bluuebunny/crossref_metadata_2025 huggingface dataset:
Nonlinear heterogeneous dynamic substructuring and partitioned FETI time integration for the development of low‐discrepancy simulation models
Authors: Bursi Oreste S. , Abbiati Giuseppe , Cazzador Enrico , Pegon Pierre , Molina Francisco J.
Published: April 2017

This article presents a novel approach to model validation and to the calibration of complex structural systems, through the adoption of heterogeneous (numerical/physical) simulation based on dynamic substructuring (HDS). HDS isolates the physical sub‐system (PS) that contains the key region of nonlinear behavior of interest and is tested experimentally, separate from the remainder of the system, that is, the numerical sub‐system (NS), which is numerically simulated. A parallel partitioned time integrator based on the finite element tearing and interconnecting method plays a central role in solving the coupled system response, enabling a rigorous and stable synchronization between sub‐systems and a realistic interaction between PS and numerical sub‐system response. This feature enhances the quality of benchmarks for validation and calibration of low‐discrepancy models through virtual structural testing. As a proof of concept, we select an old reinforced concrete viaduct, subjected to seismic loading. Several HDS were conducted at the European Laboratory for Structural Assessment in Ispra (Italy) considering two physical piers and related concave sliding bearings as PSs of the heterogeneous system. As a result, the benefit of employing HDS to set benchmarks for model validation and calibration is highlighted, by developing low‐discrepancy FE models of critical viaduct components. Copyright © 2017 John Wiley & Sons, Ltd.
Control‐relevant parameter estimation application to a model‐based PHEV power management system
Authors: Taghavipour Amir , Masoudi Ramin , Azad Nasser L. , McPhee John
Published: April 2017

Explicit model predictive control approach is a promising approach to fulfill automotive real‐time controls requirements. A key factor in the performance and real‐time capabilities of a predictive model‐based controller is the accuracy of the control‐oriented model. The control‐oriented model should capture the essential dynamics of the real plant and be adequately simple to make the controller implementable on a commercial hardware with limited memory and computational capabilities. In this study, control‐relevant parameter estimation is used to find a control‐oriented model for a real‐time predictive power management system for a plug‐in hybrid powertrain. Simulations, which are conducted using an equation‐based model of the powertrain, demonstrate a significant improvement of the power management system performance by improving the control‐oriented model with no effect on real‐time capabilities of the controller.
Host–Guest Complexes of C‐Ethyl‐2‐methylresorcinarene and Aromatic N,N′‐Dioxides
Authors: Puttreddy Rakesh , Beyeh Ngong Kodiah , Ras Robin H. A. , Rissanen Kari
Published: April 2017

The C‐ethyl‐2‐methylresorcinarene (1) forms 1:1 in‐cavity complexes with aromatic N,N′‐dioxides, only if each of the aromatic rings has an N−O group. The structurally different C‐shaped 2,2′‐bipyridine N,N′‐dioxide (2,2′‐BiPyNO) and the linear rod‐shaped 4,4′‐bipyridine N,N′‐dioxide (4,4′‐BiPyNO) both form 1:1 in‐cavity complexes with the host resorcinarene in C4v crown and C2v conformations, respectively. In the solid state, the host–guest interactions between the 1,3‐bis(4‐pyridyl)propane N,N′‐dioxide (BiPyPNO) and the host 1 stabilize the unfavorable anti‐gauche conformation. Contrary to the N,N′‐dioxide guests, the mono‐N‐oxide guest, 4‐phenylpyridine N‐oxide (4PhPyNO), does not form an in‐cavity complex in the solid state. The host–guest complexation and the relative guest affinities were studied through 1H NMR competition experiments in methanol. Single‐crystal X‐ray crystallography of the 1:1 complexes supports the proposed solution‐state structures, also revealing strong hydrogen bonds between the host and the guests, not observed in solution owing to hydrogen/deuterium (H/D) exchange processes in methanol.
Blink and You Miss It
Authors: Unjaroen Duenpen , Browne Wesley R. , Illy Elizabeth
Published: April 2017

The “inelastic scattering of light”, or Raman effect, was observed in practice for the first time in 1928 by C. V. Raman for which he was awarded the Nobel Prize in 1930. It is only in the last two decades, however, that Raman spectroscopy has begun to realize its potential as an almost universally applicable analytical technique from materials and life sciences applications to point of care analysis. This is primarily thanks to the availability of compact laser sources, high sensitivity cameras and high resolution compact spectrometers.
Axicons in Action
Authors: Castillo Sara
Published: April 2017

Axicon lenses convert incident plane waves into approximations of Bessel beams. The circular profile of an axicon beam brings capabilities that suit the lenses for use in corneal surgery and optical trapping. The unique features of axicon lenses also enable an interesting type of wavefront sensor. Axicons focus light along the optical axis, and the position shifts if aberrations are introduced to the beam. That creates variation in the intensity distribution measured by an image sensor. In addition, the center of an axicon lens, the apex, also scatters some of the incident light. The focused light and the scattered light can interfere with each other, creating a self‐referenced interferogram. A wavefront sensor based on an axicon lens can measure low order aberrations with no need for a separate reference wavefront optical train. Wavefront sensors based on axicons offer an inexpensive, rapid, and compact method of detecting small aberrations in the beam.
Production of Optical Plastic Components
Authors: Bliedtner Jens , Schilling Martin , Brick Uwe , Heineck Volker , Bauch Uwe , Barz Andrea , Möhwald Michael , Schilling Christian , Aubel Marko
Published: April 2017

Additive procedures are a very innovative technology for the customized production of complex components, which make them interesting for many fields of application including the field of optical technologies. The anisotropy of additively manufactured (AM) components is disadvantageous due to their layer structure. Different 3D printing procedures and transparent materials were investigated within the joint project “Großflächige Objekte mit feiner Periodizität und definierter mikroskopischer Zellform, am Beispiel ‘Ripple‐Filter’ und feinperiodischen optischen Elementen”, coordinated by 3D‐Schilling. They were systematically compared and it was shown how suitable these procedures are for optical components.

The article describes the entire process chain from the idea to the finished optical component. Besides the comparison of applications, the article introduces examples of additively manufactured optical components and characterizes them in terms of their suitability for a number of optical applications.
Insight into understanding the evolution of the epitaxy crystallization in isotactic polypropylene and polyethylene blends
Authors: Zhou Man , Mi Dashan , Hou Fengyi , Zhang Jie
Published: April 2017

In this article, epitaxial structures have been successfully obtained in the isotactic polypropylene (iPP)/polyethylene (PE) blends by an accessible injection molding methods. By studying a series of iPP/PE blends, the evolution of the epitaxial growth of PE lamellae on the oriented iPP lamellae has been detailedly discussed via wide‐angle X‐ray diffraction, small‐angle X‐ray scattering, scanning electron microscopy and differential scanning calorimetry. Unexpectedly, the exactly epitaxial angles between peculiarly arranged PE lamellae and oriented PP lamellae are all larger than the classical epitaxy theory value of 50°, and it even increases gradually with increasing PP content. It is inferred that the special crystallization of PE is the consequence of joint construction of the oriented PP crystals and the continuous intense shear field provided by pressure vibration injection molding. The epitaxial structures play a positive role in the interfacial connection between two components; thus, the mechanical properties of the blends are improved. This work provides an insight understanding on the formation mechanism of the epitaxy crystallization under shear field. Copyright © 2017 John Wiley & Sons, Ltd.
Highly efficient removal of acid red‐17 and bromophenol blue dyes from industrial wastewater using graphene oxide functionalized magnetic chitosan composite
Authors: Sohni Saima , Gul Kashif , Ahmad Faiza , Ahmad Imtiaz , Khan Adnan , Khan Nouman , Bahadar Khan Sher
Published: April 2017

In present study, magnetic chitosan‐graphene oxide composite (ᶆÇ‐GO) has been synthesized and used for the removal of two common textile dyes; acid red‐17 (AR‐17) and bromophenol blue (BPB). The effect of various parameters including pH (2–8), time (10–100 min), adsorbent dosage (2–10 mg), initial dye concentration (2–30 μg mL−1) as well as temperature (303, 313, and 323 K) was investigated. The point of zero charge of composite was determined using pH drift method in an attempt to better understand the adsorption process. Present work revealed fast adsorption kinetics with removal efficiency of around 79 and 97% for AR‐17 and BPB, respectively, under optimized conditions. Besides, equilibrium relationships were studied using Langmuir and Freundlich models. Thermodynamic analysis uncovered the spontaneous and endothermic nature of dye‐composite interation. Synthesized material showed profound stability after five successive adsorption‐desorpion cycle of reuse. Importantly, spiked real water samples were used to check the suitability of composite adsorbent for practical applications. High % recoveries were obtained which indicated that complex matrix presented insignificant interference effects. Also, comparative study revealed that composite material offers superior performance for the removal of dyes relative to precursors (Ç, Fe3O4 nanoparticles, GO). Improvement in removal efficiency of synthesized composite toward selected dyes can be attributed to intrinsic qualities of Ç and incorporated functionalities; exceptionally high surface area as well as excellent mechanical properties of GO and convenience of magnetic separation because of Fe3O4 nanoparticles. POLYM. COMPOS., 39:3317–3328, 2018. © 2017 Society of Plastics Engineers
Transcrystalline induced by MWCNTs and organic nucleating agents at the interface of glass fiber/polypropylene
Authors: Ye Jing , Fang Jianpeng , Zhang Ling , Li Chunzhong
Published: April 2017

The interfacial crystallization at glass fiber/PP interface in the presence of multiwalled cabon nanotubes (MWCNTs) and organic nucleating agents (NAs) along fiber surface was investigated in this study. MWCNTs and NAs formed a uniform coating layer on glass fiber surface via dipping in well‐dispersed MWCNTs and NAs aqueous dispersions. Transcrystalline (TC) structure formed by the strong nucleating ability of MWCNTs/NAs coated glass fiber surface. There existed a detectable difference in TC structure induced by coated glass fiber with different surface components. We found that a more sufficient and higher density transcrystalline (TC) structure can be constructed by introducing MWCNTs in combination with sodium benzoate (SB) or TMB‐5 onto fiber surface. Interfacial adhesion was evaluated by interfacial shear strength (IFSS) and morphologies at interfacial region after microdroplet test. The result shows that the MWCNTs/NAs coated glass fiber relates to better interfacial adhesion indicating that enhanced interfacial adhesion derives from the sufficient and high density TC structure induced by MWCNTs and NAs. Our current work provides an effective pathway to construct TC structure and further enhances interfacial adhesion of glass fiber/polypropylene composites. POLYM. COMPOS., 39:3424–3433, 2018. © 2017 Society of Plastics Engineers
Accurate predictions of fiber orientation and mechanical properties in long‐fiber‐reinforced composite with experimental validation
Authors: Tseng Huan‐Chang , Goto Masato , Chang Rong‐Yeu , Hsu Chia‐Hsiang
Published: April 2017

Mechanical performance of lightweight automotive materials made of long fiber‐reinforced thermoplastic composites is potentially superior to that of short fiber. However, accurate prediction of fiber orientation is critical for determining reliable mechanical properties. Thus, we investigate the representative fiber orientation models under simple shear flow and discuss in regard to a variety of long fiber suspensions. In addition, the laminate orientation structure of skin–shell–core pattern predicted in 3D injection molding simulation is quantitatively compared with experimental data measured via the micro‐computed tomography. Significantly, we show the effect of fiber orientation states on mechanical properties, including tensile modulus and stress–strain response. POLYM. COMPOS., 39:3434–3445, 2018. © 2017 Society of Plastics Engineers
Nanoscale insight into the p‐n junction of alkali‐incorporated Cu(In,Ga)Se2 solar cells
Authors: Stokes Adam , Al‐Jassim Mowafak , Norman Andrew , Diercks David , Gorman Brian
Published: April 2017

The effects of alkali diffusion and post‐deposition treatment in three‐stage processed Cu(In,Ga)Se2 solar cells are examined by using atom probe tomography and electrical property measurements. Cells, for which the substrate was treated at 650°C to induce alkali diffusion from the substrate prior to absorber deposition, exhibited high open‐circuit voltage (758 mV) and efficiency (18.2%) and also exhibited a 50 to 100‐nm‐thick ordered vacancy compound layer at the metallurgical junction. Surprisingly, these high‐temperature samples exhibited higher concentrations of K at the junction (1.8 at.%) than post‐deposition treatment samples (0.4 at.%). A model that uses Ga/(Ga + In) and Cu/(Ga + In) profiles to predict bandgaps (±17.9 meV) of 22 Cu(In,Ga)Se2 solar cells reported in literature was discussed and ultimately used to predict band properties at the nanoscale by using atom probe tomography data. The high‐temperature samples exhibited a greater drop in the valence band maximum (200 meV) due to a lower Cu/(Ga + In) ratio than the post‐deposition treatment samples. There was an anticorrelation of K concentrations and Cu/(Ga + In) ratios for all samples, regardless of processing conditions. Changes in elemental profiles at the active junctions correlate well with the electrical behaviour of these devices. Copyright © 2017 John Wiley & Sons, Ltd.
Phosphatidylserine flip‐flop induced by oxidation of the plasma membrane: a better insight by atomic scale modeling
Authors: Razzokov Jamoliddin , Yusupov Maksudbek , Vanuytsel Steven , Neyts Erik C. , Bogaerts Annemie
Published: April 2017

We perform molecular dynamics simulations to study the flip‐flop motion of phosphatidylserine (PS) across the plasma membrane upon increasing oxidation degree of the membrane. Our computational results show that an increase of the oxidation degree in the lipids leads to a decrease of the free energy barrier for translocation of PS through the membrane. In other words, oxidation of the lipids facilitates PS flip‐flop motion across the membrane, because in native phospholipid bilayers this is only a “rare event” due to the high energy barriers for the translocation of PS. The present study provides an atomic‐scale insight into the mechanisms of the PS flip‐flop upon oxidation of lipids, as produced for example by cold atmospheric plasma, in living cells.
Structure of 6‐diazo‐5‐oxo‐norleucine‐bound human gamma‐glutamyl transpeptidase 1, a novel mechanism of inactivation
Authors: Terzyan Simon S. , Cook Paul F. , Heroux Annie , Hanigan Marie H.
Published: April 2017

Intense efforts are underway to identify inhibitors of the enzyme gamma‐glutamyl transpeptidase 1 (GGT1) which cleaves extracellular gamma‐glutamyl compounds and contributes to the pathology of asthma, reperfusion injury and cancer. The glutamate analog, 6‐diazo‐5‐oxo‐norleucine (DON), inhibits GGT1. DON also inhibits many essential glutamine metabolizing enzymes rendering it too toxic for use in the clinic as a GGT1 inhibitor. We investigated the molecular mechanism of human GGT1 (hGGT1) inhibition by DON to determine possible strategies for increasing its specificity for hGGT1. DON is an irreversible inhibitor of hGGT1. The second order rate constant of inactivation was 0.052 mM−1 min−1 and the Ki was 2.7 ± 0.7 mM. The crystal structure of DON‐inactivated hGGT1 contained a molecule of DON without the diazo‐nitrogen atoms in the active site. The overall structure of the hGGT1‐DON complex resembled the structure of the apo‐enzyme; however, shifts were detected in the loop forming the oxyanion hole and elements of the main chain that form the entrance to the active site. The structure of hGGT1‐DON complex revealed two covalent bonds between the enzyme and inhibitor which were part of a six membered ring. The ring included the OG atom of Thr381, the reactive nucleophile of hGGT1 and the α‐amine of Thr381. The structure of DON‐bound hGGT1 has led to the discovery of a new mechanism of inactivation by DON that differs from its inactivation of other glutamine metabolizing enzymes, and insight into the activation of the catalytic nucleophile that initiates the hGGT1 reaction.
Fast de novo discovery of low‐energy protein loop conformations
Authors: Wong Samuel W. K. , Liu Jun S. , Kou S. C.
Published: April 2017

In the prediction of protein structure from amino acid sequence, loops are challenging regions for computational methods. Since loops are often located on the protein surface, they can have significant roles in determining protein functions and binding properties. Loop prediction without the aid of a structural template requires extensive conformational sampling and energy minimization, which are computationally difficult. In this article we present a new de novo loop sampling method, the Parallely filtered Energy Targeted All‐atom Loop Sampler (PETALS) to rapidly locate low energy conformations. PETALS explores both backbone and side‐chain positions of the loop region simultaneously according to the energy function selected by the user, and constructs a nonredundant ensemble of low energy loop conformations using filtering criteria. The method is illustrated with the DFIRE potential and DiSGro energy function for loops, and shown to be highly effective at discovering conformations with near‐native (or better) energy. Using the same energy function as the DiSGro algorithm, PETALS samples conformations with both lower RMSDs and lower energies. PETALS is also useful for assessing the accuracy of different energy functions. PETALS runs rapidly, requiring an average time cost of 10 minutes for a length 12 loop on a single 3.2 GHz processor core, comparable to the fastest existing de novo methods for generating an ensemble of conformations. Proteins 2017; 85:1402–1412. © 2017 Wiley Periodicals, Inc.
Chronic treatment of (R)‐α‐lipoic acid reduces blood glucose and lipid levels in high‐fat diet and low‐dose streptozotocin‐induced metabolic syndrome and type 2 diabetes in Sprague‐Dawley rats
Authors: Ghelani Hardik , Razmovski‐Naumovski Valentina , Nammi Srinivas
Published: April 2017

(R)‐ α ‐lipoic acid (ALA), an essential cofactor in mitochondrial respiration and a potential antioxidant, possesses a wide array of metabolic benefits including anti‐obesity, glucose lowering, insulin‐sensitizing, and lipid‐lowering effects. In this study, the curative effects of ALA (100 mg/kg) on a spectrum of conditions related to metabolic syndrome and type 2 diabetes (T2D) were investigated in a high‐fat diet (HFD)‐fed and low‐dose streptozotocin (STZ)‐induced rat model of metabolic syndrome and T2D. The marked rise in the levels of glucose, triglycerides, total‐cholesterol, LDL‐cholesterol, and VLDL‐cholesterol in the blood of HFD‐fed and low‐dose STZ‐injected rats were significantly reduced by ALA treatment. Furthermore, ALA treatment significantly increased the serum HDL‐cholesterol levels and tended to inhibit diabetes‐induced weight reduction. Mathematical computational analysis revealed that ALA also significantly improved insulin sensitivity and reduced the risk of atherosclerotic lesions and coronary atherogenesis. This study provides scientific evidence to substantiate the use of ALA to mitigate the glucose and lipid abnormality in metabolic syndrome and T2D.
Two new PPX2 mutations associated with resistance to PPO‐inhibiting herbicides in Amaranthus palmeri
Authors: Giacomini Darci A , Umphres Alinna M , Nie Haozhen , Mueller Thomas C , Steckel Lawrence E , Young Bryan G , Scott Robert C , Tranel Patrick J
Published: April 2017

BACKGROUND

Resistance to herbicides that inhibit protoporphyrinogen oxidase (PPO) is a widespread and growing problem for weed managers across the midwestern and midsouthern United States. In Amaranthus spp., this resistance is known to be conferred by a glycine deletion at the 210th amino acid (ΔG210) in PPO2. Preliminary analysis indicated that the ΔG210 mutation did not fully account for observed resistance to PPO inhibitors in two Amaranthus palmeri populations from Tennessee and one from Arkansas.

RESULTS

Sequencing PPX2 cDNA from six resistant plants uncovered two new mutations at the R98 site (R98G and R98M), a site previously found to endow PPO‐inhibitor resistance in Ambrosia artemisiifolia. Sequencing of this region from additional plants sprayed with 264 g fomesafen ha−1 showed the presence of one or both R98 mutations in a subset of the resistant plants from all three populations. No plants sensitive to fomesafen contained either mutation. A derived cleaved amplified polymorphic sequence (dCAPS) assay to test for the presence of these mutations in A. palmeri was developed.

CONCLUSION

Two new mutations of PPX2 (R98G, R98M) likely confer resistance to PPO‐inhibitors in A. palmeri, and can be rapidly identified using a dCAPS assay. © 2017 Society of Chemical Industry
Uniaxial pressure induced compensated half metal in Cr‐substituted iron(II) fluoride
Authors: Wang Jing , Zhai Lijing , Gao Yuan , Li Zhiping , Xu Yuanhui , Hao Xianfeng , Gao Faming
Published: April 2017

To design a compensated half metal (CHM), the substitution of Fe by Cr in the insulating antiferromagnetic FeF2 compound is simulated by using first‐principles calculations. The resultant compound Fe0.5Cr0.5F2 crystallizes in orthorhombic Cmmm (No. 65) symmetry − and the AFM state (with antiparallel spins of Cr2+ and Fe2+) is favored. However, to realize half metallic character, uniaxial pressure (2.02 GPa along z axis) is critical. The magnetic ordering temperature calculated from mean field theory indicates that the obtained CHM could be utilized at room temperature.
On the calibration of multilevel Monte Carlo ensemble forecasts
Authors: Gregory A. , Cotter C. J.
Published: April 2017

The multilevel Monte Carlo method can efficiently compute statistical estimates of discretized random variables for a given error tolerance. Traditionally, only a certain statistic is computed from a particular implementation of multilevel Monte Carlo. This article considers the multilevel case in which one wants to verify and evaluate a single ensemble that forms an empirical approximation to many different statistics, namely an ensemble forecast. We propose a simple algorithm that, in the univariate case, allows one to derive a statistically consistent single ensemble forecast from the hierarchy of ensembles that are formed during an implementation of multilevel Monte Carlo. This ensemble forecast then allows the entire multilevel hierarchy of ensembles to be evaluated using standard ensemble forecast verification techniques. We demonstrate the case of evaluating the calibration of the forecast.
The role of stratosphere vortex downward intrusion in a long‐lasting late‐summer Arctic storm
Authors: Tao Wei , Zhang Jing , Zhang Xiangdong
Published: April 2017

Storm activities have recently exhibited intensification over the Arctic, potentially impacting air–ice–sea interactions and contributing to rapid changes in the Arctic climate and environment. In this study, the spatial and temporal structures and driving mechanisms of a long‐lasting storm occurring in September 2010 over the Arctic Ocean have been investigated using modelling experiments. The storm dominantly demonstrates an equivalent barotropic structure from the surface to the lower stratosphere, and an upper troposphere–lower stratosphere warm and mid–low troposphere cold temperature anomaly distribution throughout its entire development period, showing large differences from those that are predominantly driven by baroclinic instability. The stratosphere vortex downward intrusion and the resultant upper troposphere–lower stratosphere positive potential vorticity (PV) anomaly play a decisive role in the storm's intensification and long‐lasting duration, though a merged surface baroclinic front also makes contributions at the initial time period. Although both increased static stability and positive vorticity due to the thermal structure anomaly and resulting cyclonic jet are two contributors to PV, we found that the former predominantly governs the PV anomaly evolution and, in turn, determines the storm's intensity and lifetime. In particular, our new finding shows an out‐of‐phase occurrence in time between the maximum upper warm and lower cold temperature anomalies, which sustains the intensity and persistence of the PV anomaly and, in turn, the storm over an extended time period. The results here may have significant implications for enhancing Arctic storm prediction capability, and improving understanding of the physical mechanisms of large‐scale climate variability and changes and their linkage to synoptic storms.
On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective
Authors: Javadi Nabi , Najafi Mostafa , Yourdkhani Sirous
Published: April 2017

Despite importance of integrating organic molecules with graphene to fabricate graphene‐based electronic devices, the role of substituents and interface stabilizing forces are poorly understood. In this work, the interactions of 7,7,8,8‐tetracyanoquinodimethane (TCNQ), 2,3,5,6‐tetrafluoro‐7,7,8,8‐tetracyanoquinodimethane (F4TCNQ), hydroquinone (Q), and tetrafluorohydroquinone (TFQ) with graphene have been investigated by means of interacting quantum atoms and SAPT(DFT). In addition, in context of potential design of a graphene‐based sensor for detection of the nerve agent sarin, we studied the interaction of graphene and the organic molecules with the dimethyl methylphosphonate (DMMP)—the molecule that mimics sarin. The results show that the organic molecules attach to graphene via C(sp2)⋯C(sp2), C(sp2)⋯C(sp) and H⋯πbonds. In addition, they trap DMMP via various linkages such as hydrogen, lonepair⋯πand H⋯π. The quantum effects play a significant role. The Pauli repulsion is responsible forp‐dopingof graphene. The substituents are stabilized on graphene by the exchange‐correlation energy. The fluorination of the benzenoid ring raises theelectron‐sharing. Thethrough spaceandthrough bondeffects of the fluorine atoms (‐F) increase the classical attraction of the cyano groups and benzenoid ring with graphene, respectively. When comparing performance of the ab initio and DFT methods, MP2 predicts too much attraction due to well‐known overestimation of the dispersion energy by theuncoupleddispersion component for benzene rings, whileωB97xD functional and SAPT(DFT) provide weaker interaction energies, in good agreement with each other.
Resource Efficiency and an Integral Framework for Performance Measurement
Authors: Bergmann Anne , Günther Edeltraud , Kara Sami
Published: April 2017

Scarce natural resources and the associated price increases are two of the many sustainability challenges that corporations face in the 21st century. Although resource efficiency is regarded as one of the means to tackle this issue, corporations are unsure of how to operationalize the term into appropriate indicators and how to measure progress towards being more resource efficient. We therefore interviewed 28 experts with two main outcomes. First, although questions focused on quite technical steps of the evaluation process and specific indicators, experts often steered the conversation from operational details to organizational aspects such as setting a resource culture and communication. Second, although interview results implicate several pathways to assess corporate resource efficiency, the analysis indicates a fit to a common performance measurement framework. Thus, corporations can build on prior work of general performance measurement research when they aim to consider resource efficiency performance as part of their progress towards sustainability. Copyright © 2017 John Wiley & Sons, Ltd and ERP Environment
2D Film of Carbon Nanofibers Elastically Astricted MnO Microparticles: A Flexible Binder‐Free Anode for Highly Reversible Lithium Ion Storage
Authors: Wang Ting , Li Hangang , Shi Shaojun , Liu Ting , Yang Gang , Chao Yimin , Yin Fan
Published: April 2017

MnO as anode materials has received particular interest owing to its high specific capacity, abundant resources, and low cost. However, serious problems related to the large volume change (>170%) during the lithiation/delithiation processes still results in poor rate capability and fast capacity decay. With homogenous crystals of MnO grown in the network of carbon nanofibers (CNF), binding effect of CNF can effectively weaken the volume change of MnO during cycles. In this work, a CNF/MnO flexible electrode for lithium‐ion batteries is designed and synthesized. The CNF play the roles of conductive channel and elastically astricting MnO particles during lithiation/delithiation. CNF/MnO as binder‐free anode delivers specific capacity of 983.8 mAh g−1 after 100th cycle at a current density of 0.2 A g−1, and 600 mAh g−1 at 1 A g−1 which are much better than those of pure MnO and pure CNF. The ex‐situ morphologies clearly show the relative volume change of MnO/CNF as anode under various discharging and charging times. CNF can elastically buffer the volume change of MnO during charging/discharging cycles. A facile and scalable approach for synthesizing a novel flexible binder‐free anode of CNF/MnO for potential application in highly reversible lithium storage devices is presented.
Multiplexed Nucleic Acid Hybridization Assays Using Single‐FRET‐Pair Distance‐Tuning
Authors: Qiu Xue , Guo Jiajia , Jin Zongwen , Petreto Alexandra , Medintz Igor L. , Hildebrandt Niko
Published: April 2017

Multiplexed photoluminescence (PL) detection plays an important role in chemical and biological sensing. Here, it is shown that time‐gated (TG) detection of a single terbium‐donor‐based Förster resonance energy transfer (FRET) pair can be used to selectively quantify low nanomolar concentrations of multiple DNAs or microRNAs in a single sample. This study demonstrates the applicability of single‐TG‐FRET‐pair multiplexing for molecular (Tb‐to‐dye) and nanoparticle (Tb‐to‐quantum‐dot) biosensing. Both systems use acceptor‐sensitization and donor‐quenching for quantifying biomolecular recognition and modification of the donor–acceptor distance for tuning the PL decays. TG intensity detection provides extremely low background noise and a quick and simple one‐step assay format. Single‐TG‐FRET‐pair multiplexing can be combined with spectral and spatial resolution, paving the way for biosensing with unprecedented high‐order multiplexing capabilities.
Morphology Control of Ag Polyhedron Nanoparticles for Cost‐Effective and Fast Solar Steam Generation
Authors: Wang Hailong , Miao Lei , Tanemura Sakae
Published: April 2017

Since introduction of inorganic metallic salt serves as an inducer for modulating crystalline nucleation and overgrowth, we have synthesized highly monodispersed silver nanoparticles (AgNPs) (diameter: 48.7–411.9 nm) in the shape of polyhedral quasi‐spheres via a household microwave oven. The localized surface plasmon resonance (LSPR) absorption spectrum of AgNPs exhibits a good match to the solar spectrum in the UV to near infrared wavelength range. Consequently, AgNPs dispersed in deionized (DI) water have a great potential for efficient solar heat collecting, able to convert both hot steam and its clustering nanobubbles into macro‐bubbles (macroscopic bubbles) in a fast and consecutive manner. The maximum values of solar thermal conversion efficiency, rate of steam, and diameter of the clustered macroscopic bubbles obtained in the preliminary experiments under the best conditions are 82.45%, 16.8 g/(AM1.5 · m2 · min), and 2.4 cm, respectively. Here we show that the designated system has fast dynamics of steam generation, as well as easy and cost‐effective scale‐up capability, suggesting that the steam generation system using AgNPs might be feasible after further development.
Digitalization transforms the construction sector throughout asset's life‐cycle from design to operation and maintenance
Authors: Hautala Kirsi , Järvenpää Matti‐Esko , Pulkkinen Pekka
Published: April 2017

Herrn Univ.‐Prof. em. Dr.‐Ing. Herbert Schmidt zur Vollendung seines 80. Lebensjahres gewidmet

The construction industry is well known for falling behind in the implementation of information technologies. Many digital technologies are, however, applicable throughout the entire value chain, and the use of industrialized construction is rapidly increasing with a view to improving planning, design, construction, assembly, operation and maintenance. Different technologies have changed the engineering and construction processes drastically, and the rate at which change is taking place is generally agreed to be accelerating. This article presents four international case studies that exemplify the utilization of information modeling in bridge design projects. Information modeling is more than just a new technology – it is a new way of working which has the power to totally transform the design and construction industry.
Mesenchymal Stem Cell Microvesicles Attenuate Acute Lung Injury in Mice Partly Mediated by Ang-1 mRNA
Authors: Tang Xiao-Dan , Shi Lin , Monsel Antoine , Li Xiang-Yang , Zhu Hui-Li , Zhu Ying-Gang , Qu Jie-Ming
Published: April 2017

Microvesicles (MVs) derived from human mesenchymal stem cells (MSC MVs) were demonstrated to ameliorate inflammation in lungs. We have found their content of mRNA for keratinocyte growth factor was partly involved in their therapeutic effects. As MSC MVs also contained a substantial quantity of angiopoietin-1 (Ang-1) mRNA, which plays an essential role in vascular stabilization and resolving inflammation, we hypothesized that Ang-1 mRNA might similarly account for a part of their therapeutic effects. We downregulated Ang-1 mRNA expression in MVs, using a lentivirus vector carrying Ang-1 short hairpin RNA to transfect MSCs. A mouse model of lipopolysaccharide induced acute lung injury (ALI) was used in vivo. We also studied in vitro interactions between Ang-1 mRNA deficient MVs on macrophages and human lung microvascular endothelial cells. Compared with negative control, Ang-1 mRNA deficient MVs increased the influx of neutrophils and macrophage inflammatory protein-2 levels in bronchoalveolar lavage fluid by 136% and 105%, respectively, suggesting a deteriorative lung inflammation and a failure to restore pulmonary capillary permeability assessed by Evan’s blue dye and bronchoalveolar lavage albumin level. In vitro, the addition of Ang-1 mRNA deficient MVs failed to maintain the integrity of endotoxin-stimulated microvascular endothelial cells and abrogated the decrease in tumor necrosis factor-α level and the increase in interleukin-10 level mediated by negative control in RAW 264.7 cells. In summary, the therapeutic effects of MVs in ALI, and their immunomodulatory properties on macrophages were partly mediated through their content of Ang-1 mRNA.
Platinum Group Metal–free Catalysts for Hydrogen Evolution Reaction in Microbial Electrolysis Cells
Authors: Yuan Heyang , He Zhen
Published: April 2017

Hydrogen gas is a green energy carrier with great environmental benefits. Microbial electrolysis cells (MECs) can convert low‐grade organic matter to hydrogen gas with low energy consumption and have gained a growing interest in the past decade. Cathode catalysts for the hydrogen evolution reaction (HER) present a major challenge for the development and future applications of MECs. An ideal cathode catalyst should be catalytically active, simple to synthesize, durable in a complex environment, and cost‐effective. A variety of noble‐metal free catalysts have been developed and investigated for HER in MECs, including Nickel and its alloys, MoS2, carbon‐based catalysts and biocatalysts. MECs in turn can serve as a research platform to study the durability of the HER catalysts. This personal account has reviewed, analyzed, and discussed those catalysts with an emphasis on synthesis and modification, system performance and potential for practical applications. It is expected to provide insights into the development of HER catalysts towards MEC applications.
Re: Impact of aspirin on trophoblastic invasion in women with abnormal uterine artery Doppler at 11–14 weeks: a randomized controlled study. E. Scazzocchio, D. Oros, D. Diaz, J. C. Ramirez, M. Ricart, E. Meler, R. González de Agüero, E. Gratacos and F. Figueras. Ultrasound Obstet Gynecol 2017; 49: 435–441.
Authors: Poon L. C. Y.
Published: April 2017

Linked Comment: Ultrasound Obstet Gynecol 2017; 49: 435–441
The working process of an oil‐free claw vacuum pump
Authors: Raykov A. , Salikeev S. , Burmistrov A. , Alyayev V. , Fomina M.
Published: April 2017

Mathematical model of oil free claw vacuum pump is presented. The model is based on energy balance differential equations of thermodynamic system of variable mass working body.

Using the equations of coordinates transformation and contact line of rotors continuity condition, equations for geometry of claw pump working chamber on condition of rotors point connection are obtained. To evaluate the leakage through the rotor mechanism channels, their existence graphs are plotted and geometric parameters of the channels depending on rotors position are determined.

As a result of modeling, dependence of pressure and temperature in suction and compression‐discharge chambers on rotation angle at different rotary speeds and on different inlet pressures and relationship between pumping speed and inlet pressure are obtained.

The comparison between calculated values and experimental data obtained for one‐stage claw pump with identical rotors is carried out. The maximal difference between the calculated and experimental values does not exceed 15 %. The developed mathematical model is recommended for analysis of influence of rotors geometry on the working process parameters and pumping characteristics of an oil free claw pump.
5-Aminolevulinic acid production from inexpensive glucose by engineering the C4 pathway in Escherichia coli
Authors: Ding Wenwen , Weng Huanjiao , Du Guocheng , Chen Jian , Kang Zhen
Published: April 2017

5-Aminolevulinic acid (ALA), the first committed intermediate for natural biosynthesis of tetrapyrrole compounds, has recently drawn intensive attention due to its broad potential applications. In this study, we describe the construction of recombinant Escherichia coli strains for ALA production from glucose via the C4 pathway. The hemA gene from Rhodobacter capsulatus was optimally overexpressed using a ribosome binding site engineering strategy, which enhanced ALA production substantially from 20 to 689 mg/L. Following optimization of biosynthesis pathways towards coenzyme A and precursor (glycine and succinyl-CoA), and downregulation of hemB expression, the production of ALA was further increased to 2.81 g/L in batch-fermentation.
A HIGHER-ORDER APPROACH TO DISAGREEMENT
Authors: Rasmussen Mattias Skipper , Steglich-Petersen Asbjørn , Bjerring Jens Christian
Published: April 2017

While many philosophers have agreed that evidence of disagreement is a kind of higher-order evidence, this has not yet resulted in formally precise higher-order approaches to the problem of disagreement. In this paper, we outline a simple formal framework for determining the epistemic significance of a body of higher-order evidence, and use this framework to motivate a novel interpretation of the popular “equal weight view” of peer disagreement – we call it the Variably Equal Weight View (VEW). We show that VEW differs from the standard Split the Difference (SD) interpretation of the equal weight view in almost all cases of peer disagreement, and use our formal framework to explain why SD has seemed attractive but is in fact misguided. A desirable feature of VEW, we argue, is that it gives rise to plausible instances ofsynergy– an effect whereby the parties to a disagreement should become more (or less) confident in the disputed proposition than any of them were prior to disagreement. Lastly, we show how VEW may be generalized to cases of non-peer disagreement.
Pandora's Box: mitochondrial defects in ischaemic heart disease and stroke
Authors: Andalib Sasan , Divani Afshin A. , Michel Tanja M. , Høilund-Carlsen Poul F. , Vafaee Manouchehr S. , Gjedde Albert
Published: April 2017

Ischaemic heart disease and stroke are vascular events with serious health consequences worldwide. Recent genetic and epigenetic techniques have revealed many genetic determinants of these vascular events and simplified the approaches to research focused on ischaemic heart disease and stroke. The pathogenetic mechanisms of ischaemic heart disease and stroke are complex, with mitochondrial involvement (partially or entirely) recently gaining substantial support. Not only can mitochondrial reactive oxygen species give rise to ischaemic heart disease and stroke by production of oxidised low-density lipoprotein and induction of apoptosis, but the impact on pericytes contributes directly to the pathogenesis. Over the past two decades, publications implicate the causative role of nuclear genes in the development of ischaemic heart disease and stroke, in contrast to the potential role of mitochondrial DNA (mtDNA) in the pathophysiology of the disorders, which is much less understood, although recent studies do demonstrate that the involvement of mitochondria and mtDNA in the development of ischaemic heart disease and stroke is likely to be larger than originally thought, with the novel discovery of links among mitochondria, mtDNA and vascular events. Here we explore the molecular events and mtDNA alterations in relation to the role of mitochondria in ischaemic heart disease and stroke.
Biting the Hand that Feeds: Reconsidering the Partisan Determinants of Welfare Spending in Times of Austerity
Authors: Bojar Abel
Published: April 2017

The New Politics of the welfare state suggests that periods of welfare retrenchment present policymakers with a qualitatively different set of challenges and electoral incentives compared to periods of welfare expansion. An unresolved puzzle for this literature is the relative electoral success of retrenching governments in recent decades, as evidenced by various studies on fiscal consolidations. This article points to the importance of partisan biases as the main explanatory factor. I argue that partisan biases in the electorate create incentives for incumbent governments to depart from their representative function and push the burden of retrenchment on the very constituencies to which they owe their electoral mandate (‘Nixon-goes-to-China’). After offering a simple model on the logic of partisan biases, the article proceeds by testing the unexpected partisan hypotheses that the model generates. My findings from a cross-section time-series analysis in a set of 23 OECD countries provide corroborative evidence on this Nixon-goes-to-China logic of welfare retrenchment: governments systematically inflict pain on their core constituencies. These effects are especially pronounced in periods of severe budgetary pressure.
Mechanism of frequency lock-in in transonic buffeting flow
Authors: Gao Chuanqiang , Zhang Weiwei , Li Xintao , Liu Yilang , Quan Jingge , Ye Zhengyin , Jiang Yuewen
Published: April 2017

Frequency lock-in can occur on a spring suspended airfoil in transonic buffeting flow, in which the coupling frequency does not follow the buffet frequency but locks onto the natural frequency of the elastic airfoil. Most researchers have attributed this abnormal phenomenon to resonance. However, this interpretation failed to reveal the root cause. In this paper, the physical mechanism of frequency lock-in is studied by a linear dynamic model, combined with the coupled computational fluid dynamics/computational structural dynamics (CFD/CSD) simulation. We build a reduced-order model of the flow using the identification method and unsteady Reynolds-averaged Navier–Stokes computations in a post-buffet state. A linear aeroelastic model is then obtained by coupling this model with a degree-of-freedom equation for the pitching motion. Results from the complex eigenvalue analysis indicate that the coupling between the structural mode and the fluid mode leads to the instability of the structural mode. The instability range coincides with the lock-in region obtained by the coupled CFD/CSD simulation. Therefore, the physical mechanism underlying frequency lock-in is caused by the linear coupled-mode flutter – the coupling between one structural mode and one fluid mode. This is different from the classical single-degree-of-freedom flutter (e.g. transonic buzz), which occurs in stable flows; the present flutter is in the unstable buffet flow. The response of the airfoil system undergoes a conversion from forced vibration to self-sustained flutter. The coupling frequency certainly should lock onto the natural frequency of the elastic airfoil.
Turbulence in a box: quantification of large-scale resolution effects in isotropic turbulence free decay
Authors: Meldi M. , Sagaut P.
Published: April 2017

The effects of the finiteness of the physical domain over the free decay of homogeneous isotropic turbulence are explored in the present article. Saturation at the large scales is investigated by the use of theoretical analysis and eddy-damped quasi-normal Markovian calculations. Both analyses indicate a strong sensitivity of the large-scale features of the flow to saturation and finite Reynolds number effects. This aspect plays an important role in the general lack of agreement between grid turbulence experiments and numerical simulations. On the other hand, the statistical quantities associated with the behaviour of the spectrum in the inertial region are only marginally affected by saturation. These results suggest new guidelines for the interpretation of experimental and direct numerical simulation studies.
Explaining how group model building supports enduring agreement
Authors: Scott Rodney James
Published: April 2017

System dynamics models are typically used to simulate the behaviour of the problem system under discussion environment, to help understand and solve complex problems. Group model building is a social process for including client groups in the system dynamics modelling process. Recent evidence suggests group model building is useful in supporting durable group decisions by supporting the mental models of participants to become more aligned. There have been several mechanisms proposed to explain these effects. This paper creates a combined model that links the five best-supported mechanisms. The combined model suggests five core conditions of group model building that contributes to its success: completing a structured task, producing a tangible artefact, representing system complexity, the portrayal of causal links, and easy modification or transformation of the artefact by participants. Practitioners are encouraged to use group decision approaches that integrate these conditions.