bluuebunny/crossref_metadata_2025_split huggingface dataset:
High‐performance dielectric poly(arylene ether nitrile)/Ag nanoparticles decorated halloysites nanotube composites through modified bio‐inspired method and synergistic effect
Authors: Ren Yang , Zhang Shihong , Wan Xinyi , Zhan Yingqing , Zhang Jieming , He Yi 
Published: March 2018

To obtain high‐performance dielectric materials with high dielectric constant and low dielectric loss, novel polymer composites based on poly(arylene ether nitrile) and Ag nanoparticles decorated halloysites nanotube(HNTs) were presented. For this purpose, halloysites nanotubes were modified by bio‐inspired polydopamine coating, which acted as both the template and reducing agent for decoration of HNTs by Ag nanoparticles. Moreover, a modified bio‐inspired method was developed to realize the surface modification of Ag nanoparticles decorated HNTs hybrid by introducing secondary functional monomer (KH550) to polydopamine system. Therefore, the synergistic effect and good interfacial adhesion contributed to the interesting properties of resulting PEN composites. With addition of 9 wt% Ag nanoparticles decorated HNTs hybrid, the dielectric constant of PEN composite was increased from 3.2 of pure PEN to 10.6 (100 Hz), and low dielectric loss of PEN composite was remained. Furthermore, the tensile strength of PEN composite with 3 wt% of Ag nanoparticles decorated HNTs hybrid increased from 81.07 MPa of pure PEN to 101.3 MPa (increased by 25%). In addition, the glass transition temperature (Tg) reached 171.9°C with addition of Ag nanoparticles decorated HNTs hybrid, which exhibited the significant enhancement in thermal stability. POLYM. ENG. SCI., 58:2227–2236, 2018. © 2018 Society of Plastics Engineers
Fontänen und Loopings am laufenden Band
Authors: Suhr Wilfried , Schlichting Hans Joachim 
Published: March 2018

ZusammenfassungZu Schlaufen verknüpfte Seile können durch einen einfachen Antriebsmechanismus in Rotation versetzt und in Abhängigkeit von der Rotationsgeschwindigkeit zu unterschiedlichen Bewegungsfiguren angeregt werden. Die bei niedrigen Rotationsgeschwindigkeiten auftretende Seilfontäne geht bei höheren Geschwindigkeiten durch einen Symmetriebruch in die „dissipative Struktur“ eines freitragenden Loopings über, dem ein grundsätzlich anderer Mechanismus zugrunde liegt. So übernimmt der bei der Fontäne im Prinzip zu vernachlässigende Einfluss des Luftwiderstands beim Looping eine konstruktive Rolle. Deshalb ließe sich im Vakuum kein Looping realisieren.
Theoretical insight into the excited‐state proton transfer process: Role of the substituent ‐CN on HBT system
Authors: Tong Yuping , Mei Wanwan , Ma Juntao 
Published: March 2018

AbstractIn this work, using density functional theory and time‐dependent density functional theory methods, we theoretically studied the excited‐state behaviors of 3 novel 2‐(2‐hydroxyphenyl)benzothiazole (HBT) derivatives (HBT‐H‐H, HBT‐CN‐H, and HBT‐CN‐CN). Analyses about primary chemical structures such as bond lengths and bond angles, we found that all the intramolecular hydrogen bonds in these 3 structures should be strengthened in the S1 state upon the photoexcitation. Exploring the infrared vibrational spectra at the hydrogen bonds groups, we confirmed that nonsubstitutional HBT‐H‐H structure might play more important roles in the excited‐state intramolecular proton transfer (ESIPT) reaction than HBT‐CN‐H and HBT‐CN‐CN. Further, investigating vertical excitation process, it can be revealed that charge redistribution involved in hydrogen bonding moieties could facilitate the ESIPT reaction. Based on constructing potential energy curves of both S0 and S1 states, we confirmed that the substituents on HBT systems can reasonably regulate and control the ESIPT processes because of the different potential energy barriers. We deem that this present work not only elaborates the different excited‐state behaviors of HBT‐H‐H, HBT‐CN‐H, and HBT‐CN‐CN but also may play important roles in designing and developing new materials and applications involved in HBT systems in future.
Crystal structure of secretory abundant heat soluble protein 4 from one of the toughest “water bears” micro‐animals Ramazzottius Varieornatus
Authors: Fukuda Yohta , Inoue Tsuyoshi 
Published: March 2018

AbstractThough anhydrobiotic tardigrades (micro‐animals also known as water bears) possess many genes of secretory abundant heat soluble (SAHS) proteins unique to Tardigrada, their functions are unknown. A previous crystallographic study revealed that a SAHS protein (RvSAHS1) from one of the toughest tardigrades, Ramazzottius varieornatus, has a β‐barrel architecture similar to fatty acid binding proteins (FABPs) and two putative ligand binding sites (LBS1 and LBS2) where fatty acids can bind. However, some SAHS proteins such as RvSAHS4 have different sets of amino acid residues at LBS1 and LBS2, implying that they prefer other ligands and have different functions. Here RvSAHS4 was crystallized and analyzed under a condition similar to that for RvSAHS1. There was no electron density corresponding to a fatty acid at LBS1 of RvSAHS4, where a putative fatty acid was observed in RvSAHS1. Instead, LBS2 of RvSAHS4, which was composed of uncharged residues, captured a putative polyethylene glycol molecule. These results suggest that RvSAHS4 mainly uses LBS2 for the binding of uncharged molecules.
Dynamic protein folding at the surface of stimuli‐responsive peptide fibrils
Authors: Nagarkar Radhika P. , Miller Stephen E. , Zhong Sheng , Pochan Darrin J. , Schneider Joel P. 
Published: March 2018

AbstractThe repetitive self‐assembled structure of amyloid can serve as inspiration to design functional materials. Herein, we describe the design of α/β6, a peptide that contains distinct α‐helical and β‐structure forming domains. The folding and association state of each domain can be controlled by temperature. At low temperatures, the α‐domain favors a coiled‐coil state while the β‐domain is unstructured. Irreversible fibril formation via self‐assembly of the β‐domain is triggered at high temperatures where the α‐domain is unfolded. Resultant fibrils serve as templates upon which reversible coiled coil formation of the α‐domain can be thermally controlled. At concentrations of α/β6 ≥ 2.5 wt%, the peptide forms a mechanically defined hydrogel highlighting the possibility of designing materials whose function can be actively modulated by controlling the folded state of proteins displayed from the surface of fibrils that constitute the gel.
Controlling the spin state of diphenylcarbene via halogen bonding: A theoretical study
Authors: Ge Yang , Lu Yunxiang , Xu Zhijian , Liu Honglai 
Published: March 2018

AbstractHalogen bonding has recently become an effective tool to control the spin state of reactive carbenes. In this work, a series of the complexes of diphenylcarbene (DPC) that has a triplet ground state with several halogen bond donors RX were theoretically studied, and in particular, the influence of the formation of halogen bonding on the spin state of DPC was extensively explored. The spin flip depends on the difference of halogen bond energies between triplet and singlet, that is, when the difference is large enough a spin flip may occur. Furthermore, the variations of the geometries on complexation may induce the potential energy surfaces of different spin states to intersect, thus leading to intersystem crossing. Based on the energy analysis of the minimum energy crossing points (MECPs), the systems with a smaller MECP‐triplet energy barrier go through intersystem crossing more easily. Halogen bonds in the complexes, where a spin flip takes place, exhibit a partially covalent character, while other complexes show conventional behaviors of halogen bonding. According to charge decomposition analysis, the charge transfer from HOMO (DPC) to LUMO (RX) is identified as a prominent stabilizing interaction in the whole complexes.
ONIOM and FMO‐EDA study of metabotropic glutamate receptor 1: Quantum insights into the allosteric binding site
Authors: Śliwa Paweł , Kurczab Rafał , Bojarski Andrzej J. 
Published: March 2018

AbstractThe crystal structure of metabotropic glutamate receptor 1 (mGluR1) complexed with 4‐fluoro‐N‐(4‐(6‐(isopropylamino)pyrimidin‐4‐yl)thiazol‐2‐yl)‐N‐methylbenzamide (FITM, a negative allosteric modulator) and its twelve close structural analogs with a broad spectrum of affinities (2.4 nM < IC50 > 10 000 nM) were investigated using quantum mechanical methods. The our own N‐layered integrated molecular orbital and molecular mechanics (ONIOM) was used to optimize the molecular geometries of the receptor with complexed ligands, which were then used to perform the ab initio calculations using the fragment molecular orbitals method with energy decomposition analysis (FMO‐EDA). The results clearly showed that residues Q6603.28 and/or Y8056.55 were the anchoring points for all the studied analogs of FITM, while the H‐bond with T8157.38 determined only the orientation of very active molecules containing an amino substituent in the pyrimidine moiety (e.g., FITM). The orientation of the other parts of ligands resulted from hydrophobic interactions mainly with L7575.44, F8016.51, or W7986.48. The applied ONIOM/FMO–EDA approach facilitated the study of effects related to very small changes in the ligand structure and led to conclusions regarding the significance of individual interactions in the allosteric binding pocket of mGluR1.
Adaptation in truncated predictor feedback to overcome uncertainty in the delay
Authors: Wei Yusheng , Lin Zongli 
Published: March 2018

SummaryIt is well known in the literature that delay‐adaptive control schemes for general linear systems with input delay, induced from predictor feedback, typically incorporate distributed terms in both the control law and the update law for the delay estimator, leading to the infinite‐dimension characteristic of the schemes. Furthermore, when the full actuator state is not employed, only local regulation has been achieved in the sense that the initial state has to be sufficiently small and, at the same time, the initial guess of the delay has to be sufficiently close to its actual value. In this paper, by restricting our attention to systems without exponentially unstable poles, we avoid implementational issues arising from typical infinite‐dimensional control schemes by developing a finite‐dimensional scheme inspired by the truncated predictor feedback (TPF) design technique. Our scheme achieves global regulation as long as a sufficiently small neighborhood of the actual delay is identified. An adaptation‐free version of the robust TPF, which is inferred from the delay‐adaptive control scheme, is also included to reveal a second level of robustness to the uncertainty in the value of the delay that appears in the state transition matrix of the TPF.
Urban Integrated Sustainable Assessment Methodology for Existing Neighborhoods (UISA fEN), a New Approach for Promoting Sustainable Development
Authors: Reyes Nieto Jocelyn Erandi , Rigueiro Constança , Simões da Silva Luís , Murtinho Vitor 
Published: March 2018

AbstractThe urban sustainable assessment tools (USATs) are often used to measure the effectiveness of communities in achieving sustainable development goals. However, there is still a lack of in‐depth critical evaluation of these tools. This paper analyzes the current USATs, having as a result of this study an outline of the main shortcomings of these methodologies.The presentation of a solution to these limitations is the aim of the paper, and it is satisfied with the introduction of a new comprehensive methodology, named ‘UISA fEN’ (Urban Integrated Sustainable Assessment methodology for Existing Neighborhoods), which is an indexing model for evaluating sustainability in existing neighborhoods.This paper outlines a general overview of UISA fEN methodology with the objective of providing a series of reflections on how to enhance the sustainability of existing neighborhoods, by using the proper sustainable key indicators.
New Insight into Procedure of Interface Electron Transfer through Cascade System with Enhanced Photocatalytic Activity
Authors: Ning Xingming , Li Wenqi , Meng Yao , Qin Dongdong , Chen Jing , Mao Xiang , Xue Zhonghua , Shan Duoliang , Devaramani Samrat , Lu Xiaoquan 
Published: March 2018

AbstractRecombination of photogenerated electron–hole pairs is extremely limited in the practical application of photocatalysis toward solving the energy crisis and environmental pollution. A rational design of the cascade system (i.e., rGO/Bi2WO6/Au, and ternary composites) with highly efficient charge carrier separation is successfully constructed. As expected, the integrated system (rGO/Bi2WO6/Au) shows enhanced photocatalytic activity compared to bare Bi2WO6 and other binary composites, and it is proved in multiple electron transfer (MET) behavior, namely a cooperative electron transfer (ET) cascade effect. Simultaneously, UV–vis/scanning electrochemical microscopy is used to directly identify MET kinetic information through an in situ probe scanning technique, where the “fast” and “slow” heterogeneous ET rate constants (Keff) of corresponding photocatalysts on the different interfaces are found, which further reveals that the MET behavior is the prime source for enhanced photocatalytic activity. This work not only offers a new insight to study catalytic performance during photocatalysis and electrocatalysis systems, but also opens up a new avenue to design highly efficient catalysts in photocatalytic CO2 conversion to useful chemicals and photovoltaic devices.
Designing Nanoparticles and Nanoalloys with Controlled Surface and Reactivity
Authors: Carenco Sophie 
Published: March 2018

AbstractDesigning well‐defined nanoparticles and nanoalloys is a tremendous way to achieve in‐depth understanding of their intrinsic properties. In particular, structure and composition of the core and the surface of nanoalloys can be investigated by a combination of state‐of‐the‐art in situ microscopy and spectroscopy. These nanoalloys represent a playground to establish structure‐properties relationships within the nano‐matter. They provide a much needed understanding of the distribution of each element within the nanoparticles, depending on the environment (gaseous atmosphere, temperature, etc.). This distribution may evolve over time. Lighter elements, such as phosphorus, are critical to the reactivity of the nanoparticle's surface in reactions such as CO or CO2 hydrogenation. Here, the rational design of nanoalloys will be discussed (reactants choice, composition control), in relation with their surface state. Consequences on heterogeneous and homogeneous catalytic reactions, as well as for energy storage and conversion, will be illustrated through examples.
Students' mental load, stress, and performance when working with symbolic or symbolic–textual molecular representations
Authors: Minkley Nina , Kärner Tobias , Jojart Atila , Nobbe Lasse , Krell Moritz 
Published: March 2018

AbstractIn science education, representations are necessary inter alia for the understanding of relationships between structures and systems. However, several studies have identified difficulties of students when working with representations. In the present study, we investigated students' responses (regarding their preference, test performance, mental load (ML), and stress) toward two kinds of representations: symbolic representations, which only use abstract symbols, versus combined symbolic–textual representations, which additionally comprise textual elements. Therefore, students were randomly assigned to one of two treatment groups: one group worked on test tasks accompanied by symbolic representations, and the others worked on the same tasks, but with symbolic–textual representations. Thereafter, the students' test performance and ML were assessed. The level of perceived stress and the salivary cortisol concentration were measured before and after the test and again a few minutes later. Additionally, heart rate variability parameters were assessed continuously. We found a strong preference of the test version with symbolic representations. Additionally, the students showed better test performance and lower ML when they worked with symbolic representations. However, the level of perceived stress was comparable between both groups and there was no strong physiological stress response: The cortisol concentration decreased in both groups and the heart rate was relatively similar. However, during the second half of the test, we observed a significantly higher ratio between low and high heartbeat frequencies in the group with symbolic–textual representations and we found an indirect influence of the kind of representation on test performance through its effect on ML. The poorer test performance and higher ML in connection with symbolic–textual representations confirm previous studies, which found that symbolic–textual representations pose major problems for students. Thus, teachers should enable students to understand symbolic–textual representations and consider carefully whether they can use symbolic representations instead, especially when they teach complex content.
Correction to: A Novel Classification and Staged Approach for Dissection Along the Celiac and Hepatic Artery During Pancreaticoduodenectomy
Authors: Inoue Yosuke , Saiura Akio , Takahashi Yu 
Published: March 2018

AbstractIn the original article, the captions for Figs. 2 and 3 were erroneously interchanged. The original article has been corrected.
CSF biomarkers of Alzheimer's disease concord with amyloid‐β PET and predict clinical progression: A study of fully automated immunoassays in BioFINDER and ADNI cohorts
Authors: Hansson Oskar , Seibyl John , Stomrud Erik , Zetterberg Henrik , Trojanowski John Q. , Bittner Tobias , Lifke Valeria , Corradini Veronika , Eichenlaub Udo , Batrla Richard , Buck Katharina , Zink Katharina , Rabe Christina , Blennow Kaj , Shaw Leslie M. ,   for the Swedish BioFINDER study group,   Alzheimer's Disease Neuroimaging Initiative
Published: March 2018

AbstractIntroductionWe studied whether fully automated Elecsys cerebrospinal fluid (CSF) immunoassay results were concordant with positron emission tomography (PET) and predicted clinical progression, even with cutoffs established in an independent cohort.MethodsCutoffs for Elecsys amyloid‐β1–42 (Aβ), total tau/Aβ(1–42), and phosphorylated tau/Aβ(1–42) were defined against [18F]flutemetamol PET in Swedish BioFINDER (n = 277) and validated against [18F]florbetapir PET in Alzheimer's Disease Neuroimaging Initiative (n = 646). Clinical progression in patients with mild cognitive impairment (n = 619) was studied.ResultsCSF total tau/Aβ(1–42) and phosphorylated tau/Aβ(1–42) ratios were highly concordant with PET classification in BioFINDER (overall percent agreement: 90%; area under the curve: 94%). The CSF biomarker statuses established by predefined cutoffs were highly concordant with PET classification in Alzheimer's Disease Neuroimaging Initiative (overall percent agreement: 89%–90%; area under the curves: 96%) and predicted greater 2‐year clinical decline in patients with mild cognitive impairment. Strikingly, tau/Aβ ratios were as accurate as semiquantitative PET image assessment in predicting visual read–based outcomes.DiscussionElecsys CSF biomarker assays may provide reliable alternatives to PET in Alzheimer's disease diagnosis.
Prevalência de sinais radiográficos de impacto femoroacetabular em indivíduos assintomáticos e não atletas
Authors: Garcia André , Gobetti Murilo , Tatei Anderson , Falótico Guilherme , Arliani Gustavo , Puertas Eduardo 
Published: March 2018

ResumoO impacto femoroacetabular foi descrito como uma variação anatômica do fêmur proximal e/ou da borda acetabular, causa impacto na articulação do quadril. Uma parcela da população assintomática quanto ao quadril pode apresentar alterações radiográficas de impacto femoroacetabular. O objetivo do estudo é avaliar a prevalência desses sinais em indivíduos do sexo masculino assintomáticos e sedentários.Estudo clínico, observacional, primário, transversal, controlado. Foram selecionados 32 voluntários masculinos, de 18 a 40 anos, assintomáticos quanto ao quadril, sedentários, atendidos em um Pronto-Socorro de Ortopedia de Hospital Universitário. Todos fizeram radiografias anteroposteriores da pelve padronizadas. Foram analisadas as medidas de ângulo alfa, índice de retroversão, sinal da espinha isquiática e sinal da parede posterior.A média de idade foi de 29 anos (18–40). A prevalência de sinais radiográficos de impacto femoroacetabular com o uso do ângulo alfa de 67o foi de 53,1%; com o ângulo alfa de 82o, essa prevalência foi de 31,2%. A média do ângulo alfa foi de 67o (52,4–88,2o), 35,9% dos quadris foram classificados como limítrofes e 6,3% como patológicos. A média do ângulo alfa para o lado direito foi de 67,5o (52,5–88,2o) e para o esquerdo, 66,6o (53,1–86,9o). O índice de retroversão médio foi de 0,048 (lado direito – 0,044 e lado esquerdo – 0,052). O sinal da espinha foi positivo em 15,6% e da parede posterior em 20,3%.O presente estudo demonstrou que a prevalência de sinais radiográficos numa população de homens adultos, assintomáticos e sedentários foi elevada (31,2%). O real significado clínico desse achado ainda carece de novos estudos.
Infectious mononucleosis - not always a benign condition: a case report of infectious mononucleosis–associated acute acalculous cholecystitis
Authors: Cameron Andrew , Akilan Kosalan , Carr David 
Published: March 2018

AbstractInfectious mononucleosis is typically a self-limited viral infection of adolescence and early adulthood that resolves in a period of weeks, causing no major sequelae. We describe a case of a healthy 18-year-old female diagnosed with infectious mononucleosis who also presented with right upper quadrant abdominal pain, moderate transaminitis, and cholestatic biochemistry. An ultrasound revealed acute acalculous cholecystitis, generally a condition seen in the context of critical illness. Further investigating emergency department patients with infectious mononucleosis is often not indicated, but may be important for those who present atypically.