Makoto , Sawamoto Mitsuo
Published: October 2016

In this paper, we demonstrate a convergent approach to convert “fused” ring chains obtained via ring expansion cationic polymerization of vinyl ether with a hemiacetal ester (HAE)-based ring initiator (1) into “sing” ring ones of narrow MWDs.
A post-cyclotetramerization strategy towards novel binuclear phthalocyanine dimers
Authors: Wang Kang , Huang Chunhua , Pan Houhe , Kobayashi Nagao , Jiang Jianzhuang
Published: October 2016

A new and effective post-cyclotetramerization strategy was developed for the first time towards the synthesis and isolation of a new type of homo/heterodinuclear π-conjugated phthalocyanine dimer sharing one common pyrazine moiety.
Nanofiber-supported CuS nanoplatelets as high efficiency counter electrodes for quantum dot-based photoelectrochemical hydrogen production
Authors: Navarro-Pardo F. , Jin L. , Adhikari R. , Tong X. , Benetti D. , Basu K. , Vanka S. , Zhao H. G. , Mi Z. T. , Sun S. H. , Castano V. M. , Vomiero A. , Rosei F.
Published: October 2016

A hybrid counter electrode based on copper sulfide/polymer nanofibers was developed for efficient and stable photoelectrochemical hydrogen generation.
Ultrathin CNTs@FeOOH nanoflake core/shell networks as efficient electrocatalysts for the oxygen evolution reaction
Authors: Zhang Yongqi , Jia Guichong , Wang Huanwen , Ouyang Bo , Rawat Rajdeep Singh , Fan Hong Jin
Published: October 2016

An ultrathin layer of FeOOH was coated on CNT networksviasacrificial template-accelerated hydrolysis. The obtained FeOOH@CNTs/CC electrode exhibits an outstanding performance in the oxygen evolution reaction.
Simultaneously improving the mechanical properties and flame retardancy of polypropylene using functionalized carbon nanotubes by covalently wrapping flame retardants followed by linking polypropylene
Authors: Yang Hongfan , Ye Lin , Gong Jiang , Li Minggang , Jiang Zhiwei , Wen Xin , Chen Hao , Tian Nana , Tang Tao
Published: October 2016

The addition of functionalized CNTs by covalently wrapping IFR and linking PP chains simultaneously improves the mechanical properties and flame retardancy of PP.
Laser cooling of copper monofluoride: a theoretical study including spin–orbit coupling
Authors: Fu Mingkai , Cao Jianwei , Ma Haitao , Bian Wensheng
Published: October 2016

A laser cooling scheme is proposed for CuF by including the spin–orbit coupling effects, and based on our calculated radiative lifetimes and vibrational branching ratios.
Structural phase transition and spin reorientation of LaFeO3 films under epitaxial strain
Authors: Mao A. J. , Tian H. , Kuang X. Y. , Jia J. W. , Chai J. S.
Published: October 2016

Structural phase transition and spin reorientation of orthoferrites LaFeO3 epitaxially grown along the pseudocubic (001) direction are investigated based on first-principles calculation.
Chemical bond in FexTiSe2intercalation compounds: dramatic influence of Fe concentration
Authors: Shkvarin Alexey S. , Yarmoshenko Yury M. , Merentsov Alexander I. , Shkvarina Elena G. , Suslov Evgeny A. , Brezhestovsky Michael S. , Bushkova Olga V. , Titov Alexander N.
Published: October 2016

iThe changes in the electronic structure and nature of the chemical bonds due to the ordering of the intercalated atoms inside the van der Waals gap were observed for the first time.
Highly stable and blue-emitting copper nanocluster dispersion prepared by magnetron sputtering over liquid polymer matrix
Authors: Porta Matteo , Nguyen Mai Thanh , Ishida Yohei , Yonezawa Tetsu
Published: October 2016

For the first time, magnetron sputtering of copper onto liquid was investigated for the preparation of stable blue-fluorescent copper nanoclusters.
Charge-assisted intermolecular hydrogen bond formed in coamorphous system is important to relieve the pH-dependent solubility behavior of lurasidone hydrochloride
Authors: Qian Shuai , Li Zhen , Heng Weili , Liang Shujun , Ma Di , Gao Yuan , Zhang Jianjun , Wei Yuanfeng
Published: October 2016

In comparison to amorphous LH, coamorphous LH-REP without evidence of intermolecular hydrogen bond, exhibited greatly improved solubility with pH-dependent behavior, significantly enhanced dissolution rate and physical stability.
Demulsification of heavy oil-in-water emulsions by reduced graphene oxide nanosheets
Authors: Wang Huanjiang , Liu Juan , Xu Haiyan , Ma Zhanwei , Jia Weihong , Ren Sili
Published: October 2016

The purpose of this work is to investigate the relationship between the chemical structure of the GO materials and the demulsification performance.
Structure evolution of Prussian blue analogues to CoFe@C core–shell nanocomposites with good microwave absorbing performances
Authors: Zeng Xiaojun , Yang Bai , Zhu Lingyu , Yang Haozhe , Yu Ronghai
Published: October 2016

Novel uniform CoFe@C core–shell composite nanoparticles with good distribution have been fabricated through the combined self-assembly and controlled thermal decomposition of Co-based Prussian blue (PB) nanocubes..
Effect of surfactants on the swelling behaviors of thermosensitive hydrogels: applicability of the generalized Langmuir isotherm
Authors: Lee C. H. , Bae Y. C.
Published: October 2016

Herein, the surfactant effects on the thermosensitive swelling behaviors of nanometer-sized particle gels are investigated.
Highly sensitive pH dependent acetone sensor based on ultrananocrystalline diamond materials at room temperature
Authors: Kathiravan Deepa , Huang Bohr-Ran , Saravanan Adhimoorthy , Keiser Gerd , Yeh Chien-Jui , Leou Keh-Chyang , Lin I-Nan
Published: October 2016

Diamond-based materials often considered inappropriate for sensor device applications, however these robust materials exhibit unpredictable electrochemical sensing properties.
A room temperature hydrogen sulfide gas sensor based on electrospun polyaniline–polyethylene oxide nanofibers directly written on flexible substrates
Authors: Mousavi Saeb , Kang Kyungnam , Park Jaeho , Park Inkyu
Published: October 2016

Electrospun polyaniline–polyethylene oxide nanofibers are directly written on a flexible substrate and utilized for room temperature sensing of hydrogen sulfide.
An investigation of blended polymeric membranes and their gas separation performance
Authors: Farnam Marjan , Mukhtar Hilmi , Shariff Azmi Mohd
Published: October 2016

Novel blend glassy/rubbery polymeric membranes were produced, and, by adding 20% PVActo PES, good selectivity results were obtained.
The effects of milk fat globule membrane and its individual components on dough properties and bread quality
Authors: Tang Haishan , He Shenghua , Peng Fangshuai , Wang Rongchun , Li Qi , Ma Ying
Published: October 2016

The aim of this study was to investigate the effects of milk fat globule membrane (MFGM), milk fat globule membrane protein (MFGMP) and milk fat globule membrane lipid (MFGML) on dough properties and bread quality.
Highly reactive Al–Cr2O3 coating for electric-explosion applications
Authors: Zhang Daixiong , Xiang Qing , Li Xueming
Published: October 2016

Electrophoretic deposition is a promising general strategy to design electric-explosion device with nanoenergetic material coatings (e.g. Al–Cr2O3).
Selective ring opening of methylcyclopentane over surface-decorated Ir–Co bimetallic catalysts synthesized by galvanic replacement reaction
Authors: Wang Zhen , Zheng Aiguo , Zheng Renyang , Li Mingfeng , Li Huifeng , Xu Guangtong , Xia Guofu
Published: October 2016

We present a novel galvanic replacement to synthesize supported Ir–Co bimetallic catalysts, with most Ir atoms preferentially decorated onto the surface of Co instead of the SiO2support for the selective ring-opening of methylcyclopentane.
β-Cyclodextrin coated lithium vanadium phosphate as novel cathode material for lithium ion batteries
Authors: Chen Renjie , Lai Jingning , Li Yuejiao , Cao Meiling , Chen Shi , Wu Feng
Published: October 2016

As a new carbon source, β-cyclodextrin was used to synthesize a Li3V2(PO4)3/C cathode material for LIB via a rheological phase method. The sample showed high capacity, good rate performance and cycle stability, and low resistance.
Green synthesis of 1,4-benzodiazepines over La2O3 and La(OH)3 catalysts: possibility of Langmuir–Hinshelwood adsorption
Authors: Singh Archana , Palakollu Veerabhadraiah , Pandey Aman , Kanvah Sriram , Sharma Sudhanshu
Published: October 2016

Adsorption of all the reactants and order of addition play a key role in the synthesis of 1,4-diazepines depicting possibility of Langmuir–Hinshelwood mechanism.
Controllable synthesis of mesoporous carbon nanoparticles based on PAN-b-PMMA diblock copolymer micelles generated via RAFT polymerization as electrode materials for supercapacitors
Authors: Zhang Aitang , Li Aihua , Wang Yao , Liu Mengli , Ma Hongjing , Song Zhongqian , Liu Jingquan
Published: October 2016

PAN-b-PMMA micelles were synthesized via RAFT emulsion polymerization, followed by carbonization to form mesoporous carbon nanoparticles (MCNs). The as-prepared MCNs were exploited as electrode material for supercapacitors.
Enhanced dielectric and energy storage performance of surface treated gallium ferrite/polyvinylidene fluoride nanocomposites
Authors: Adak Biplab , Chinya Ipsita , Sen Shrabanee
Published: October 2016

The ceramic–polymer nanocomposites composed of gallium ferrite (GFO) nanoparticles and employing sodium dodecylsulphate (SDS) as surfactant and polyvinylidene fluoride (PVDF) as matrix have been fabricated by solvent casting followed by hot-press technique.
The nano-texturing of MgO microrods for antibacterial applications
Authors: Aničić N. , Vukomanović M. , Suvorov D.
Published: October 2016

The nano-texturing of MgO microrods strongly improved their bactericidity due to optimized bacteria/surface interactions.
Synthesis and characterization of novel solid–solid phase change materials with a polyurethaneurea copolymer structure for thermal energy storage
Authors: Chen Changzhong , Liu Wenmin , Wang Hongwei , Zhu Lanlan
Published: October 2016

The polyurethaneurea-based polymeric solid–solid phase change materials with different crosslinking density were firstly synthesized and characterization for thermal energy storage.
Decoration of GO with Fe spinel-Naf/DMAP: an electrochemical probe for sensing H2O2reduction
Authors: Singh Manorama , Bhardiya Smita R. , Kashyap Hemant , Verma Fooleswar , Rai Vijai K. , Tiwari I.
Published: October 2016

We herein report the preparation of graphene oxide decorated with Fe spinel (Fe3O4)-Naf/DMAP for an unprecedented and highly selective non-enzymatic electrochemical sensing of hydrogen peroxide.
Recycled LiCoO2in spent lithium-ion battery as an oxygen evolution electrocatalyst
Authors: Chen Ning , Qi Jing , Du Xuan , Wang Yi , Zhang Wei , Wang Yanyong , Lu Yanbing , Wang Shuangyin
Published: October 2016

Lithium cobalt oxide (LCO) is a common cathode material in lithium ion batteries (LIBs).
Cu2O/CuO@rGO heterostructure derived from metal–organic-frameworks as an advanced electrocatalyst for non-enzymatic electrochemical H2O2sensor
Authors: Wu Duoming , Xu Zhaodong , Zhang Ting , Shao Yubo , Xi Pinxian , Li Hua , Xu Cailing
Published: October 2016

A hybrid heterostructure comprising well-dispersed Cu2O/CuO particles and reduced graphene oxide (rGO) is synthesized by calcinating a mixture of MOFs-118 and GO in nitrogen atmosphere to improve the sensitivity and selectivity of H2O2sensors.
A galvanic replacement reaction to synthesise metal/ZnO heterostructured films on zinc substrates for enhanced photocatalytic performance
Authors: Wang Kai , Chen Zhangxian , Huang Mengqiu , Yang Zeheng , Zeng Chunyan , Wang Lei , Qiu Maoqin , Zhang Yingmeng , Zhang Weixin
Published: October 2016

A pine tree-like Cu/ZnO heterostructured film on Zn foil exhibits high photocatalytic performance for methyl orange under visible light irradiation.
DFT/TD-DFT calculations on the sensing mechanism of a dual response near-infrared fluorescent chemosensor for superoxide anion and hydrogen polysulfides: photoinduced electron transfer
Authors: Sun Xiao-Fei , Zhang Zhi-Xiang , Li Wei , Bai Fu-Quan , Wang Jian , Jia Ran , Kong Chui-Peng , Zhang Hong-Xing
Published: October 2016

Fluorescence quenching by the PET process in HCy-FN.
Lanthanide chelate-encapsulated polystyrene nanoparticles for rapid and quantitative immunochromatographic assay of procalcitonin
Authors: Liao Tao , Yuan Fang , Shi Chuan , He Chuan-Xin , Li Zigang
Published: October 2016

Procalcitonin (PCT) is a potentially specific early marker of bloodstream infection and sepsis.
Synthesis of quinolines through copper-catalyzed intermolecular cyclization reaction from anilines and terminal acetylene esters
Authors: Zheng Zhilei , Deng Guobo , Liang Yun
Published: October 2016

A simple and convenient copper-catalyzed intermolecular cyclization reaction for the synthesis of quinolines from anilines and terminal acetylene esters has been developed.
Variability of heavy metal content in soils of typical Tibetan grasslands
Authors: Liu Yu-Rong , He Zi-Yang , Yang Zi-Ming , Sun Guo-Xin , He Ji-Zheng
Published: October 2016

Relatively high contents of heavy metals were recently reported in the high-altitude Tibetan Plateau (TP) environment, but the source and distribution characteristics of heavy metals in grassland environments of the TP remain unclear.
Synthesis of push–pull porphyrin dyes with dimethylaminonaphthalene electron-donating groups and their application to dye-sensitized solar cells
Authors: Adineh Maryam , Tahay Pooya , Huang Wei-Kai , Wu Hui-Ping , Diau Eric Wei-Guang , Safari Nasser
Published: October 2016

Two new donor–π-bridge–acceptor zinc porphyrins with dimethylaminonaphthalene electron donating moieties, coded T1 and T2, were synthesized and used as sensitizers in dye sensitized solar cells (DSSCs).
The pressure-induced metallization of monoclinic vanadium dioxide
Authors: Zhang Huafang , Li Quanjun , Cheng Benyuan , Guan Zhou , Liu Ran , Liu Bo , Liu Zhenxian , Li Xiaodong , Cui Tian , Liu Bingbing
Published: October 2016

The structure transition sequence follow M1 → M'1 → X, the PIM in M′1 phase occurs at 43.2 GPa and mainly driven by electron-correlation.
Successful synthesis of blocked polyisocyanates, using easily cleavable phenols as blocking agents, and their deblocking and cure studies
Authors: Kalaimani S. , Ali B. Mohamad , Nasar A. Sultan
Published: October 2016

New phenol-blocked polyisocyanates, attractive for industrial use and organic facile synthesis involving protection–deprotection of isocyanates, were synthesized and studied in detail.
Hierarchically structured, well-dispersed Ti4+ cross-linked chitosan as an efficient and recyclable sponge-like adsorbent for anionic azo-dye removal
Authors: Gao Jie , Zhang Lingfan , Liu Xin , Zhang Wenqing
Published: October 2016

One novel of sponge-like Ti4+ cross-linked chitosan (SL-TiCs) was prepared. The SL-TiCs had multiply nano-layer twisted sheets and high content of Ti4+, which can provide plenty channels for mass transfer and active sites for dyes adsorption.
Enhanced coking tolerance of a MgO-modified Ni cermet anode for hydrocarbon fueled solid oxide fuel cells
Authors: Yang Qi , Chai Fengtao , Ma Chao , Sun Chunwen , Shi Siqi , Chen Liquan
Published: October 2016

A single cell with a 2.5 wt% MgO-modified Ni–SDC anode exhibits great long-term stability in humidified CH4.
High‐accuracy multi‐rate implementation of resonant integrator using FPGA
Authors: Ghoshal Anirban , John Vinod
Published: October 2016

Second‐order generalised integrator or resonant integrator (RI) has wide range of applications. Forward and backward Euler's approximation based two integrator realisation of RI is an easily implementable frequency adaptive method. However, it suffers from resonant frequency deviation due to discretisation. The discretisation methods that lead to accurate realisation of RI require online calculation or lookup table of trigonometric functions to accommodate frequency variation. In this study, multi‐rate computation‐based implementation of two integrator‐based RI has been proposed to minimise resonant frequency deviation. In this method, no additional logic elements are consumed to achieve accurate resonant frequency location. This along with down‐sampling leads to lesser phase lag of RI. The effect of quantisation on resonant frequency deviation has been analysed for proper choice of calculation time. It is also shown that appropriate choice of down‐sampling instants give a range of phase response characteristics around the nominal continuous time RI phase response. The accuracy of resonant frequency emulation has been experimentally verified by implementing a proportional–resonant controller as current controller.
Early Removal of Drainage Tube after Fast-Track Primary Total Knee Arthroplasty
Authors: Huang Qiang , Yao Huan , Xie Jinwei , Zhang Shaoyun , Xu Bin , Pei Fuxing
Published: October 2016

There is no consensus as to whether drainage tube should be used and how long it should remain in use after primary total knee arthroplasty (TKA). As fast-track (FT) program has been implemented in TKA, whether drainage tube could be removed early, and the ideal timing for removal after FT primary TKA has been a new topic. The purpose of this prospective cohort study was to evaluate the safety and feasibility of early removal of drainage tube when FT program was implemented in primary TKA. A total of 101 patients undergoing FT primary TKA were prospectively allocated into three groups. Patients in group A (31 patients) indwelled wound drainage tube for 6 hours after surgery while group B (34 patients) for 12 hours and group C (36 patients) for 18 hours. The knee circumference, resting and moving visual analogue score (VAS), hemoglobin (Hb), hematocrit, white blood count (WBC), erythrocyte sedimentation rate (ESR), C-reactive protein (CRP), interleukin-6 (IL-6), the volume of blood loss and drainage, and postoperative length of stay (LOS) among three groups were recorded and compared. There was no statistically significant difference in the volume of total and hidden blood loss among three groups (p > 0.05), but as the time of drainage prolonged, total volume of drainage and dominant blood loss increased gradually (p < 0.01). The knee circumference, the mean of resting and moving VAS, Hb, WBC, ESR, CRP, and IL-6 of three groups were similar preoperatively and on postoperative day 1 and 3 (p > 0.05), the decrease of Hb in the perioperative period and postoperative LOS as well. Early removal of wound drainage tube could drain the hematocele and reduce the risk of infection, and it doesn't increase the sense of pain, inflammatory reaction, limb swelling, and total blood loss. It's safe and feasible to remove the drainage tube within 6 to 12 hours after FT primary TKA.
Zero-Kelvin Compression Isotherms of the Elements 1 ≤ Z ≤ 92 to 100 GPa
Authors: Young David A. , Cynn Hyunchae , Söderlind Per , Landa Alexander
Published: October 2016

Most of the chemical elements have now been compressed close to or above 100 GPa (1 Mbar) pressure in diamond-anvil cells and the pressure–volume room-temperature isotherms have been measured. We collect these data and use simple lattice-dynamics models to reduce the isotherms to 0 K. We have extended the published work by making new diamond-anvil-cell measurements on Cr and Rh, and by conducting density-functional calculations on the elements Po, At, Rn, Fr, Ra, and Ac. The 0 K data are tabulated for all elements 1 ≤ Z ≤ 92 and 0 ≤ P ≤ 100 GPa. These data are useful for generating wide-range equation of state models and for studying the stability of chemical compounds at high pressure (“Megabar chemistry”). The tables presented here are intended to be reference thermodynamic tables for use in high-pressure research. Further experimental and theoretical work will be needed to extend the tables to higher pressure and to improve accuracy.
Communication: Understanding molecular representations in machine learning: The role of uniqueness and target similarity
Authors: Huang Bing , von Lilienfeld O. Anatole
Published: October 2016

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Inspired by the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and target similarity criteria. To systematically control target similarity, we simply rely on interatomic many body expansions, as implemented in universal force-fields, including Bonding, Angular (BA), and higher order terms. Addition of higher order contributions systematically increases similarity to the true potential energy and predictive accuracy of the resulting ML models. We report numerical evidence for the performance of BAML models trained on molecular properties pre-calculated at electron-correlated and density functional theory level of theory for thousands of small organic molecules. Properties studied include enthalpies and free energies of atomization, heat capacity, zero-point vibrational energies, dipole-moment, polarizability, HOMO/LUMO energies and gap, ionization potential, electron affinity, and electronic excitations. After training, BAML predicts energies or electronic properties of out-of-sample molecules with unprecedented accuracy and speed.
Counterion-induced swelling of ionic microgels
Authors: Denton Alan R. , Tang Qiyun
Published: October 2016

Ionic microgel particles, when dispersed in a solvent, swell to equilibrium sizes that are governed by a balance between electrostatic and elastic forces. Tuning of particle size by varying external stimuli, such as pH, salt concentration, and temperature, has relevance for drug delivery, microfluidics, and filtration. To model swelling of ionic microgels, we derive a statistical mechanical theorem, which proves exact within the cell model, for the electrostatic contribution to the osmotic pressure inside a permeable colloidal macroion. Applying the theorem, we demonstrate how the distribution of counterions within an ionic microgel determines the internal osmotic pressure. By combining the electrostatic pressure, which we compute via both Poisson-Boltzmann theory and molecular dynamics simulation, with the elastic pressure, modeled via the Flory-Rehner theory of swollen polymer networks, we show how deswelling of ionic microgels with increasing concentration of particles can result from a redistribution of counterions that reduces electrostatic pressure. A linearized approximation for the electrostatic pressure, which proves remarkably accurate, provides physical insight and greatly eases numerical calculations for practical applications. Comparing with experiments, we explain why soft particles in deionized suspensions deswell upon increasing concentration and why this effect may be suppressed at higher ionic strength. The failure of the uniform ideal-gas approximation to adequately account for counterion-induced deswelling below close packing of microgels is attributed to neglect of spatial variation of the counterion density profile and the electrostatic pressure of incompletely neutralized macroions.
Energy distribution in shallow water ship wakes from a spectral analysis of the wave field
Authors: Caplier Clément , Rousseaux Germain , Calluaud Damien , David Laurent
Published: October 2016

This work presents an experimental study of the effects of finite water depth on the waves generated by a ship in a towing tank. The wakes of two hull forms representative of maritime and river ships are measured for both deep water and shallow water configurations and for several Froude numbers. The free surface deformations are measured with an optical stereo-correlation measurement method to access a full and detailed reconstruction of the wave fields. The spatial resolution of the reconstructed wakes allows us to perform a spectral analysis of the waves generated by the ships and to decompose them into a near-field hydrodynamic response and a far-field undulatory component. First, the spectral analysis method is presented and the effects of finite water depth on a theoretical point of view are studied. The analysis of subcritical, trans-critical, and supercritical ship wakes in both real space and spectral space highlights the effects of the finite water depth, of the ship speed, and of the hull shape on the energy distribution in the ship wakes through these different regimes.
On invariant analysis of some time fractional nonlinear systems of partial differential equations. I
Authors: Singla Komal , Gupta R. K.
Published: October 2016

An investigation of Lie point symmetries for systems of time fractional partial differential equations including Ito system, coupled Burgers equations, coupled Korteweg de Vries equations, Hirota-Satsuma coupled KdV equations, and coupled nonlinear Hirota equations has been done. Using the obtained symmetries, each one of the systems is reduced to the nonlinear system of fractional ordinary differential equations involving Erdélyi-Kober fractional differential operator depending on a parameter α.
Resilience of thermal conductance in defected graphene, silicene, and boron nitride nanoribbons
Authors: Wirth Luke J. , Osborn Tim H. , Farajian Amir A.
Published: October 2016

Nanomaterials hold great promise for applications in thermal management and thermoelectric power generation. Defects are important as they can be either inevitably present during fabrication or intentionally introduced to engineer properties. Here, we investigate how thermal conductance responds to edge defects in narrow graphene, silicene, and boron nitride nanoribbons (NRs), from first principles using non-equilibrium Green's function method. Geometric distortions, phonon conductance coefficients, and local densities of states are analyzed. Hydrogen absences produce similar reductions in conductance in planar graphene and boron nitride NRs with larger reductions in buckled silicene NRs. Large atom vacancies affect all systems similarly. Emerging flexible and stiff scattering centers, depending on bond strengths, are shown to cause thermal conductance reduction. This knowledge suggests that inferences on unknown thermal properties of novel defected materials can be made based on understanding how thermal transport behaves in their analogues and how bond characteristics differ between the systems.
Surface reactivity enhancement by O2 dissociation on a single-layer MgO film deposited on metal substrate
Authors: Li Cequn , Fan Jing , Xu Bin , Xu Hu
Published: October 2016

Improving reactivity on an insulating surface is crucial due to its important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer MgO(100) film deposited on a metal substrate. The adsorption configurations, reaction pathways, molecular dynamics simulations, and electronic properties are reported. We reveal that O2 can completely dissociate on the surface, which is in sharp contrast to that on MgO(100) films thicker than one monolayer. The dissociated O2 tends to penetrate into the interfacial region, behaving like a switch to trigger subsequent chemical reactions. As an example, the interplay between water and the interfacial oxygen results in the formation of hydroxyl radicals. This study paves an avenue to accomplish the desired surface catalytic reactions, especially those involving oxygen.
Confinement effects on micellar systems with a hydrogen-bonding solvent
Authors: Heinzelmann G. , Figueiredo W.
Published: October 2016

Space confinement greatly influences the properties of liquids, such as their viscosity and capillary critical point. For aqueous solutions of amphiphiles, this effect is extended to the mobility and micellization properties of these molecules, changing important characteristics of micellar solutions such as the critical micelle concentration (CMC). In the present work, we use a lattice Monte Carlo model, which allows for orientational freedom and hydrogen-bond formation for the water molecules, to investigate confinement effects on a solution of surfactants limited by two parallel walls perpendicular to one of the Cartesian axes. This configuration aims to reproduce a small pore, and walls with a hydrophilic or hydrophobic character are studied. We find that, for hydrophilic walls, there is an increase in the value of the CMC for small pores, caused by space confinement effects and also by the interactions of the amphiphile polar heads with the walls. Micelles are able to adhere to the walls as a whole, and their shape shows little change compared to micelles in the bulk solution. Hydrophobic walls show a more dramatic effect on the properties of the solution, arising mainly from the strong adsorption of the amphiphile tails on the walls, driven by the hydrophobic effect. The process of adsorption of amphiphiles with increasing concentration shows a behavior very similar to the one observed in experiments and simulations of such systems. Micelles adsorbed to the hydrophobic walls also show significant changes in their moments of inertia compared to the bulk ones, which is attributed to the formation of half-micelles that have their tails attached to the walls and the polar heads facing the solution. We extend our analysis to the change in the hydrogen-bonding properties of the solvent caused by the confinement, and how that is directly related to the number of free amphiphiles in our system for different pore sizes. Finally, we test different surfactant sizes and how they affect the micellar shape for different concentrations.
Measuring 10-20 T magnetic fields in single wire explosions using Zeeman splitting
Authors: Banasek J. T. , Engelbrecht J. T. , Pikuz S. A. , Shelkovenko T. A. , Hammer D. A.
Published: October 2016

We have shown that the Zeeman splitting of the sodium (Na) D-lines at 5890 Å and 5896 Å can be used to measure the magnetic field produced by the current flowing in an exploding wire prior to wire explosion. After wire explosion, the lines in question are either not visible in the strong continuum from the exploding wire plasma, or too broad to measure the magnetic field by methods discussed in this paper. We have determined magnetic fields in the range 10-20 T, which lies between the small field and Paschen-Back regimes for the Na D-lines, over a period of about 70 ns on a 10 kA peak current machine. The Na source is evaporated drops of water with a 0.171 M NaCl solution deposited on the wire. The Na desorbs from the wire as it heats up, and the excited vapor atoms are seen in emission lines. The measured magnetic field, determined by the Zeeman splitting of these emission lines, estimates the average radial location of the emitting Na vapor as a function of time under the assumption the current flows only in the wire during the time of the measurement.
Impact of oxygen stoichiometry on electroforming and multiple switching modes in TiN/TaOx/Pt based ReRAM
Authors: Sharath S. U. , Joseph M. J. , Vogel S. , Hildebrandt E. , Komissinskiy P. , Kurian J. , Schroeder T. , Alff L.
Published: October 2016

We have investigated the material and electrical properties of tantalum oxide thin films (TaOx) with engineered oxygen contents grown by RF-plasma assisted molecular beam epitaxy. The optical bandgap and the density of the TaOx films change consistently with oxygen contents in the range of 3.63 to 4.66 eV and 12.4 to 9.0 g/cm3, respectively. When exposed to atmosphere, an oxidized Ta2O5-y surface layer forms with a maximal thickness of 1.2 nm depending on the initial oxygen deficiency of the film. X-ray photoelectron spectroscopy studies show that multiple sub-stoichiometric compositions occur in oxygen deficient TaOx thin films, where all valence states of Ta including metallic Ta are possible. Devices of the form Pt/Ta2O5-y/TaOx/TiN exhibit highly tunable forming voltages of 10.5 V to 1.5 V with decreasing oxygen contents in TaOx. While a stable bipolar resistive switching (BRS) occurs in all devices irrespective of oxygen content, unipolar switching was found to coexist with BRS only at higher oxygen contents, which transforms to a threshold switching behaviour in the devices grown under highest oxidation.