bluuebunny/crossref_metadata_2025 huggingface dataset:
Study on wetting deformation characteristics of coarse granular materials and its simulation in core‐wall rockfill dams
Authors: Zhou Xiongxiong , Chi Shichun , Wang Maohua , Jia Yufeng
Published: January 2020

The wetting deformation of coarse granular materials is often considered to be an important cause of the core wall rockfill dam cracks during impounding. By analyzing existing research results, this paper proposes a hyperbolic relationship between the wetting axial strain and wetting stress level and puts forwards a warped surface relationship among spherical stress, shear stress, and the ratio of wetting volumetric strain to wetting axial strain. To illustrate its practicability, the wetting strain model's parameter determination process is introduced and the rockfill materials wetting parameters are determined using the triaxial wetting test data. Moreover, the collapse settlement of Guanyinyan rockfill dam during first impounding is numerically simulated using the proposed method to calculate rockfill wetting deformation and verified by field measurements and monitoring data. The results show that the calculative method of wetting deformation proposed in this paper is reasonable and practical; the wetting deformation of upstream rockfill materials would cause an adverse deformation trend, which may lead to crack occurrence at the upstream slope and dam crest; and the Guanyinyan rockfill dam cracks on the top of junction mainly caused by the wetting deformation of upstream rockfill.
Advanced single voxel 1H magnetic resonance spectroscopy techniques in humans: Experts' consensus recommendations
Authors: Öz Gülin , Deelchand Dinesh K. , Wijnen Jannie P. , Mlynárik Vladimír , Xin Lijing , Mekle Ralf , Noeske Ralph , Scheenen Tom W.J. , Tkáč Ivan ,   the Experts' Working Group on Advanced Single Voxel H MRS
Published: January 2020

Conventional proton MRS has been successfully utilized to noninvasively assess tissue biochemistry in conditions that result in large changes in metabolite levels. For more challenging applications, namely, in conditions which result in subtle metabolite changes, the limitations of vendor‐provided MRS protocols are increasingly recognized, especially when used at high fields (≥3 T) where chemical shift displacement errors, B0 and B1 inhomogeneities and limitations in the transmit B1 field become prominent. To overcome the limitations of conventional MRS protocols at 3 and 7 T, the use of advanced MRS methodology, including pulse sequences and adjustment procedures, is recommended. Specifically, the semiadiabatic LASER sequence is recommended when TE values of 25‐30 ms are acceptable, and the semiadiabatic SPECIAL sequence is suggested as an alternative when shorter TE values are critical. The magnetic field B0 homogeneity should be optimized and RF pulses should be calibrated for each voxel. Unsuppressed water signal should be acquired for eddy current correction and preferably also for metabolite quantification. Metabolite and water data should be saved in single shots to facilitate phase and frequency alignment and to exclude motion‐corrupted shots. Final averaged spectra should be evaluated for SNR, linewidth, water suppression efficiency and the presence of unwanted coherences. Spectra that do not fit predefined quality criteria should be excluded from further analysis. Commercially available tools to acquire all data in consistent anatomical locations are recommended for voxel prescriptions, in particular in longitudinal studies. To enable the larger MRS community to take advantage of these advanced methods, a list of resources for these advanced protocols on the major clinical platforms is provided. Finally, a set of recommendations are provided for vendors to enable development of advanced MRS on standard platforms, including implementation of advanced localization sequences, tools for quality assurance on the scanner, and tools for prospective volume tracking and dynamic linear shim corrections.
Cover Image, Volume 69, Issue 2
Authors: Peng Si , Wang Qiu‐yue , Xiao Xue , Wang Rui , Lin Juan , Zhou Qing‐han , Wu Li‐na
Published: January 2020

The cover image is based on the Research Article Redox‐responsive PEI‐coated magnetic iron oxide nanoparticles for controllable gene delivery and magnetic resonance imaging by Si Peng et al., https://doi.org/10.1002/pi.5943.

image

Cover image © Qinghan Zhou Images.
Controllable embedding of size‐selected copper nanoparticles into polymer films
Authors: Bonde Hans Christian , Fojan Peter , Popok Vladimir N.
Published: January 2020

The ability to control the extent of metal nanoparticle (NP) embedding into polymer films has attracted attention for applications in quite a few research branches. In this study, the behavior of size‐selected copper NPs produced by the gas aggregation method and deposited on poly(methyl methacrylate) and polystyrene films is studied under thermal annealing above and below the glass transition temperature. Several important tendencies of the embedding dynamics in terms of dependence on NP size, annealing temperature, and time, as well as the type of polymer, are found and analyzed. Physical models explaining particle behavior and allowing the elaboration of practical recommendations on the controllable embedding of metal NPs into polymer films are suggested.
Physiologically‐Based Pharmacokinetic Modeling for Predicting Drug Interactions of a Combination of Olanzapine and Samidorphan
Authors: Sun Lei , von Moltke Lisa , Rowland Yeo Karen
Published: January 2020

A combination of the antipsychotic olanzapine and the opioid receptor antagonist samidorphan (OLZ/SAM) is intended to provide the antipsychotic efficacy of olanzapine while mitigating olanzapine‐associated weight gain. As cytochrome P450 (CYP) 1A2 and CYP3A4 are the major enzymes involved in metabolism of olanzapine and samidorphan, respectively, physiologically‐based pharmacokinetic (PBPK) modeling was applied to predict any drug‐drug interaction (DDI) potential between olanzapine and samidorphan or between OLZ/SAM and CYP3A4/CYP1A2 inhibitors/inducers. A PBPK model for OLZ/SAM was developed and validated by comparing model‐simulated data with observed clinical study data. Based on model‐based simulations, no DDI between olanzapine and samidorphan is expected when administered as OLZ/SAM. CYP3A4 inhibition is predicted to have a weak effect on samidorphan exposure and negligible effect on olanzapine exposure. CYP3A4 induction is predicted to reduce both samidorphan and olanzapine exposure. CYP1A2 inhibition or induction is predicted to increase or decrease, respectively, olanzapine exposure only.
Inductively Coupled Plasma Chemical Vapor Deposition for Silicon‐Based Technology Compatible with Low‐Temperature (≤220 °C) Flexible Substrates
Authors: Yang Kai , De Sagazan Olivier , Pichon Laurent , Salaün Anne-Claire , Coulon Nathalie
Published: January 2020

Herein, an inductively coupled plasma chemical vapor deposition (CVD) (ICP‐CVD) technique is adopted for deposition of silicon dioxide and silicon thin films to fabricate metal–oxide–semiconductor (MOS) capacitors and thin film transistors (TFTs). Prior to the fabrication and characterization of the TFTs, C–V measurements and breakdown tests are conducted on MOS capacitors based on silicon dioxide deposited under temperatures as low as 20 °C. The breakdown field of 9 MV cm−1 is validated afterward, which implies the good electrical insulating property for acting as a gate insulator and the feasibility of the TFTs. After going through forming gas and thermal annealing with the highest temperature of 220 °C, the TFTs yield good gate insulating properties, a threshold voltage of 3.7 V, an on/off ratio of 6.4 × 102, field effect mobility of 1.2 cm2 (V s)−1, and a subthreshold slope of 3.9 V dec−1. They show promising electrical properties under such a low‐temperature fabrication process using ICP‐CVD technique compatible for silicon electronics using low‐cost flexible substrates.
What matters most? Different stakeholder perspectives on estimands for an invented case study in COPD
Authors: Keene Oliver N. , Ruberg Stephen , Schacht Alexander , Akacha Mouna , Lawrance Rachael , Berglind Anna , Wright David
Published: January 2020

In drug development, we ask ourselves which population, endpoint and treatment comparison should be investigated. In this context, we also debate what matters most to the different stakeholders that are involved in clinical drug development, for example, patients, physicians, regulators and payers. With the publication of draft ICH E9 addendum on estimands in 2017, we now have a common framework and language to discuss such questions in an informed and transparent way. This has led to the estimand discussion being a key element in study development, including design, analysis and interpretation of a treatment effect. At an invited session at the 2018 PSI annual conference, PSI hosted a role‐play debate where the aim of the session was to mimic a regulatory and payer scientific advice discussion for a COPD drug. Including role‐play views from an industry sponsor, a patient, a regulator and a payer. This paper presents the invented COPD case‐study design and considerations relating to appropriate estimands are discussed by each of the stakeholders from their differing viewpoints with the additional inclusion of a technical (academic) perspective. The rationale for each perspective on approaches for handling intercurrent events is presented, with a key emphasis on the application of while‐on‐treatment and treatment policy estimands in this context. It is increasingly recognised that the treatment effect estimated by the treatment policy approach may not always be of primary clinical interest and may not appropriately communicate to patients the efficacy they can expect if they take the treatment as directed.
The evaluation of FY4A's Geostationary Interferometric Infrared Sounder (GIIRS) long‐wave temperature sounding channels using the GRAPES global 4D‐Var
Authors: Yin Ruoying , Han Wei , Gao Zhiqiu , Di Di
Published: January 2020

The theory of classical variational assimilation assumes that biases are unbiased Gaussian. This article investigates the bias characteristic estimate and the bias correction of Geostationary Interferometric Infrared Sounder (GIIRS) on board the FY‐4A satellite. Quality‐control procedures for GIIRS long‐wave temperature channels brightness temperature include cloud detection based on the Advanced Geosynchronous Radiation Imager (AGRI) and outlier removal. The mean biases for most channels are within ±2 K after quality control except for the contaminated channels. Statistical evaluation of the first‐guess departures of GIIRS observations in GRAPES (Global/Regional Assimilation and Prediction Enhanced System) global 4D‐Var reveal that biases for the long‐wave temperature channels depend on fields of view (FOVs) and latitudinal distribution. Additionally, the diurnal variation of biases is obvious only for the upper tropospheric channels, and the biases for high tropospheric channels are smaller than the biases for low tropospheric channels. Finally, off‐line bias correction that was used in this study accounts for the field‐of‐regard (FOR) dependence and the diurnal variation bias characteristics of GIIRS. After bias correction, the results show that biases of long‐wave temperature sounding channels are reduced to ±0.02 K, and the standard deviations are less than 1 K except for the contaminated channels. The probability density function of the differences between observations and simulations for some common assimilation channels is closer to the unbiased Gaussian distribution.
High‐gain nonlinear observer‐based impedance control for deformable object cooperative teleoperation with nonlinear contact model
Authors: Lu Zhenyu , Huang Panfeng , Liu Zhengxiong
Published: January 2020

Unmeasurable object deformation and local communication time delays between the slave robots influence the manipulation effect for multirobot multioperator teleoperation. In this article, a distributed control method based on high‐gain nonlinear observer, interactive identification, and impedance control is proposed for this problem. First, we use Hunt‐Crossley contact model and deduce the desired synchronizing object state in cooperative teleoperation. Second, an impedance item expressed by the internal position errors is presented to decrease object position tracking errors. For the unmeasurable object deformation, an interactive identification method is proposed for estimating unknown variables. Third, we consider both varying communication time delays and local time delays in the slave side. Two mirror high‐gain nonlinear observers are designed for estimating other slave robots' real‐time state. Finally, we build the system controllers and prove the stability of the closed‐loop system and the boundless of estimating errors using Lyapunov functions. Comparable simulation results executed by the physical system present that the position and internal force tracking errors of the object decrease in the designated cooperative tasks.
Spectral properties and microstructure of sputtered WOx films for solar conversion applications
Authors: Kong Linggang , Fan DuoWang , Wang Wei , Wang Chengbing
Published: January 2020

Tungsten oxides (WOx) films have gained promising attention in terms of selective solar absorption due to its high intrinsic absorption properties. We fabricated a series of single‐layer WOx films on aluminum substrates by a magnetron sputtering system. The optical absorption properties of the film were investigated by spectrophotometer and ellipsometry. We found that the optical properties of the film were very sensitive to the change of the thickness. The result showed the highest α value can reach up 0.82 with the thickness of 26 nm at 0.6 Pa or 70 nm at 1.5 Pa, and both ε values was around 0.05, indicating the high spectral selectivity properties. The different reflectance evolutions presented a wide range of color appearances, such as yellow, reddish, cyan, and blue. Moreover, the surface morphologies and phase structures of single‐layer WOx films were investigated by SEM, XRD, and Raman. A WOx/SiO2 solar selective absorber coating indicated that the as‐obtained WOx film was a promising application in solar‐thermal conversion.
Subcritical Water Extraction of Sesquiterpene Lactones from Inula racemose
Authors: Chi Xiaofeng , Zhang Guoying , Chen Shilong
Published: January 2020

Inula racemose, a traditional Tibetan medicine with strong antifungal and anti‐inflammatory activities, contains large amounts of sesquiterpene lactones. In the current study, subcritical water extraction was employed for the efficient extraction sesquiterpene lactones from I. racemose. Various parameters, such as extraction time (23.2‐56.8 min), temperature (129.5‐230.5 °C) and SW flow rate (1.3‐4.7 mL/min) was investigated for optimizing the recovery of the targeted compounds. The optimal conditions for SWE were determined as follows: extraction time of 45 min, extraction temperature of 190 °C, and SW flow rate of 3.0 mL/min, and a recovery of 71.97% was achieved. Four sesquiterpene lactone isomers were separated by prep‐HPLC from the SWE extract and identified as igalan, isoalantolactone, alantolactone, and alloantolactone. A comparison of SWE with traditional extraction technologies showed that subcritical water could be a green and efficient substitution for the extraction of sesquiterpene lactones from I. racemose.
Convenient Synthesis of Dihydropyridine and Dihydropyrimidinethione Derivatives Using a Porphyrin Cored G1 PAMAM Dendrimer as a Homogeneous Catalyst
Authors: Avudaiappan G. , Unnikrishnan V. , Sreekumar K.
Published: January 2020

Porphyrin cored poly(amidoamine) (G1 POR‐PAMAM) dendrimer based simple, mild, and selective homogeneous base catalyst was successfully synthesized. It was characterized by different spectral studies including UV‐Vis, FT‐IR, 1H NMR and 13C NMR. The G1 POR‐PAMAM was a very selective and efficient organocatalyst capable of promoting chemical reactions in an environment friendly way with high efficiency. The product selective property of G1 POR‐PAMAM was mainly studied in Biginelli andHantzschpyridine synthesis reactions. The G1 POR‐PAMAM catalyst was acting as a chemical switch for the selective synthesis of pyridine and pyrimidine derivatives exclusively. It was a convenient, green and efficient procedure for the exclusive synthesis of 1,4‐dihydropyridine, or 3,4‐ dihydropyrimidin‐2(1H)‐thione derivatives using the three‐component coupling reaction of aldehydes, ethylacetoacetate and ammonium thiocyanate. A variety of these compounds were produced in single step by the use of different starting materials. Within 45 minutes, the products were obtained with high yield (92‐99%). The catalyst could be reused upto six reaction cycles without significant loss of its catalytic activity.
Low‐Cost and Scalable Fabrication of Hierarchically Porous N‐Doped Carbon for Energy Storage and Conversion Application
Authors: Sun Zixu , Li Kaibing , Wee Koh See , Jiao Lishi
Published: January 2020

In this work, we successfully synthesize a hierarchical porous N‐doped carbon material via a low‐cost, facile and scalable spray‐drying method followed with subsequent pyrolysis. This unique material delivers excellent electrochemical properties in lithium‐ion batteries (LIBs) and sodium‐ion batteries (SIBs) with high reversible capacity and long cycle life and high selectivity for CO2 electrochemical reduction. The good electrochemical performance results from the novel hierarchical porous structure, which is in favor of electrolyte penetration, electron transfer, and structural stability. Furthermore, the porous N‐doped carbon can also support abundant active sites to tailor the physicochemical properties of the body material. The electrode shows good electrochemical properties with reversible capacities of 212.2 mAh g−1 after 1800 cycles for LIBs and 205 mAh g−1 after 200 cycles for SIBs, and a highest faradaic efficiency (FE) of 81.3 % for CO2 reduction. This facile, low‐cost and scalable fabrication process makes the novel hierarchical carbon material as a solid candidate for energy storage and conversion.
Catalytic Oligomerization of Isobutyl Alcohol to Hydrocarbon Liquid Fuels over Acidic Zeolite Catalysts
Authors: Guo Xiaoyu , Guo Lisheng , Suzuki Yuichi , Wu Jinhu , Yoneyama Yoshiharu , Yang Guohui , Tsubaki Noritatsu
Published: January 2020

Catalytic isobutyl alcohol oligomerization to generate hydrocarbon liquid fuels over zeolite has been investigated over H−Y, SAPO‐34, H‐MOR zeolite and Al‐MCM‐41 catalysts, as a new way to direct conversion of isobutyl alcohol to hydrocarbon liquid fuels, considering the fact that isobutyl alcohol can be obtained from biomass by microbes. In this study, all of the zeolite samples showed good reactivity, especially H‐MOR, achieving 94 % conversion of isobutyl alcohol and 63 % selectivity of C5+ liquid fuels in all products. The effects of reaction conditions including reaction temperature and reaction time were also discussed. The physicochemical properties of the catalysts were characterized by XRD, Nitrogen adsorption‐desorption, NH3‐TPD, TG/DTA, and GS/MS. The reaction system discussed here involves two reactions, i) isobutyl alcohol dehydration reaction via a typical acid catalysis, ii) a polymerization reaction of small molecules into large ones, according to the experimental and characterization results, the pore size and acid property of the zeolite are the two main factors controlling this catalytic dehydration and oligomerization reaction.
Facile, High‐Yielding Synthesis of 4‐Functionalised 1,2,3‐Triazoles via Amino‐ and Aryloxycarbonylation
Authors: Szuroczki Péter , Molnár Levente , Dörnyei Ágnes , Kollár László
Published: January 2020

4‐Iodo‐1,2,3‐triazoles were synthesised via azide‐alkyne cycloaddition of alkynyl Grignard reagent and benzyl azide followed by iodination reaction. The aminocarbonylation and aryloxycarbonylation of 4‐iodo‐1,2,3‐triazoles were carried out in the presence of various N‐ and O‐nucleophiles, resulting in the corresponding triazole‐based 4‐carboxamides and 4‐esters, respectively. Both high‐yielding reactions were carried out under mild conditions (atmospheric CO pressure, 70 °C).
Horizontal‐, Vertical‐, and Cross‐Conjugated Small Molecules: Conjugated Pathway‐Performance Correlations along Operation Mechanisms in Ternary Non‐Fullerene Organic Solar Cells
Authors: Lee Sang Myeon , Kumari Tanya , Lee Byongkyu , Cho Yongjoon , Lee Jungho , Oh Jiyeon , Jeong Mingyu , Jung Sungwoo , Yang Changduk
Published: January 2020

A family of the SM‐axis series based on benzo[1,​2‐​b:4,​5‐​b′]​dithiophene and 3‐ethylrhodanine (RD) units with structurally different π‐conjugation systems are synthesized as a means to understand the structure–property relationship of conjugated pathways in ternary non‐fullerene organic solar cells (NF‐OSCs) as a third component. The optical and electrochemical properties of the SM‐axis are highly sensitive both to the functionalized direction and to the number of RD groups. Enhanced power conversion efficiencies (PCEs) of over 11% in ternary devices are obtained by incorporating optimal SM‐X and SM‐Y contents from PBDB‐T:ITIC binary NF‐OSCs, while a slightly lower PCE is observed with the addition of SM‐XY. The results of in‐depth studies using various characterization techniques demonstrate that working mechanisms of SM‐axis‐based ternary NF‐OSCs are distinctly different from one another: an energy‐transfer mechanism with an alloy‐like model for SM‐X, a charge transfer with the same model for SM‐Y, and an energy transfer without such a structure for SM‐XY. As extension of the scope, a SM‐X‐based ternary NF‐OSC in the PM6:IT4F system also shows a greatly enhanced PCE of over 13%. The findings provide insights into the effects of conjugated pathways of organic semiconductors on mechanisms of ternary NF‐OSCs, advancing the understanding for synthetic chemists, materials engineers, and device physicists.
Recent Advances of Metal‐Oxide Photoanodes: Engineering of Charge Separation and Transportation toward Efficient Solar Water Splitting
Authors: Xiao Mu , Luo Bin , Wang Zhiliang , Wang Songcan , Wang Lianzhou
Published: January 2020

Photoelectrochemical (PEC) water splitting has witnessed rapid development because of the potential of converting solar energy into renewable fuels. Photoelectrodes and electrolytes are two basic components for a PEC system. Metal‐oxide photoanodes have been the most popular electrode candidates because of their excellent performance, good stability, abundance, and cost‐effective features. However, metal‐oxide photoanodes suffer from serious charge recombination due to the intrinsically poor electrochemical properties. Therefore, intensive research effort has been devoted to solving these challenges. A variety of effective strategies have been developed, including the construction of nanostructures, introduction of dopants, control of crystal facets, design of junctions, and modification of interfaces. Moreover, it is demonstrated that the combination of multiple strategies is much more efficient than a single one to suppress charge recombination. Herein, the recent advances in metal‐oxide photoanodes for PEC water oxidation are summarized, mainly focusing on the engineering of charge separation and transportation process. At the end of this Review, some perspectives and outlooks for the development and design of metal‐oxide photoanodes are also proposed, hoping to shed light on the rapid growth of this area in the future.
Understanding the Interplay of Transport‐Morphology‐Performance in PBDB‐T‐Based Polymer Solar Cells
Authors: Zhang Qilin , Yuan Xin , Feng Yifeng , Larson Bryon W. , Su Gregory M. , Maung Maung Yin , Rujisamphan Nopporn , Li Youyong , Yuan Jianyu , Ma Wanli
Published: January 2020

Polymer–polymer blends have been reported to exhibit exceptional thermal and ambient stability. However, power conversion efficiencies (PCEs) from devices using polymeric acceptors have been recorded to be significantly lower than those based on conjugated molecular acceptors. Herein, two organic nonfullerene bulk heterojunction (BHJ) blends ITIC:PBDB‐T and N2200:PBDB‐T, together with their fullerene counterpart, PCBM:PBDB‐T, are adopted to understand the effect of electron acceptors on device performance. Free charge carrier properties using time‐resolved microwave conductivity (TRMC) measurements are comprehensively investigated. The nonfullerene devices show an improved PCE of 10.06% and 6.65% in the ITIC‐ and N2200‐based cells, respectively. In comparison, the PCBM:PBDB‐T‐based devices yield a PCE of 5.88%. The optimal N2200:PBDB‐T produced the highest TRMC mobility, longest lifetime, and greatest free‐carrier diffusion length. It is found that such phenomena can be associated with the unfavorable morphology of the all‐polymer BHJ microstructure. In contrast, the solar cells using either the PCBM or ITIC acceptors display a more balanced donor and acceptor phase separation, leading to more efficient free‐carrier separation and transport in the operating device. By sacrificing efficiency for superior stability, it is shown that the improved structure in all‐polymer blend can deliver a more stable morphology under thermal stress.
Social immunology: A theory of the immune processes of social systems
Authors: Tosini Domenico
Published: January 2020

This article adds to the literature on system research by providing a comprehensive analysis of the immune processes for the social system of society, focusing on conflicts and law as the main components. Social systems are conceptualized as self‐reproducing units based on communication, with individuals constituting separate entities, namely, the human environment of society. Processes of social immunization concern individuals' perception of the social costs of expectations and their consequent reactions, which can give rise to ecological tensions between social systems and the human environment. Individuals' reactions to social costs are problems that social systems should deal with communicatively to guarantee their own reproduction. Conflicts contribute to immune processes by channeling the perception of social costs into specific communicative forms, such as social movements. Whereas legal procedures are the main settings in which social systems are immunized from the costly continuation of disputes, which would interfere in the social autopoiesis.
Ligand binding free energy and kinetics calculation in 2020
Authors: Limongelli Vittorio
Published: January 2020

Ligand/protein binding (LPB) is a major topic in medicine, chemistry and biology. Since the advent of computers, many scientists have put efforts in developing theoretical models that could decode the alphabet of the LPB interaction. The success of this task passes by the resolution of the molecular mechanism of LPB. In the past century, major attention was dedicated to the thermodynamics of LPB, while more recent studies have revealed that ligand (un)binding kinetics is at least as important as ligand binding thermodynamics in determining the drug in vivo efficacy. In the present review, we introduce the most widely used computational methods to study LPB thermodynamics and kinetics. It is important to say that no method outperforms another, they all have pros and cons and the choice of the user should take carefully into account the system under investigation, the available structural and experimental data, and the goal of the research. A perspective on future directions of method development and research on LPB concludes the discussion.

This article is categorized under:

Molecular and Statistical Mechanics > Free Energy Methods

Structure and Mechanism > Computational Biochemistry and Biophysics

Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods
Synthesis and Structures of Four Metal‐Organic Coordination Compounds with Isomeric Tripodal Ligands
Authors: Qi Zhao‐Peng , Xu Wen , Diao Xiang‐Yang , Li Liang‐Qing , Chen Lei
Published: January 2020

Four new metal‐organic coordination compounds [Ni(L4)2](ClO4)2·2H2O (1), [Cu2(L4)2(H2O)2(Cl)](Cl)3·5H2O (2), [Cu2(L3)2(H2O)(Cl)](Cl)2·(NO3)·6H2O (3), and [Cu(L3)(H2O)(NO3)](NO3)·H2O (4), were synthesized and characterized by X‐ray crystallography with two isomeric tripodal ligands N1‐(2‐amino‐ethyl)‐N1‐pyridin‐3‐ylmethyl‐ethane‐1,2‐diamine (L3) and N1‐(2‐amino‐ethyl)‐N1‐pyridin‐4‐ylmethyl‐ethane‐1,2‐diamine (L4), respectively. It was found that coordination compound 1 exhibits mononuclear structure, and coordination compound 2 displays a one dimensional (1D) zigzag chain structure. Coordination compound 3 shows interesting cyclic hexanuclear structure, whereas coordination compound 4 is a 1D zigzag chain structure. The results indicate that metal ions, organic ligands, and anions have remarkable influence on the formation and structures of the coordination compounds.
Anatomische Herausforderungen der Schaumsklerosierung von Varizen
Authors: Kahle B.
Published: January 2020

Hintergrund

Die Schaumsklerosierungstherapie ist eine etablierte Methode zur Ausschaltung von Varizen unterschiedlichsten Kalibers.

Methode

Zur Beantwortung der Frage, ob individuelle anatomische Besonderheiten eine Limitierung der Schaumsklerosierung darstellen können, erfolgte eine Sichtung der Literatur.

Ergebnisse

Als anatomische Herausforderung für eine Schaumsklerosierung wurden die Behandlung großkalibriger pudendaler Varizen sowie die Sklerosierung relevanter Varizen bei Patienten mit chronischem Lymphödem und die Behandlung von stark sezernierenden Lymphfisteln herausgestellt.

Schlussfolgerung

Die Schaumsklerosierung gilt auch bei anatomischen Herausforderungen als Therapie der Wahl zur Ausschaltung relevanter Varizen. Sie stellt dabei eine sichere und effiziente Therapieform dar.
Clinical relevance of systemic monocytic-MDSCs in patients with metastatic breast cancer
Authors: Bergenfelz Caroline , Roxå Anna , Mehmeti Meliha , Leandersson Karin , Larsson Anna-Maria
Published: January 2020

The overall aim of this prospective study was to delineate the role of monocytic myeloid-derived suppressor cells (Mo-MDSCs) in patients with metastatic breast cancer (MBC). MDSCs are a heterogeneous group of immunosuppressive cells often enriched in different malignancies which hold prognostic and predictive value for clinical outcomes. Here, we assessed the clinical significance of Mo-MDSCs in 54 patients with de novo or distant recurrent MBC. We show that high levels of Mo-MDSCs significantly correlated with de novo MBC (metastatic disease at initial diagnosis), estrogen receptor (ER) negativity, and liver- and bone metastasis. A trend towards an association between high levels of Mo-MDSCs and survival (P = 0.053) was also found in patients with distant recurrent ER-positive MBC. We therefore propose that an increased population of Mo-MDSCs may be related to the metastatic or immunoregulatory switch associated with transition to a more systemic disease. Our data imply that high levels of systemic Mo-MDSCs represent patients with more aggressive disease and worse outcome.
The Effect of Immunosuppression on Emergency Colectomy Outcomes: A Nationwide Retrospective Analysis
Authors: El Hechi Majed W. , Lee Jae Moo , Naar Leon , El Moheb Mohamad , Kokoroskos Nikolaos , Velmahos George C. , Saillant Noelle N. , Kaafarani Haytham M. A. , Mendoza April E.
Published: January 2020

Background

The impact of immunosuppression on the outcomes of emergent surgery remains poorly described. We aimed to quantify the impact of chronic immunosuppression on outcomes of patients undergoing emergent colectomy (EC).

Methods

The Colectomy‐Targeted ACS‐NSQIP database 2012–2016 was queried for patients who underwent colectomy for an emergent indication. As per NSQIP, chronic immunosuppression was defined as the use of corticosteroid or immunosuppressant medication within the prior 30 days. Patients undergoing EC for any indication were divided into two groups: immunosuppressant use (IMS) and no immunosuppressant use (NIS). Patients were propensity‐score‐matched on demographics, comorbidities, preoperative laboratory values, and operative variables in a 1:1 ratio to control for confounding factors. The primary outcome was 30‐day mortality. Secondary outcomes included overall 30‐day morbidity, individual postoperative complications (e.g., wound dehiscence, anastomotic leak, and sepsis), and hospital length of stay.

Results

Out of a total of 130,963 patients, 17,707 patients underwent an EC, of which 15,422 were NIS and 2285 were IMS. Totally, 2882 patients were matched (1441 NIS; 1441 IMS). The median age was 66 [IQR 56–76]; 56.8% were female; patients more frequently underwent a diversion procedure rather than primary anastomosis (68.4% vs 31.6%). Overall, as compared to NIS, IMS patients had higher 30‐day mortality (21.4% vs 18.5%, p = 0.045) and overall morbidity (79.7% vs 75.7%, p = 0.011). Particularly, IMS patients had increased rates of unplanned intubations (11.5% vs 7.9%, p = 0.001), wound dehiscence (5.7% vs 3.5%, p = 0.006), progressive renal insufficiency 2.2% vs 1.2%, p = 0.042), pneumonia (12.6% vs 10.0%, p = 0.029), and longer median hospital length of stay [12.0 (8.0–21.0) vs 11.0 (7.0–19.0), p < 0.001] as compared to NIS patients.

Conclusions

Chronic immunosuppression is independently associated with a significant and quantifiable increase in 30‐day mortality and complications for patients undergoing EC. Our results provide the emergency surgeon with quantifiable risk estimates that can help guide better patient counseling while setting reasonable expectations.
Correction to: Exploring the association between whole blood Omega-3 Index, DHA, EPA, DPA, AA and n-6 DPA, and depression and self-esteem in adolescents of lower general secondary education
Authors: van der Wurff I. S. M. , von Schacky C. , Bergeland T. , Leontjevas R. , Zeegers M. P. , Kirschner P. A. , de Groot R. H. M.
Published: January 2020

The original version of this article unfortunately contained a mistake. Title was incorrect.
Heart valve isogeometric sequentially-coupled FSI analysis with the space–time topology change method
Authors: Terahara Takuya , Takizawa Kenji , Tezduyar Tayfun E. , Bazilevs Yuri , Hsu Ming-Chen
Published: January 2020

Heart valve fluid–structure interaction (FSI) analysis is one of the computationally challenging cases in cardiovascular fluid mechanics. The challenges include unsteady flow through a complex geometry, solid surfaces with large motion, and contact between the valve leaflets. We introduce here an isogeometric sequentially-coupled FSI (SCFSI) method that can address the challenges with an outcome of high-fidelity flow solutions. The SCFSI analysis enables dealing with the fluid and structure parts individually at different steps of the solutions sequence, and also enables using different methods or different mesh resolution levels at different steps. In the isogeometric SCFSI analysis here, the first step is a previously computed (fully) coupled Immersogeometric Analysis FSI of the heart valve with a reasonable flow solution. With the valve leaflet and arterial surface motion coming from that, we perform a new, higher-fidelity fluid mechanics computation with the space–time topology change method and isogeometric discretization. Both the immersogeometric and space–time methods are variational multiscale methods. The computation presented for a bioprosthetic heart valve demonstrates the power of the method introduced.
Mitochondrial DNA mutations in renal disease: an overview
Authors: Govers Larissa P. , Toka Hakan R. , Hariri Ali , Walsh Stephen B. , Bockenhauer Detlef
Published: January 2020

Kidneys have a high energy demand to facilitate the reabsorption of the glomerular filtrate. For this reason, renal cells have a high density of mitochondria. Mitochondrial cytopathies can be the result of a mutation in both mitochondrial and nuclear DNA. Mitochondrial dysfunction can lead to a variety of renal manifestations. Examples of tubular manifestations are renal Fanconi Syndrome, which is often found in patients diagnosed with Kearns-Sayre and Pearson’s marrow-pancreas syndrome, and distal tubulopathies, which result in electrolyte disturbances such as hypomagnesemia. Nephrotic syndrome can be a glomerular manifestation of mitochondrial dysfunction and is typically associated with focal segmental glomerular sclerosis on histology. Tubulointerstitial nephritis can also be seen in mitochondrial cytopathies and may lead to end-stage renal disease. The underlying mechanisms of these cytopathies remain incompletely understood; therefore, current therapies focus mainly on symptom relief. A better understanding of the molecular disease mechanisms is critical in order to improve treatments.
IoTEF: A Federated Edge-Cloud Architecture for Fault-Tolerant IoT Applications
Authors: Javed Asad , Robert Jérémy , Heljanko Keijo , Främling Kary
Published: January 2020

The evolution of Internet of Things (IoT) technology has led to an increased emphasis on edge computing for Cyber-Physical Systems (CPS), in which applications rely on processing data closer to the data sources, and sharing the results across heterogeneous clusters. This has simplified the data exchanges between IoT/CPS systems, the cloud, and the edge for managing low latency, minimal bandwidth, and fault-tolerant applications. Nonetheless, many of these applications administer data collection on the edge and offer data analytic and storage capabilities in the cloud. This raises the problem of separate software stacks between the edge and the cloud with no unified fault-tolerant management, hindering dynamic relocation of data processing. In such systems, the data must also be preserved from being corrupted or duplicated in the case of intermittent long-distance network connectivity issues, malicious harming of edge devices, or other hostile environments. Within this context, the contributions of this paper are threefold: (i) to propose a new Internet of Things Edge-Cloud Federation (IoTEF) architecture for multi-cluster IoT applications by adapting our earlier Cloud and Edge Fault-Tolerant IoT (CEFIoT) layered design. We address the fault tolerance issue by employing the Apache Kafka publish/subscribe platform as the unified data replication solution. We also deploy Kubernetes for fault-tolerant management, combined with the federated scheme, offering a single management interface and allowing automatic reconfiguration of the data processing pipeline, (ii) to formulate functional and non-functional requirements of our proposed solution by comparing several IoT architectures, and (iii) to implement a smart buildings use case of the ongoing Otaniemi3D project as proof-of-concept for assessing IoTEF capabilities. The experimental results conclude that the architecture minimizes latency, saves network bandwidth, and handles both hardware and network connectivity based failures.
Use of genetic markers for the detection of off-types for DUS phenotypic traits in the inbreeding crop, barley
Authors: Saccomanno Benedetta , Wallace Margaret , O’Sullivan Donal M. , Cockram James
Published: January 2020

Detection of crop off-types is of interest for multiple uses, including the assessment of uniformity for new plant variety applications during distinctness, uniformity and stability (DUS) testing for the awarding of plant breeders’ rights (PBR). Here, we investigate whether genetic markers, in this case Kompetitive Allele-Specific PCR (KASP), can be used for the identification off-types for phenotypes assessed for DUS in the inbreeding cereal crop, barley (Hordeum vulgare). To demonstrate proof of principle, KASP markers diagnostic for phenotypic expression of nine DUS phenotypes, and DNA from two barley varieties (‘Pelican’ and ‘Felicie’) carrying contrasting alleles at each marker were used. We found that for the majority of markers, it was possible to robustly call alleles down to template DNA concentrations of 2 ng, but not ≤ 0.2 ng. When used in mixtures of DNA consisting of ‘Felicie’ DNA spiked with different concentrations of ‘Pelican’ DNA, robust allele calling was possible in DNA mixtures down to 18 ng:2 ng. Collectively, this demonstrates that where diagnostic markers are available, molecular identification of a single off-type for a given DUS trait within a bulk of ten individuals should be possible. We validated this assumption, with all of the diagnostic genetic markers investigated found to robustly detect DUS off-types at a frequency of 10% in DNA extracted from tissue collected from pools of 10 individuals. Ultimately, this work demonstrates that, where diagnostic polymorphisms are known for DUS traits, KASP markers should be able to robustly detect off-types or cross-contamination within DNA samples from a diploid inbred species down to 10%. While just two varieties that contrasted for the eight DUS targeted were investigated in this study, as the markers used are diagnostic for their relevant phenotype (or a proportion of the variation observed for that phenotype), in theory the approach should be valid for any variety studied—although the introduction of novel alleles via spontaneous mutation or more exotic germplasm pools may mean that marker sets would need to be periodically added to or updated. However, we nevertheless demonstrate the principle that, for a subset of DUS traits, molecular markers can now be robustly used as a tool towards determining all three components of the DUS testing process in barley. These results are relevant for the assessment of varietal uniformity by crop breeders, crop testing authorities and germplasm maintenance, as well as highlighting the potential use of bulk samples rather than individual plant samples for assessment of distinctness by molecular methods.
Mutual Explanations for Cooperative Decision Making in Medicine
Authors: Schmid Ute , Finzel Bettina
Published: January 2020

Exploiting mutual explanations for interactive learning is presented as part of an interdisciplinary research project on transparent machine learning for medical decision support. Focus of the project is to combine deep learning black box approaches with interpretable machine learning for classification of different types of medical images to combine the predictive accuracy of deep learning and the transparency and comprehensibility of interpretable models. Specifically, we present an extension of the Inductive Logic Programming system Aleph to allow for interactive learning. Medical experts can ask for verbal explanations. They can correct classification decisions and in addition can also correct the explanations. Thereby, expert knowledge can be taken into account in form of constraints for model adaption.
A DFT investigation of the mechanisms of CO2 and CO methanation on Fe (111)
Authors: Kwawu Caroline R. , Aniagyei Albert , Tia Richard , Adei Evans
Published: January 2020

Insight into the detailed mechanism of the Sabatier reaction on iron is essential for the design of cheap, environmentally benign, efficient and selective catalytic surfaces for CO2 reduction. Earlier attempts to unravel the mechanism of CO2 reduction on pure metals including inexpensive metals focused on Ni and Cu; however, the detailed mechanism of CO2 reduction on iron is not yet known. We have, thus, explored with spin-polarized density functional theory calculations the relative stabilities of intermediates and kinetic barriers associated with methanation of CO2 via the CO and non-CO pathways on the Fe (111) surface. Through the non-CO (formate) pathway, a dihydride CO2 species (H2CO2), which decomposes to aldehyde (CHO), is further hydrogenated into methoxy, methanol and then methane. Through the CO pathway, it is observed that the CO species formed from dihydroxycarbene is not favorably decomposed into carbide (both thermodynamically and kinetically challenging) but CO undergoes associative hydrogenation to form CH2OH which decomposes into CH2, leading to methane formation. Our results show that the transformation of CO2 to methane proceeds via the CO pathway, since the barriers leading to alkoxy transformation into methane are high via the non-CO pathway. Methanol formation is more favored via the non-CO pathway. Iron (111) shows selectivity towards CO methanation over CO2 methanation due to differences in the rate-determining steps, i.e., 91.6 kJ mol−1 and 146.2 kJ mol−1, respectively.
Dynamic capacity balance between stripping and mining of a dragline stripping system
Authors: Xiao Shuangshuang , Dong Guowei , Wang Hongsheng
Published: January 2020

The reliability factors of a dragline stripping system were analyzed using system reliability theory to improve its reliability and ensure the stability of surface coal mine production. The relationship between the dragline scheduled stripping volume with both the weighted average thickness of the coal seam and the height of the blast casting bench was derived. The results show that the reliability of the dragline stripping system decreases with the weighted average thickness of the coal seam and increases with a reduced casting blast bench height and monthly raw coal production capacity. Furthermore, the dynamic monthly advance distance of the dragline stripping system was found, a new concept of the dragline stripping system reliability and measurement methodology were proposed, and a prediction model for the dragline production capacity was established using a generalized regression neural network. In addition, the steps and processes of the reliability were improved. The study on the Heidaigou surface mine shows that the height of the casting blast bench should be reduced to 10.5 m when its raw coal production capacity is improved from 20 to 30 Mt/a. During the normal production of surface coal, the system reliability can be improved by dynamically determining the weighted average coal seam thickness, accurately predicting the dragline production capacity, and taking other corresponding measures.
Delirium Café: interactive learning to enhance delirium care
Authors: Roitto Hanna-Maria , Aalto Ulla Liisa , Söderling Riikka , Laakkonen Marja-Liisa , Öhman Hanna
Published: January 2020

Purpose

The aim of Delirium Café was to try a new learning method to increase awareness of delirium and improve delirium care in an acute hospital setting in Helsinki, Finland.

Method

World Café—an active learning method, with four facilitators and four stations covering important aspects of delirium recognition and management, was used.

Results

22 junior doctors and 4 members of the senior staff participated in the event on 13th of March 2019, the World Delirium Awareness Day (WDAD). Nobody dropped out during the 1 h training. Feedback on the educational method was positive.

Conclusion

Delirium Café seems to be both feasible and applicable as a new interactive-learning method in postgraduate medical teaching.
Peridynamic Model for a Mindlin Plate Resting on a Winkler Elastic Foundation
Authors: Vazic Bozo , Oterkus Erkan , Oterkus Selda
Published: January 2020

In this study, a peridynamic model is presented for a Mindlin plate resting on a Winkler elastic foundation. In order to achieve static and quasi-static loading conditions, direct solution of the peridynamic equations is utilised by directly assigning inertia terms to zero rather than using widely adapted adaptive dynamic relaxation approach. The formulation is verified by comparing against a finite element solution for transverse loading condition without considering damage and comparing against a previous study for pure bending of a Mindlin plate with a central crack made of polymethyl methacrylate material having negligibly small elastic foundation stiffness. Finally, the fracture behaviour of a pre-cracked Mindlin plate rested on a Winkler foundation subjected to transverse loading representing a floating ice floe interacting with sloping structures. Similar fracture patterns observed in field observations were successfully captured by peridynamics.