bluuebunny/crossref_metadata_2025_split huggingface dataset:
An immersed boundary/wall modeling method for RANS simulation of compressible turbulent flows
Authors: Pu T. M. , Zhou C. H. 
Published: January 2018

SummaryIn this paper, an immersed boundary (IB) method is developed to simulate compressible turbulent flows governed by the Reynolds‐averaged Navier‐Stokes equations. The flow variables at the IB nodes (interior nodes in the immediate vicinity of the solid wall) are evaluated via linear interpolation in the normal direction to close the discrete form of the governing equations. An adaptive wall function and a 2‐layer wall model are introduced to reduce the near‐wall mesh density required by the high resolution of the turbulent boundary layers. The wall shear stress modified by the wall modeling technique and the no‐penetration condition are enforced to evaluate the velocity at an IB node. The pressure and temperature at an IB node are obtained via the local simplified momentum equation and the Crocco‐Busemann relation, respectively. The SST k − ω and S‐A turbulence models are adopted in the framework of the present IB approach. For the Shear‐Stress Transport (SST) k − ω model, analytical solutions in near‐wall region are utilized to enforce the boundary conditions of the turbulence equations and evaluate the turbulence variables at an IB node. For the S‐A model, the turbulence variable at an IB node is calculated by using the near‐wall profile of the eddy viscosity. In order to validate the present IB approach, numerical experiments for compressible turbulent flows over stationary and moving bodies have been performed. The predictions show good agreements with the referenced experimental data and numerical results.
Fourier transforms of irregular mixed homogeneous hypersurface measures
Authors: Greenblatt Michael 
Published: January 2018

AbstractWith the help of Van der Corput lemmas, decay estimates are proven for Fourier transforms of mixed homogeneous hypersurface measures with densities that can be quite irregular. The primary results are local in nature, but can be extended to global theorems in an appropriate sense. The estimates are sharp for a certain range of indices in the theorems.
Indirect stability of the wave equation with a dynamic boundary control
Authors: Mercier Denis , Nicaise Serge , Sammoury Mohamad Ali , Wehbe Ali 
Published: January 2018

AbstractIn this paper, we consider a damped wave equation with a dynamic boundary control. First, combining a general criteria of Arendt and Batty with Holmgren's theorem we show the strong stability of our system. Next, we show that our system is not uniformly stable in general, since it is the case for the unit disk. Hence, we look for a polynomial decay rate for smooth initial data for our system by applying a frequency domain approach. In a first step, by giving some sufficient conditions on the boundary of our domain and by using the exponential decay of the wave equation with a standard damping, we prove a polynomial decay in of the energy. In a second step, under appropriated conditions on the boundary, called the multiplier control conditions, we establish a polynomial decay in of the energy. Later, we show in a particular case that such a polynomial decay is available even if the previous conditions are not satisfied. For this aim, we consider our system on the unit square of the plane. Using a method based on a Fourier analysis and a specific analysis of the obtained 1‐d problems combining Ingham's inequality and an interpolation method, we establish a polynomial decay in of the energy for sufficiently smooth initial data. Finally, in the case of the unit disk, using the real part of the asymptotic expansion of eigenvalues of the damped system, we prove that the obtained decay is optimal in the domain of the operator.
A Facile and General Approach to Recoverable High‐Strain Multishape Shape Memory Polymers
Authors: Li Xingjian , Pan Yi , Zheng Zhaohui , Ding Xiaobin 
Published: January 2018

AbstractFabricating a single polymer network with no need to design complex structures to achieve an ideal combination of tunable high‐strain multiple‐shape memory effects and highly recoverable shape memory property is a great challenge for the real applications of advanced shape memory devices. Here, a facile and general approach to recoverable high‐strain multishape shape memory polymers is presented via a random copolymerization of acrylate monomers and a chain‐extended multiblock copolymer crosslinker. As‐prepared shape memory networks show a large width at the half‐peak height of the glass transition, far wider than current classical multishape shape memory polymers. A combination of tunable high‐strain multishape memory effect and as high as 1000% recoverable strain in a single chemical‐crosslinking network can be obtained. To the best of our knowledge, this is the first thermosetting material with a combination of highly recoverable strain and tunable high‐strain multiple‐shape memory effects.
Theoretische Chemie ‐‐ mehr als Quantenchemie
Authors: Peter Emanuel Karl , Klamt Andreas , Kirsten Guido , John Peter E. , Haase Dietrich , Bartel Hans‐Georg 
Published: January 2018

AbstractNeue Fragen der experimentellen Chemie, Präzisierung theoretischer Vorstellungen sowie Diversifizierung und Verbesserung von Methoden bringen die theoretische Chemie voran, sodass sie sich zu einer Theorie der Chemie weiterentwickelt; sie profitiert dabei von Fortschritten in Mathematik, Physik und Informatik sowie von neuen Algorithmen. Ein Überblick anhand von Beispielen.
Neue Funktionalitäten über Hohlräume
Authors: Akintola Oluseun , Plass Winfried 
Published: January 2018

AbstractPoröse Koordinationspolymere mit anionischen Netzwerken benötigen zum Ladungsausgleich Kationen in ihren Hohlräumen. Gerade wegen dieser Ionen gibt es viele Möglichkeiten, die Eigenschaften der Moleküle zu variieren.
11. Watoc‐Kongress – über 1500 theoretische Chemiker trafen sich in München
Authors: Jagau Thomas‐C. , Burow Asbjörn M. 
Published: January 2018

AbstractEnde August 2017 fand in München der 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (Watoc) statt. Organisiert wurde die Veranstaltung unter Federführung von Christian Ochsenfeld von der LMU München. 1520 Wissenschaftler aus 62 Ländern nahmen teil – die größte Konferenz, die es weltweit jemals in der theoretischen Chemie gegeben hat. 363 Vorträge und über 920 Poster beschäftigten sich mit mathematischen Grundlagen und neuen Rechenverfahren sowie Anwendungen aus allen Gebieten der Chemie und ihrer Nachbarwissenschaften und zeigten, wie wichtig die Theorie für alle chemischen Fächer geworden ist.
Kreuzkuppeln mit Palladium(I)‐Dimeren
Authors: Jansen Dennis , Kohlhaas Martha , Niemeyer Jochen 
Published: January 2018

AbstractUm C‐C‐ oder C‐Heteroatom‐Bindungen zu knüpfen, eignen sich auch halogenidverbrückte Palladium(I)‐Dimere anstelle von Palladium(0)‐ oder Palladium(II)‐Vorläufern. Mit diesen Palladium(I)‐Komplexen lassen sich Kreuzkupplungen in hohen Chemoselektivitäten und sogar an Luft durchführen.
Die Energiewende als Lehrstoff
Authors: Heinzerling Peter 
Published: January 2018

AbstractWenn Chemieunterricht aktuelle Themen aufgreifen soll, kommt er um Fragen der Energieerzeugung und ‐speicherung nicht herum. Das Themenfeld betrifft allerdings auch nichtnaturwissenschaftliche Schulfächer, da der Energiewende eine politische Entscheidung zugrunde liegt.
A randomized controlled study of the effect of ifenprodil on alcohol use in patients with alcohol dependence
Authors: Sugaya Nagisa , Ogai Yasukazu , Aikawa Yuzo , Yumoto Yosuke , Takahama Mihoko , Tanaka Miho , Haraguchi Ayako , Umeno Mitsuru , Ikeda Kazutaka 
Published: January 2018

AbstractAimThis prospective, randomized, controlled, rater‐blinded study investigated the effect of G protein‐activated inwardly rectifying potassium (GIRK) channel inhibitor ifenprodil on alcohol use in patients with alcohol dependence.MethodsThe participants were 68 outpatients with alcohol dependence who were assigned to an ifenprodil group (administered 60 mg ifenprodil per day for 3 months) or control group (administered 600 mg ascorbic acid and calcium pantothenate per day for 3 months). The participants completed a questionnaire that included the frequency of alcohol drinking and presence of heavy drinking before the study period (time 1) and 3 months after the start of the study period (time 2). The alcohol use score was calculated using these two items.ResultsValid data were obtained from 46 participants (25 in the ifenprodil group and 21 in the control group). The alcohol use score at time 2 in the ifenprodil group was significantly lower than that in the control group after adjusting for the score at time 1 and some covariates. The intention‐to‐treat analysis of multiply imputed datasets indicated similar results. Group differences in the frequency of alcohol drinking were significant in the multiply imputed datasets but not in 46 participants. The ifenprodil group had a significantly lower rate of heavy drinking at time 2 than the control group.ConclusionsThis study found an inhibitory effect of ifenprodil on alcohol use in patients with alcohol dependence. The results support the hypothesis that GIRK channel inhibitors ameliorate alcohol dependence.Trial registryThis trial was registered in the UMIN clinical trial registry (UMIN000006347).
A pharmacogenetics approach to pain management
Authors: Yoshida Kaori , Nishizawa Daisuke , Ide Soichiro , Ichinohe Tatsuya , Fukuda Ken‐ichi , Ikeda Kazutaka 
Published: January 2018

AbstractIntroductionOpioid analgesics are widely used as effective analgesics for the treatment of moderate‐to‐severe pain. However, the analgesic efficacy of opioids is well known to vary widely among individuals, and effective pain treatment is hampered by vast individual differences. Although these differences in opioid requirements have been attributed to various factors, genetic factors are becoming increasingly relevant to the development of genome science.AimThis review covers the association between opioid analgesic requirements and particularly gene polymorphisms.Future perspectivesPersonalized pain treatment has begun using prediction formulas based on associated gene polymorphisms. Improvements in personalized pain treatment are expected as scientific knowledge further expands in the future.
Bidirectional brain‐gut interactions: Involvement of noradrenergic transmission within the ventral part of the bed nucleus of the stria terminalis
Authors: Ide Soichiro , Yamamoto Ryuta , Takeda Hiroshi , Minami Masabumi 
Published: January 2018

AbstractIntroductionAlthough the important roles of bidirectional interactions between the brain and gut in stress and emotional responses have long been recognized, the underlying neuronal mechanisms remain unclear. The bed nucleus of the stria terminalis (BNST) is a limbic structure involved in stress responses and negative affective states, such as anxiety and depression. We have previously demonstrated that noradrenergic transmission within the ventral part of the BNST (vBNST) plays a crucial role in anxiety‐like behaviors and pain‐induced aversion.ObjectivesThis study aimed to examine the involvement of noradrenergic transmission via β‐adrenoceptors within the vBNST in bidirectional brain‐gut interactions.MethodsWe measured the gastric distention (GD)‐induced noradrenaline release within the vBNST of freely moving rats using an in vivo microdialysis technique. Gastric emptying and intestinal transit were examined following intra‐vBNST injections of isoproterenol, a β‐adrenoceptor agonist, in the absence or presence of the coadministration of timolol, a β‐adrenoceptor antagonist.ResultsGastric distention at a higher pressure (45 mm Hg) but not at a lower pressure (25 mm Hg) resulted in a significant increase in extracellular noradrenaline levels within the vBNST. Intra‐vBNST injections of isoproterenol (30 nmol/side) induced significant reductions in gastric emptying and small intestinal transit, both of which were reversed by the coadministration of timolol (30 nmol/side).ConclusionNoradrenergic transmission via β‐adrenoceptors within the vBNST was involved in bidirectional brain‐gut interactions. These findings suggest that gastric dysfunction may induce negative affective states via the enhanced release of noradrenaline within the vBNST which, in turn, may cause gastrointestinal impairments.
The emerging significance of secondary germline testing in cancer genomics
Authors: Mandelker Diana , Zhang Liying 
Published: January 2018

AbstractMany clinical laboratories now sequence the tumors from advanced cancer patients to identify oncogenic drivers and guide targeted therapies and clinical trials. One limitation of tumor sequencing is that it cannot distinguish between tumor‐specific somatic (acquired) mutations and patients' germline (constitutional) variants. To definitively identify somatic variants, some clinical labs sequence both a normal sample from a patient and their tumor to subtract the germline variants from the somatic variants. Having a paired normal sample also allows for the identification of secondary germline mutations in cancer patients who may not meet the current clinical guidelines for genetic testing of cancer predisposition syndromes. Such simultaneous detection of somatic alterations and germline mutations during tumor–normal sequencing can guide therapeutic decision making for cancer patients and the identification and screening of at‐risk family members. Here, we review the clinical workflow, advantages and disadvantages, and clinical utility of tumor–normal sequencing in the management of cancer patients. Copyright © 2018 Pathological Society of Great Britain and Ireland. Published by John Wiley & Sons, Ltd.
Influence of Metal Fragment Mobility and Solution Dynamics on Cationic Rearrangements in Multimetallic Alkoxide Frameworks
Authors: Hegemann Corinna , Heidemann Tim , Pantenburg Ingo , Mathur Sanjay 
Published: January 2018

AbstractMultimetallic alkoxides show manifold dynamics in solution comprising ligand switching among different sites (terminal, doubly or triply bridging), coordination lability of alkoxometallate units ({M(OR)x−}) and rearrangement of metal centers. Solution behavior and structural investigations of heterobimetallic iodide isopropoxides [IM{Ce2(OPri)9}]2 (M=Cd (1), Ba (2)) and corresponding potassium alkoxometallates of Sr and Al revealed equilibrium of several interconverting species that rearrange to form stable monomeric or dimeric trimetallic frameworks. Quantitative formation of dimeric heterotrimetallic alkoxides [{Cd(OPri)3}Sr{Ce2(OPri)9}]2 (3), [{Cd(OPri)3}Ba{Ce2(OPri)9}]2 (4) and monomeric [{Al(OPri)4}(HOPri)Ba{Ce2(OPri)9}] (5) confirmed the tendency of metallo‐fragments to rearrange themselves for achieving the maximum possible coordination number for constituent metals. Multinuclear NMR spectroscopy, elemental analysis, mass spectrometry and X‐ray diffraction analyses verified the potential of electronically and sterically unsaturated alkoxometallate units in initiating the redistribution of metal centers.
Microwave‐Assisted Synthesis of N‐Substituted‐2,5‐dihydro‐1H‐pyrroles and N‐Substituted‐1H‐pyrroles in Water
Authors: De Souza Thiago M. , Bieber Lothar W. , Longo Ricardo L. , Malvestiti Ivani 
Published: January 2018

AbstractA novel, versatile and robust methodology for the synthesis of N‐substituted‐2,5‐dihydro‐1H‐pyrroles and N‐substituted‐1H‐pyrroles in mild basic (carbonate) aqueous media assisted by microwave was successfully developed using amines and cis‐1,4‐dichloro‐2‐butene. The 1‐H‐pyrrole compounds were obtained in a slightly oxidizing (I2/KI) basic aqueous media, where the corresponding N‐substituted‐2,5‐dihydro‐1H‐pyrrole is an intermediate, which also makes the methodology controllable. This method has a wide scope of amine substrate, providing good to high yields, except for anilines substituted with strong electron‐withdrawing groups. A detailed mechanism was proposed and it can explain the observed features of these reactions.
Substrate‐Directed C‐H Functionalization of 2‐Aryl Pyridines by Transition Metal Complexes
Authors: Swamy Tallapally , Subba Reddy Basi V. , Grée René , Ravinder Vadde 
Published: January 2018

AbstractTransition metal mediated C−H activation is a powerful synthetic tool for the total synthesis of complex natural products and biologically active molecules. The strategy involves mainly C−H activation, nucleophilic addition and regeneration of the catalyst. It proceeds through a C−H bond cleavage by ligand coordination to transition metal. Transition metals like Pd, Rh, Ru, Co, and Ir are the most often used catalysts, which form a complex with 2‐aryl pyridine and facilitates the functionalization of various C−H bonds to generate diverse C−C and C−X bonds under typically mild reaction conditions with low catalyst loading. In particular, the chelation‐assisted cleavage of C−H bonds at ortho‐position of the pyridine directing group has been recognized as one of the most powerful strategies for the functionalization of unreactive C−H bonds. Recently, transition metal catalyzed C−H bond activation has received significant interest because it does not require the prefunctionalization of the substrate. Therefore, the metal‐catalyzed C−H activation and functionalization is currently considered as atom economy and simplified procedure in comparison with the traditional strategies.
Effective Binding of Neutral Dinitriles by Pillar[4]arene[1]quinone both in Solution and in Solid State
Authors: Han Chengyou , Zhao Dezhi , Li Haiyu , Wang Haibo , Huang Xu , Sun Daofeng 
Published: January 2018

AbstractHerein two kinds of pillar[5]arene derivatives, DMpillar[4]arene[1]quinone and DPpillar[4]arene[1]quinone were synthesized. Their host−guest complexation properties were explored and we found that neutral dinitriles can thread through the cavity of pillar[4]arene[1]quinones to form [2]pseudorotaxanes in chloroform, which were confirmed by 1H NMR spectroscopy. Of all the guests, the succinonitrile showed the most effective binding affinity with the host molecules in this work. Strikingly, X‐ray single‐crystal analysis between DMpillar[4]arene[1]quinone and 1,4‐dicyanobutane indicates the formation of the threaded structure.
Atomic “Bomb Testing”: The Elitzur–Vaidman Experiment Violates the Leggett–Garg Inequality
Authors: Robens Carsten , Alt Wolfgang , Emary Clive , Meschede Dieter , Alberti Andrea 
Published: January 2018

Abstract
Elitzur and Vaidman have proposed a measurement scheme that, based on the quantum superposition principle, allows one to detect the presence of an object—in a dramatic scenario, a bomb—without interacting with it. It was pointed out by Ghirardi that this interaction-free measurement scheme can be put in direct relation with falsification tests of the macro-realistic worldview. Here we have implemented the “bomb test” with a single atom trapped in a spin-dependent optical lattice to show explicitly a violation of the Leggett–Garg inequality—a quantitative criterion fulfilled by macro-realistic physical theories. To perform interaction-free measurements, we have implemented a novel measurement method that correlates spin and position of the atom. This method, which quantum mechanically entangles spin and position, finds general application for spin measurements, thereby avoiding the shortcomings inherent in the widely used push-out technique. Allowing decoherence to dominate the evolution of our system causes a transition from quantum to classical behavior in fulfillment of the Leggett–Garg inequality.
High-Accuracy Deep-UV Ramsey-comb Spectroscopy in Krypton
Authors: Galtier Sandrine , Altmann Robert K. , Dreissen Laura S. , Eikema Kjeld S. E. 
Published: January 2018

Abstract
In this paper, we present a detailed account of the first precision Ramsey-comb spectroscopy in the deep UV. We excite krypton in an atomic beam using pairs of frequency-comb laser pulses that have been amplified to the millijoule level and upconverted through frequency doubling in BBO crystals. The resulting phase-coherent deep-UV pulses at 212.55 nm are used in the Ramsey-comb method to excite the two-photon

$$ 4{p}^6\to 4{p}^55p{\left[1/2\right]}_0 $$

4

p
6

→
4

p
5

5
p

[
1
/
2
]

0

transition. For the

$$ {}^{84}\mathrm{Kr} $$

84

Kr

isotope, we find a transition frequency of 2829833101679(103) kHz. The fractional accuracy of

$$ 3.7\times $$

3.7

×

$$ {10}^{-11} $$

10

-
11

is 34 times better than previous measurements, and also the isotope shifts are measured with improved accuracy. This demonstration shows the potential of Ramsey-comb excitation for precision spectroscopy at short wavelengths.
Ultrafast Optomechanical Pulse Picking
Authors: Lilienfein Nikolai , Holzberger Simon , Pupeza Ioachim 
Published: January 2018

Abstract
State-of-the-art optical switches for coupling pulses into and/or out of resonators are based on either the electro-optic or the acousto-optic effect in transmissive elements. In high-power applications, the damage threshold and other nonlinear and thermal effects in these elements impede further improvements in pulse energy, duration, and average power. We propose a new optomechanical switching concept which is based solely on reflective elements and is suitable for switching times down to the ten-nanosecond range. To this end, an isolated section of a beam path is moved in a system comprising mirrors rotating at a high angular velocity and stationary imaging mirrors, without affecting the propagation of the beam thereafter. We discuss three variants of the concept and exemplify practical parameters for its application in regenerative amplifiers and stack-and-dump enhancement cavities. We find that optomechanical pulse picking has the potential to achieve switching rates of up to a few tens of kilohertz while supporting pulse energies of up to several joules.
A Compact Echelle Spectrograph for Characterization of Astro-Combs
Authors: Probst Rafael A. , Steinmetz Tilo , Wu Yuanjie , Grupp Frank , Udem Thomas , Holzwarth Ronald 
Published: January 2018

Abstract
We present an echelle spectrograph that is optimized for characterization of frequency combs for astronomical applications (astro-combs). In spite of its very compact and cost-efficient design, it allows viewing the spectrum of a frequency comb in nearly the same way as a full-sized high-resolution echelle spectrograph as used at astronomical observatories. This is of great value for testing and characterizing astro-combs during their assembly phase. The spectrograph can further be utilized to effectfully demonstrate the remarkable capabilities of astro-combs.