bluuebunny/crossref_metadata_2025 huggingface dataset:
Charge-transport anisotropy in black phosphorus: critical dependence on the number of layers
Authors: Banerjee Swastika , Pati Swapan K.
Published: May 2016

Tri-layer black phosphorus exhibits unique carrier-transport features. Two descriptors have been proposed to analyze the scattering process of electrons and holes and their recombination as well as relaxation dynamics in black phosphorus. This approach is general enough to be applied for the assessment of transport-anisotropy in any 2D (or quasi-2D) materials as well as the critical dependence on the number of layers.
Unified reaction pathways for the prebiotic formation of RNA and DNA nucleobases
Authors: Jeilani Yassin Aweis , Williams Phoenix N. , Walton Sofia , Nguyen Minh Tho
Published: May 2016

The reaction pathways for the prebiotic formation of nucleobases are complex and lead to the formation of a mixture of products.
A pseudo-icosahedral cage {Gd12} based on aminomethylphosphonate
Authors: Zhang Ze-Min , Zangana Karzan H. , Kostopoulos Andreas K. , Tong Ming-Liang , Winpenny Richard E. P.
Published: May 2016

Reaction of (aminomethyl)phosphonic acid (ampH2) with a mixture of gadolinium and cobalt pivalates under solvothermal conditions, led to a pseudo-icosahedral cage {Gd12}, which shows a large magnetocaloric effect (MCE).
Coordination chemistry of a calix[4]arene-based NHC ligand: dinuclear complexes and comparison to IiPr2Me2
Authors: Patchett Ruth , Chaplin Adrian B.
Published: May 2016

The preparation and coordination chemistry of 5,17-bis(3-methyl-1-imidazol-2-ylidene)-25,26,27,28-tetrapropoxycalix[4]arene with rhodium(i) dimers [Rh(COD)Cl]2and [Rh(CO)2Cl]2has been explored.
Enantiopure and racemic radical-cation salts of B(malate)2− anions with BEDT-TTF
Authors: Lopez Jordan R. , Martin Lee , Wallis John D. , Akutsu Hiroki , Nakazawa Yasuhiro , Yamada Jun-ichi , Kadoya Tomofumi , Coles Simon J. , Wilson Claire
Published: May 2016

We have synthesized the first examples of radical-cation salts of BEDT-TTF with chiral borate anions, [B(malate)2]−, prepared from either enantiopure or racemic bidentate malate ligands.
First heterometallic GaIII–DyIII single-molecule magnets: implication of GaIII in extracting Fe–Dy interaction
Authors: Chen Sihuai , Mereacre Valeriu , Anson Christopher E. , Powell Annie K.
Published: May 2016

First heterometallic GaIII–DyIII single-molecule magnets have been synthesized and the role of the GaIII in extracting FeIII–DyIII interaction has been assessed.
Riparian shading controls instream spring phytoplankton and benthic algal growth
Authors: Halliday S. J. , Skeffington R. A. , Wade A. J. , Bowes M. J. , Read D. S. , Jarvie H. P. , Loewenthal M.
Published: May 2016

High-frequency monitoring shows the importance of riparian shading in controlling benthic algal growth and stream metabolism in a small river.
In situ speciation of dissolved inorganic antimony in surface waters and sediment porewaters: development of a thiol-based diffusive gradients in thin films technique for SbIII
Authors: Bennett William W. , Arsic Maja , Welsh David T. , Teasdale Peter R.
Published: May 2016

A new in situ sampling method enables the selective measurement of Sb(iii) in surface waters and sediment porewaters.
Dissipative dynamics at conical intersections: simulations with the hierarchy equations of motion method
Authors: Chen Lipeng , Gelin Maxim F. , Chernyak Vladimir Y. , Domcke Wolfgang , Zhao Yang
Published: May 2016

The effect of a dissipative environment on the ultrafast nonadiabatic dynamics at conical intersections is analyzed for a two-state two-mode model chosen to represent the S2(ππ*)–S1(nπ*) conical intersection in pyrazine (the system) which is bilinearly coupled to infinitely many harmonic oscillators in thermal equilibrium (the bath). The system–bath coupling is modeled by the Drude spectral function. The equation of motion for the reduced density matrix of the system is solved numerically exactly with the hierarchy equation of motion method using graphics-processor-unit (GPU) technology. The simulations are valid for arbitrary strength of the system–bath coupling and arbitrary bath memory relaxation time. The present computational studies overcome the limitations of weak system–bath coupling and short memory relaxation time inherent in previous simulations based on multi-level Redfield theory [A. Kühl and W. Domcke, J. Chem. Phys. 2002, 116, 263]. Time evolutions of electronic state populations and time-dependent reduced probability densities of the coupling and tuning modes of the conical intersection have been obtained. It is found that even weak coupling to the bath effectively suppresses the irregular fluctuations of the electronic populations of the isolated two-mode conical intersection. While the population of the upper adiabatic electronic state (S2) is very efficiently quenched by the system–bath coupling, the population of the diabatic ππ* electronic state exhibits long-lived oscillations driven by coherent motion of the tuning mode. Counterintuitively, the coupling to the bath can lead to an enhanced lifetime of the coherence of the tuning mode as a result of effective damping of the highly excited coupling mode, which reduces the strong mode–mode coupling inherent to the conical intersection. The present results extend previous studies of the dissipative dynamics at conical intersections to the nonperturbative regime of system–bath coupling. They pave the way for future first-principles simulations of femtosecond time-resolved four-wave-mixing spectra of chromophores in condensed phases which are nonperturbative in the system dynamics, the system–bath coupling as well as the field-matter coupling.
High-bandwidth detection of short DNA in nanopipettes
Authors: Fraccari Raquel L. , Carminati Marco , Piantanida Giacomo , Leontidou Tina , Ferrari Giorgio , Albrecht Tim
Published: May 2016

Glass or quartz nanopipettes have found increasing use as tools for studying the biophysical properties of DNA and proteins, and as sensor devices. The ease of fabrication, favourable wetting properties and low capacitance are some of the inherent advantages, for example compared to more conventional, silicon-based nanopore chips. Recently, we have demonstrated high-bandwidth detection of double-stranded (ds) DNA with microsecond time resolution in nanopipettes, using custom-designed electronics. The electronics design has now been refined to include more sophisticated control features, such as integrated bias reversal and other features. Here, we exploit these capabilities and probe the translocation of short dsDNA in the 100 bp range, in different electrolytes. Single-stranded (ss) DNA of similar length are in use as capture probes, so label-free detection of their ds counterparts could therefore be of relevance in disease diagnostics.
Quantification of acidic compounds in complex biomass-derived streams
Authors: Karp Eric M. , Nimlos Claire T. , Deutch Steve , Salvachúa Davinia , Cywar Robin M. , Beckham Gregg T.
Published: May 2016

A robust sample workup protocol is described that allows quantification of acidic components in complex biomass-derived process streams. This protocol is shown to have application in the field of lignin conversion.
Droplet immobilization within a polymeric organogel improves lipid bilayer durability and portability
Authors: Venkatesan Guru A. , Sarles Stephen A.
Published: May 2016

Droplet immobilization within polymeric organogel encapsulation significantly improves lipid bilayer durability and portability while retaining necessary membrane structure and fluidity.
A clickable glutathione approach for identification of protein glutathionylation in response to glucose metabolism
Authors: Samarasinghe Kusal T. G. , Munkanatta Godage Dhanushka N. P. , Zhou Yani , Ndombera Fidelis T. , Weerapana Eranthie , Ahn Young-Hoon
Published: May 2016

Clickable glutathione was used for analyzing the reversible change of protein glutathionylation in response to glucose metabolism and mitochondrial ROS.
Topology of metallacalix[4]arenes with uracil and cytosine ligands: favorable and unfavorable assemblies
Authors: Vellé Alba , Cebollada Andrea , Lippert Bernhard , Sanz Miguel Pablo J.
Published: May 2016

A single isomer of many topologically possible ones! The experimentally isolated metallacalix[4]arenes based on pyrimidine nucleobases are the energetically more favorable.
Quantification of the push–pull effect in 2-alkylidene-4-oxothiazolidines by using NMR spectral data and barriers to rotation around the CC bond
Authors: Rašović Aleksandar , Blagojević Vladimir , Baranac-Stojanović Marija , Kleinpeter Erich , Marković Rade , Minić Dragica M.
Published: May 2016

The rotational barriers around the CC bond are efficient parameters to quantify the strength of the push–pull effect in 2-alkylidene-4-oxothiazolidines.
DNA structure-specific sensitization of a metalloporphyrin leads to an efficient in vitro quadruplex detection molecular tool
Authors: Diabate Pape Diaba , Laguerre Aurélien , Pirrotta Marc , Desbois Nicolas , Boudon Julien , Gros Claude P. , Monchaud David
Published: May 2016

The palladated porphyrin Pd·TEGPy is an efficient turn-on, quadruplex-selective fluorophore thanks to peculiar supramolecular and electronic properties that results in a unique DNA structure-specific sensitization mechanism.
Synthesis, structural and electrochemical properties of sodium nickel phosphate for energy storage devices
Authors: Minakshi Manickam , Mitchell David , Jones Rob , Alenazey Feraih , Watcharatharapong Teeraphat , Chakraborty Sudip , Ahuja Rajeev
Published: May 2016

Electrochemical energy production and storage at large scale and low cost, is a critical bottleneck in renewable energy systems.
Gold-catalyzed Hosomi–Sakurai type reaction for the total synthesis of herboxidiene
Authors: Thirupathi Barla , Mohapatra Debendra K.
Published: May 2016

The total synthesis of herboxidiene has been accomplished in the 22 longest linear sequences, starting from commercially available 2-butyne-1,4-diol following Jørgensen's asymmetric epoxidation, gold-catalyzed stereoselective allylation of lactols, Evans alkylation, Stille coupling, vanadyl-oxo epoxidation as key steps.
Efficient synthesis of longer Aβ peptides via removable backbone modification
Authors: Zuo Chao , Tang Shan , Si Yan-Yan , Wang Zhipeng A. , Tian Chang-Lin , Zheng Ji-Shen
Published: May 2016

This paper describes a new method for the efficient chemical synthesis of longer Aβ peptides with the combination of the RBM strategy and native chemical ligation.
Overproduction and identification of butyrolactones SCB1–8 in the antibiotic production superhost Streptomyces M1152
Authors: Sidda John D. , Poon Vincent , Song Lijiang , Wang Weishan , Yang Keqian , Corre Christophe
Published: May 2016

Constitutive production of known and novel butyrolactones SCB1–8 by the bacterial strain Streptomyces coelicolor M1152 is reported.
Synthesis of sp3-rich scaffolds for molecular libraries through complexity-generating cascade reactions
Authors: Flagstad T. , Min G. , Bonnet K. , Morgentin R. , Roche D. , Clausen M. H. , Nielsen T. E.
Published: May 2016

An efficient strategy for the synthesis of complex small molecules from simple building blocks is presented.
Core–shell structured nanocomposites Ag@CeO2 as catalysts for hydrogenation of 4-nitrophenol and 2-nitroaniline
Authors: Shi Yao , Zhang Xiaoliang , Zhu Yongmei , Tan Hongliang , Chen Xiangshu , Lu Zhang-Hui
Published: May 2016

A combination of the redox reaction and reverse micelle technique was used for synthesis of core–shell Ag@CeO2 nanocomposites, which shows superior catalytic activity and durability for the hydrogenation of 4-NP and 2-NA with NaBH4, respectively.
Effect of microwave radiation on the activity of catalase. decomposition of hydrogen peroxide under microwave and conventional heating
Authors: Horikoshi Satoshi , Nakamura Kota , Kawaguchi Mari , Kondo Jiro , Serpone Nick
Published: May 2016

The effect of microwave heating on the activity of a well-known enzyme (catalase) was elucidated by examining the catalase-assisted decomposition of hydrogen peroxide at various heating times (0 to 12 min).
Construction of Ag-doped Zn–In–S quantum dots toward white LEDs and 3D luminescent patterning
Authors: Zhang Qiu-Hong , Tian Yu , Wang Cai-Feng , Chen Su
Published: May 2016

The synthesis of green photoluminescent Ag-doped Zn–In–S quantum dots and their applications in patterning and white LEDs are reported.
Facile synthesis of gold–platinum dendritic nanostructures with enhanced electrocatalytic performance for the methanol oxidation reaction
Authors: Zhang Yehui , Lu Chenchen , Zhao Guili , Wang Zhenghua
Published: May 2016

Gold–platinum dendritic nanoparticles prepared through a surfactant-free wet-chemical route exhibited good catalytic performance for the methanol oxidation reaction.
Investigation of the thermal decomposition and stability of energetic 1,2,4-triazole derivatives using a UV laser based pulsed photoacoustic technique
Authors: Rao K. S. , Chaudhary A. K.
Published: May 2016

The paper reports PA fingerprint spectra, thermal stability and efficiency as rocket fuel for nitro rich energetic materials labeled as p-Me-DNPT, p-OMe-DNPT and p-NH2-DNPT using UV 266 nm based pulsed photoacoustic pyrolysis technique between 30–350 °C range.
A robust process for lipase-mediated biodiesel production from microalgae lipid
Authors: Chen Johnny Zhu , Wang Songmei , Zhou Baiyang , Dai Lingmei , Liu Dehua , Du Wei
Published: May 2016

Combination of two lipases for biodiesel production from microalgae lipid.
BODIPY decorated dendrimeric cyclotriphosphazene photosensitizers: synthesis and efficient singlet oxygen generators
Authors: Eçik Esra Tanrıverdi , Şenkuytu Elif , Cebesoy Zeynep , Çiftçi Gönül Yenilmez
Published: May 2016

BODIPY decorated dendrimeric cyclotriphosphazenes were synthesized. The singlet oxygen generation capabilities of them were evaluated. They are proposed as potential photosensitizers that can be used as efficient singlet oxygen generators.
A capsule-type gelled polymer electrolyte for rechargeable lithium batteries
Authors: Li Wenjun , Li Zhaohui , Yang Chenlu , Xiao Qizhen , Lei Gangtie , Ding Yanhuai
Published: May 2016

A capsule-type gelled polymer electrolyte (CGPE) was prepared by integrating trilayer PVDF/L-PMMA/PVDF fibrous membrane with CL-PMMA.
Self-assembled structural transition inl-Arg/H-AOT mixtures driven by double hydrogen bonding
Authors: Li Xiaoyang , Hu Yuanyuan , Xu Wenlong , Li Guihua , Song Aixin , Hao Jingcheng
Published: May 2016

The addition of H-AOT tol-Arg solution leads to the transition of the self-assembled structures, which is driven by the synergistic effect of the double hydrogen bonding, electrostatic interaction and hydrophobic effect.
Supercapacitive performance of electrochemically doped TiO2 nanotube arrays decorated with Cu2O nanoparticles
Authors: Qin Yongqiang , Zhang Jianfang , Wang Yan , Shu Xia , Yu Cuiping , Cui Jiewu , Zheng Hongmei , Zhang Yong , Wu Yucheng
Published: May 2016

Highly ordered TiO2 nanotube arrays (TNAs) with enhanced electronic conductivity treated by introducing oxygen vacancies have been considered to be a promising electrode material for supercapacitors.
Synthesis and reactivity of a terminal uranium(iv) sulfide supported by siloxide ligands
Authors: Andrez Julie , Pécaut Jacques , Scopelliti Rosario , Kefalidis Christos E. , Maron Laurent , Rosenzweig Michael W. , Meyer Karsten , Mazzanti Marinella
Published: May 2016

The S-transfer reaction from Ph3PS to the tetrasiloxide U(iii) complex [U(OSi(OtBu)3)4K] affords a stable U(iv) triply bonded terminal sulfide that can be protonated to yield a U(iv) doubly bonded terminal hydrosulfide.
Understanding the onset of oscillatory swimming in microchannels
Authors: de Graaf Joost , Mathijssen Arnold J. T. M. , Fabritius Marc , Menke Henri , Holm Christian , Shendruk Tyler N.
Published: May 2016

Hydrodynamic interactions beyond the principal dipole are crucial to understand the formation of the oscillatory trajectories of microswimmers under confinement.
Layered Sb2Te3 and its nanocomposite: a new and outstanding electrode material for superior rechargeable Li-ion batteries
Authors: Nam Ki-Hun , Park Cheol-Min
Published: May 2016

Here, we report, for the first time, the preparation of Sb2Te3 and the Sb2Te3/C nanocomposite by a simple solid-state synthetic route and their application as Li-ion battery anode materials.
Perylenediimides as non-fullerene acceptors in bulk-heterojunction solar cells (BHJSCs)
Authors: Fernández-Lázaro Fernando , Zink-Lorre Nathalie , Sastre-Santos Ángela
Published: May 2016

Perylenediimides are ideal candidates for the substitution of fullerene derivatives as electron acceptors in bulk heterojunction organic solar cells due to their extremely intense light absorbance, high electron mobility and excellent photochemical stability.
Hollow porous nanoparticles with Pt skin on a Ag–Pt alloy structure as a highly active electrocatalyst for the oxygen reduction reaction
Authors: Fu Tao , Fang Jun , Wang Chunsheng , Zhao Jinbao
Published: May 2016

Novel hollow porous Ag–Pt bimetallic nanoparticles with better ORR catalytic performance than commercial Pt/C and Ag@Pt nanoparticles.
Excellent low temperature performance for total benzene oxidation over mesoporous CoMnAl composited oxides from hydrotalcites
Authors: Mo Shengpeng , Li Shuangde , Li Wenhui , Li Jiaqi , Chen Jiayuan , Chen Yunfa
Published: May 2016

The synergistic effect between cobalt and manganese over mesoporous CoMnAl mixed metal oxides catalysts is critical to the catalytic reaction due to a redox mechanism: Co3+–Mn3+ ↔ Co2+–Mn4+.
Facile low-temperature synthesis of hematite quantum dots anchored on a three-dimensional ultra-porous graphene-like framework as advanced anode materials for asymmetric supercapacitors
Authors: Li Yunyong , Zhang Haiyan , Wang Shanxing , Lin Yingxin , Chen Yiming , Shi Zhicong , Li Na , Wang Wenguang , Guo Zaiping
Published: May 2016

Hematite quantum dots anchored on a 3D ultraporous graphene-like framework as anode materials showed superior electrochemical performance for asymmetric supercapacitors.
Decoupling dual-stimuli responses in patterned lamellar hydrogels as photonic sensors
Authors: Yue Youfeng , Li Xufeng , Kurokawa Takayuki , Anamul Haque Md. , Gong Jian Ping
Published: May 2016

Patterned photonic hydrogels showing stimuli responses to stress/pH were developed to decouple the stimuli with the ease of a visible readout.
UCNPs@gelatin–ZnPc nanocomposite: synthesis, imaging and anticancer properties
Authors: Xu Jiating , Lv Ruichan , Du Shaokang , Gai Shili , He Fei , Yang Dan , Yang Piaoping
Published: May 2016

The core–shell structured NaGdF4:Yb,Er,Mn@NaGdF4:Yb@gelatin–ZnPc platform exhibits excellent anti-tumor efficiency due to an enhanced red emission induced improved photodynamic effect.
Protein-aided formation of triangular silver nanoprisms with enhanced SERS performance
Authors: Geng Xi , Leng Weinan , Carter Nathan A. , Vikesland Peter J. , Grove Tijana Z.
Published: May 2016

A bio-enabled strategy for the growth of well-defined silver nanoprisms with tunable plasmonic absorption and enhanced SERS performance.
Correction: Tunable self-assembly of Irinotecan-fatty acid prodrugs with increased cytotoxicity to cancer cells
Authors: Zhang Chunqiu , Jin Shubin , Xue Xiangdong , Zhang Tingbin , Jiang Yonggang , Wang Paul C. , Liang Xing-Jie
Published: May 2016

Correction for ‘Tunable self-assembly of Irinotecan-fatty acid prodrugs with increased cytotoxicity to cancer cells’ by Chunqiu Zhang et al., J. Mater. Chem. B, 2016, DOI: 10.1039/c6tb00612d.
A highly selective and sensitive reusable colorimetric sensor for Ag+ based on thiadiazole-functionalized polyacrylonitrile fiber
Authors: Gao Runjiao , Xu Gang , Zheng Lishuo , Xie Yujia , Tao Minli , Zhang Wenqin
Published: May 2016

DPTD-PANPF exhibits excellent chelating selectivity and sensitivity towards Ag+ with a remarkable visual color change from yellow to red-brown.
1,8-Naphthalimide-based nonfullerene acceptors for wide optical band gap polymer solar cells with an ultrathin active layer thickness of 35 nm
Authors: Zhang Jicheng , Xiao Hongmei , Zhang Xuejuan , Wu Yang , Li Guangwu , Li Cuihong , Chen Xuebo , Ma Wei , Bo Zhishan
Published: May 2016

To reduce energy loss, planar acceptors with high LUMO levels were synthesized for wide-band-gap-polymer solar cells. A PCE of 4.05% was obtained with an active layer thickness of 35 nm and a transmittance of 76.1%.
Inhibitory effect of endostatin gene therapy combined with phosphorus-32 colloid on tumour growth in Wistar rats
Authors: Gao Huiqi , Zhu Jing , Li Yong , Fu Peng , Shen Baozhong
Published: May 2016

Eighty healthy male Wistar rats, aged 5 weeks, weighing 100–120 g, were utilized for establishing tumour-bearing models by immediate Walker-256 cancerous ascites injection and randomly divided to four groups (n=20) treated with 0.2 ml solution containing saline, 32P-colloid (0.3 mCi), endostatin gene (20 μg), endostatin gene combined with colloid 32P. The effect of endostatin combined with a small dose of 32P-colloidal on tumour growth in vivo was evaluated and the potential mechanism underlying the combined therapy was explored. We found that 32P-colloid combined with endostatin exhibited higher inhibitory effect upon tumour growth compared with application of 32P-colloid or endostatin alone, although three therapies all significantly inhibited tumour growth compared with saline control group. The higher inhibitory effect of 32P-colloid combined with endostatin upon tumour growth might be attributed to a synergistic effect of inhibiting angiogenesis by endostatin and inducing apoptosis by 32P-colloid, as demonstrated by microvessel density (MVD) and apoptotic index (AI) measurement. Combined therapy of 32P-colloid and endostatin probably serves as a novel and efficacious therapy of tumour growth.
Vehicle routing in urban areas based on the Oil Consumption Weight ‐Dijkstra algorithm
Authors: Zhang Jin‐dong , Feng Yu‐jie , Shi Fei‐fei , Wang Gang , Ma Bin , Li Rui‐sheng , Jia Xiao‐yan
Published: May 2016

In this study, the authors refine a route‐planning algorithm, in order to improve the route planning strategy in urban areas under traffic congestion. Considering the Oil Consumption Weight (OCW) and route planning methods, they propose an OCW‐Dijkstra algorithm. In the algorithm, the parameters concerning the vehicle and driving environment, such as distance, speed, driving time, idling time, travel flow, driving oil consumption and idling oil consumption, are used for producing the OCW with weighted calculation in each section of the journey. In the execution of the algorithm, an adjacency matrix of the OCW is first generated by loading segment description, regional routing and the point information in an urban map. After the initial point and the destination point are selected, the optimal route is planned and generated automatically. In addition, the algorithm has self‐learning methods, which can update the parameters and the OCW in real time. From the results of simulating experiments and the comparison with exhaustive algorithm, they find that the OCW‐Dijkstra algorithm performs more effectively and robustly, which consequently saves driving time, as well as decreases oil consumption.
What Can Determine the Length of an Open Nonendoscopic Thyroidectomy Incision?
Authors: Vasan Nilesh , Collins Benjamin
Published: May 2016

Objectives Surgeons are now utilizing small incisions when performing thyroidectomy. This study evaluated the association between patient weight, nodule size, and maximum thyroid diameter and the length of an open thyroidectomy incision.

Study Design Retrospective analysis of 32 consecutive patients.

Subjects and Methods Patient demographics, clinical exam, ultrasound findings, operative findings, and pathology were recorded.

Results Of the 32 patients (81% women), 27 underwent a hemithyroidectomy. The mean patient weight was 194 lbs. The mean clinical nodule diameter was 3.46 cm, and the mean maximum thyroid diameter was 5.91 cm. The mean incision size was 5.13 cm. Independently, patient weight, maximum thyroid diameter, and maximum nodule diameter were shown in regression models to be statistically significant predictors of incision size. In stepwise regression analysis that included all three listed variables, maximum thyroid diameter was the most significant predictor of incision size (p < 0.0001).

Conclusions Surgeons may determine the length of the incision using clinical and radiologic parameters, but most probably use their subconscious clinical judgment and the challenge of utilizing a very small incision for this operation. This study has shown that maximum thyroid diameter is the most significant determinant for the incision but that nodule size and patient weight are also significant factors. This study is evidence-based medicine level III.
Ensuring science is useful, usable and used in global disaster risk reduction and sustainable development: a view through the Sendai framework lens
Authors: Aitsi-Selmi Amina , Blanchard Kevin , Murray Virginia
Published: May 2016

The recently adopted United Nations’ Sendai Framework on Disaster Risk Reduction 2015–2030 has a much greater emphasis on science compared with other global policy frameworks. It builds on the idea that science and evidence are essential for effective policy-making to improve lives, livelihoods and health. It was the first UN landmark agreement of the year 2015, the other two being the Sustainable Development Goals (agreed September 2015) and the Climate Change Agreements (agreed December 2015). This article explores key synergies across these agreements that are articulated in the Sendai Framework to support joint policy-making. The article outlines the opportunities and challenges for scientific research and its translation into policy and practice; proposes scientific activities for developing Disaster Risk Reduction science, and makes suggestions for how to take these forward into the 2015–2030 period. This article is published as part of a thematic collection dedicated to scientific advice to governments.
Competition and extinction explain the evolution of diversity in American automobiles
Authors: Gjesfjeld Erik , Chang Jonathan , Silvestro Daniele , Kelty Christopher , Alfaro Michael
Published: May 2016

One of the most remarkable aspects of our species is that while we show surprisingly little genetic diversity, we demonstrate astonishing amounts of cultural diversity. Perhaps most impressive is the diversity of our technologies, broadly defined as all the physical objects we produce and the skills we use to produce them. Despite considerable focus on the evolution of technology by social scientists and philosophers, there have been few attempts to systematically quantify technological diversity, and therefore the dynamics of technological change remain poorly understood. Here we show a novel Bayesian model for examining technological diversification adopted from palaeontological analysis of occurrence data. We use this framework to estimate the tempo of diversification in American car and truck models produced between 1896 and 2014, and to test the relative importance of competition and extrinsic factors in shaping changes in macro-evolutionary rates. Our results identify a four-fold decrease in the origination and extinction rates of car models, and a negative net diversification rate over the last 30 years. We also demonstrate that competition played a more significant role in car model diversification than either changes in oil prices or gross domestic product. Together our analyses provide a set of tools that can enhance current research on technological and cultural evolution by providing a flexible and quantitative framework for exploring the dynamics of diversification.
State-resolved differential and integral cross sections for the Ne + H2+ (v = 0–2, j = 0) → NeH+ + H reaction
Authors: Wu Hui , Yao Cui-Xia , He Xiao-Hu , Zhang Pei-Yu
Published: May 2016

State-to-state quantum dynamic calculations for the proton transfer reaction Ne + H2+ (v = 0–2, j = 0) are performed on the most accurate LZHH potential energy surface, with the product Jacobi coordinate based time-dependent wave packet method including the Coriolis coupling. The J = 0 reaction probabilities for the title reaction agree well with previous results in a wide range of collision energy of 0.2-1.2 eV. Total integral cross sections are in reasonable agreement with the available experiment data. Vibrational excitation of the reactant is much more efficient in enhancing the reaction cross sections than translational and rotational excitation. Total differential cross sections are found to be forward-backward peaked with strong oscillations, which is the indication of the complex-forming mechanism. As the collision energy increases, state-resolved differential cross section changes from forward-backward symmetric peaked to forward scattering biased. This forward bias can be attributed to the larger J partial waves, which makes the reaction like an abstraction process. Differential cross sections summed over two different sets of J partial waves for the v = 0 reaction at the collision energy of 1.2 eV are plotted to illustrate the importance of large J partial waves in the forward bias of the differential cross sections.
Energy spread minimization in a cascaded laser wakefield accelerator via velocity bunching
Authors: Zhang Zhijun , Li Wentao , Liu Jiansheng , Wang Wentao , Yu Changhai , Tian Ye , Nakajima Kazuhisa , Deng Aihua , Qi Rong , Wang Cheng , Qin Zhiyong , Fang Ming , Liu Jiaqi , Xia Changquan , Li Ruxin , Xu Zhizhan
Published: May 2016

We propose a scheme to minimize the energy spread of an electron beam (e-beam) in a cascaded laser wakefield accelerator to the one-thousandth-level by inserting a stage to compress its longitudinal spatial distribution. In this scheme, three-segment plasma stages are designed for electron injection, e-beam length compression, and e-beam acceleration, respectively. The trapped e-beam in the injection stage is transferred to the zero-phase region at the center of one wakefield period in the compression stage where the length of the e-beam can be greatly shortened owing to the velocity bunching. After being seeded into the third stage for acceleration, the e-beam can be accelerated to a much higher energy before its energy chirp is compensated owing to the shortened e-beam length. A one-dimensional theory and two-dimensional particle-in-cell simulations have demonstrated this scheme and an e-beam with 0.2% rms energy spread and low transverse emittance could be generated without loss of charge.
Kinetic study of ion acoustic twisted waves with kappa distributed electrons
Authors: Arshad Kashif , Aman-ur-Rehman  , Mahmood Shahzad
Published: May 2016

The kinetic theory of Landau damping of ion acoustic twisted modes is developed in the presence of orbital angular momentum of the helical (twisted) electric field in plasmas with kappa distributed electrons and Maxwellian ions. The perturbed distribution function and helical electric field are considered to be decomposed by Laguerre-Gaussian mode function defined in cylindrical geometry. The Vlasov-Poisson equation is obtained and solved analytically to obtain the weak damping rates of the ion acoustic twisted waves in a non-thermal plasma. The strong damping effects of ion acoustic twisted waves at low values of temperature ratio of electrons and ions are also obtained by using exact numerical method and illustrated graphically, where the weak damping wave theory fails to explain the phenomenon properly. The obtained results of Landau damping rates of the twisted ion acoustic wave are discussed at different values of azimuthal wave number and non-thermal parameter kappa for electrons.
Graphene oxide and adsorption of chloroform: A density functional study
Authors: Kuisma Elena , Hansson C. Fredrik , Lindberg Th. Benjamin , Gillberg Christoffer A. , Idh Sebastian , Schröder Elsebeth
Published: May 2016

Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl3) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.
Lipid-assisted protein transport: A diffusion-reaction model supported by kinetic experiments and molecular dynamics simulations
Authors: La Rosa Carmelo , Scalisi Silvia , Lolicato Fabio , Pannuzzo Martina , Raudino Antonio
Published: May 2016

The protein transport inside a cell is a complex phenomenon that goes through several difficult steps. The facilitated transport requires sophisticated machineries involving protein assemblies. In this work, we developed a diffusion-reaction model to simulate co-transport kinetics of proteins and lipids. We assume the following: (a) there is always a small lipid concentration of order of the Critical Micellar Concentration (CMC) in equilibrium with the membrane; (b) the binding of lipids to proteins modulates the hydrophobicity of the complexes and, therefore, their ability to interact and merge with the bilayer; and (c) some lipids leave the bilayer to replenish those bound to proteins. The model leads to a pair of integral equations for the time-evolution of the adsorbed proteins in the lipid bilayer. Relationships between transport kinetics, CMC, and lipid-protein binding constants were found. Under particular conditions, a perturbation analysis suggests the onset of kinks in the protein adsorption kinetics. To validate our model, we performed leakage measurements of vesicles composed by either high or low CMC lipids interacting with Islet Amyloid PolyPeptide (IAPP) and Aβ (1-40) used as sample proteins. Since the lipid-protein complex stoichiometry is not easily accessible, molecular dynamics simulations were performed using monomeric IAPP interacting with an increasing number of phospholipids. Main results are the following: (a) 1:1 lipid-protein complexes generally show a faster insertion rate proportional to the complex hydrophobicity and inversely related to lipid CMC; (b) on increasing the number of bound lipids, the protein insertion rate decreases; and (c) at slow lipids desorption rate, the lipid-assisted proteins transport might exhibit a discontinuous behavior and does non-linearly depend on protein concentration.
Solar energy conversion via internal photoemission in aluminum, copper, and silver: Band structure effects and theoretical efficiency estimates
Authors: Chang Yin-Jung , Shih Ko-Han
Published: May 2016

Internal photoemission (IPE) across an n-type Schottky junction due to standard AM1.5G solar illumination is quantified with practical considerations for Cu, Ag, and Al under direct and fully nondirect transitions, all in the context of the constant matrix element approximation. Under direct transitions, photoemitted electrons from d bands dominate the photocurrent and exhibit a strong dependence on the barrier energy ΦB but are less sensitive to the change in the metal thickness. Photocurrent is shown to be nearly completely contributed by s-state electrons in the fully nondirect approximation that offers nearly identical results as in the direct transition for metals having a free-electron-like band structure. Compared with noble metals, Al-based IPE has the highest quantum yield up to about 5.4% at ΦB = 0.5 eV and a maximum power conversion efficiency of approximately 0.31% due mainly to its relatively uniform and wide Pexc energy spectral width. Metals (e.g., Ag) with a larger interband absorption edge are shown to outperform those with shallower d-bands (e.g., Cu and Au).
Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics
Authors: Montoya-Castillo Andrés , Reichman David R.
Published: May 2016

We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.
Stability of stagnation via an expanding accretion shock wave
Authors: Velikovich A. L. , Murakami M. , Taylor B. D. , Giuliani J. L. , Zalesak S. T. , Iwamoto Y.
Published: May 2016

Stagnation of a cold plasma streaming to the center or axis of symmetry via an expanding accretion shock wave is ubiquitous in inertial confinement fusion (ICF) and high-energy-density plasma physics, the examples ranging from plasma flows in x-ray-generating Z pinches [Maron et al., Phys. Rev. Lett. 111, 035001 (2013)] to the experiments in support of the recently suggested concept of impact ignition in ICF [Azechi et al., Phys. Rev. Lett. 102, 235002 (2009); Murakami et al., Nucl. Fusion 54, 054007 (2014)]. Some experimental evidence indicates that stagnation via an expanding shock wave is stable, but its stability has never been studied theoretically. We present such analysis for the stagnation that does not involve a rarefaction wave behind the expanding shock front and is described by the classic ideal-gas Noh solution in spherical and cylindrical geometry. In either case, the stagnated flow has been demonstrated to be stable, initial perturbations exhibiting a power-law, oscillatory or monotonic, decay with time for all the eigenmodes. This conclusion has been supported by our simulations done both on a Cartesian grid and on a curvilinear grid in spherical coordinates. Dispersion equation determining the eigenvalues of the problem and explicit formulas for the eigenfunction profiles corresponding to these eigenvalues are presented, making it possible to use the theory for hydrocode verification in two and three dimensions.
Improved analytical flux surface representation and calculation models for poloidal asymmetries
Authors: Collart T. G. , Stacey W. M.
Published: May 2016

An orthogonalized flux-surface aligned curvilinear coordinate system has been developed from an up-down asymmetric variation of the “Miller” flux-surface equilibrium model. It is found that the new orthogonalized “asymmetric Miller” model representation of equilibrium flux surfaces provides a more accurate match than various other representations of DIII-D [J. L. Luxon, Nucl. Fusion 42, 614–633 (2002)] discharges to flux surfaces calculated using the DIII-D Equilibrium Fitting tokamak equilibrium reconstruction code. The continuity and momentum balance equations were used to develop a system of equations relating asymmetries in plasma velocities, densities, and electrostatic potential in this curvilinear system, and detailed calculations of poloidal asymmetries were performed for a DIII-D discharge.
High-resolution fully vectorial scanning Kerr magnetometer
Authors: Flajšman Lukáš , Urbánek Michal , Křižáková Viola , Vaňatka Marek , Turčan Igor , Šikola Tomáš
Published: May 2016

We report on the development of a high-resolution scanning magnetometer, which fully exploits the vectorial nature of the magneto-optical Kerr effect. The three-dimensional nature of magnetization is at the basis of many micromagnetic phenomena and from these data, we can fully characterize magnetization processes of nanostructures in static and dynamic regimes. Our scanning Kerr magnetometer uses a high numerical aperture microscope objective where the incident light beam can be deterministically deviated from the objective symmetry axis, therefore, both in-plane (via the longitudinal Kerr effect) and out-of-plane (via the polar Kerr effect) components of the magnetization vector may be detected. These components are then separated by exploiting the symmetries of the polar and longitudinal Kerr effects. From four consecutive measurements, we are able to directly obtain the three orthogonal components of the magnetization vector with a resolution of 600 nm. Performance of the apparatus is demonstrated by a measurement of 3D magnetization vector maps showing out-of-plane domains and in-plane domain walls in an yttrium-iron-garnet film and on a study of magnetization reversal in a 4-μm-wide magnetic disk.
Autonomous portable pulsed-periodical generator of high-power radiofrequency-pulses based on gas discharge with hollow cathode
Authors: Bulychev Sergey V. , Dubinov Alexander E. , L’vov Igor L. , Popolev Vyacheslav L. , Sadovoy Sergey A. , Sadchikov Eugeny A. , Selemir Victor D. , Valiulina Valeria K. , Vyalykh Dmitry V. , Zhdanov Victor S.
Published: May 2016

Portable autonomous generator of high-power RF-pulses based on the gas discharge with hollow cathode has been designed, fabricated, and tested. Input and output characteristics are the following: discharge current amplitude is 800 A, duration of generated RF-pulses is 350 ns, carrier frequency is ∼90 MHz, power in RF-pulse is 0.5 MW, pulse repetition rate is 0.5 kHz, and device efficiency is ∼25%.
Coherent dynamic structure factors of strongly coupled plasmas: A generalized hydrodynamic approach
Authors: Luo Di , Zhao Bin , Hu GuangYue , Gong Tao , Xia YuQing , Zheng Jian
Published: May 2016

A generalized hydrodynamic fluctuation model is proposed to simplify the calculation of the dynamic structure factor S(ω, k) of non-ideal plasmas using the fluctuation-dissipation theorem. In this model, the kinetic and correlation effects are both included in hydrodynamic coefficients, which are considered as functions of the coupling strength (Γ) and collision parameter (kλei), where λei is the electron-ion mean free path. A particle-particle particle-mesh molecular dynamics simulation code is also developed to simulate the dynamic structure factors, which are used to benchmark the calculation of our model. A good agreement between the two different approaches confirms the reliability of our model.
“Immortal” liquid film formed by colliding bubble at oscillating solid substrates
Authors: Zawala Jan
Published: May 2016

This paper presents an experimental study of the behavior of an ascending air bubble (equivalent radius 0.74 mm) colliding with a solid substrate. The substrate is either motionless or oscillating with a precisely adjusted acceleration, slightly higher than gravity. It is shown that the stability of the liquid film formed between the striking bubble and the solid surface depends not only on the hydrophobic/hydrophilic properties of the solid but also on the energetic interrelations in the system. The results indicate that the rupture of the bubble and its attachment at a smooth hydrophobic solid surface are related to the viscous dissipation of energy, leading to a gradual decrease in the bubble deformation, and in consequence in the radius of the formed separating liquid film. When the film radius is small enough, the bubble ruptures and attaches to the hydrophobic solid surface. Moreover, it is shown that when the bubble deformations are forced to be constant, by applying properly adjusted oscillations of the solid substrate (energy supply conditions), bubble rupture can be prevented and a constant bubble bouncing is observed, irrespective of the hydrophobic/hydrophilic properties of the solid substrate. Under such energy supply conditions, the liquid film can be considered “immortal.” The numerical calculations performed for the respective system, in which constant kinetic energy is induced, confirm that the liquid film can persist indefinitely owing to its constant radius, which is too large to reach the critical thickness for rupture during the collision time.
Extensive theoretical study on electronically excited states of calcium monochloride: Molecular laser cooling and production of ultracold chlorine atoms
Authors: Fu Mingkai , Ma Haitao , Cao Jianwei , Bian Wensheng
Published: May 2016

Nine doublet Λ–S states of calcium monochloride (CaCl) are calculated using the internally contracted multireference configuration interaction method with the Davidson correction. Both the core subvalence and spin-orbit coupling effects are taken into account. Laser cooling of CaCl and production of ultracold chlorine atoms are investigated and assessed. Our computed spectroscopic constants and radiative lifetimes match the available experimental data very well. The determined Franck–Condon factors and vibrational branching ratios of the A2Π1/2(ν′)←X2Σ1/2+(ν) transition are highly diagonally distributed and the evaluated radiative lifetime for the A2Π1/2(ν′ = 0) state is 28.2 ns, which is short enough for rapid laser cooling. Subsequently, detection of cold molecules via resonance enhanced multiphoton ionization to determine the final quantum state populations is discussed and the ionization energy calculated. A multi-pulse excitation scheme is proposed for producing ultracold chlorine atoms from zero-energy photodissociation of the cooled CaCl. Our results demonstrate the possibility of producing ultracold CaCl molecules and Cl atoms.
Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum
Authors: Joyce Tennesse , Varga Kálmán
Published: May 2016

A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.