bluuebunny/crossref_metadata_2025 huggingface dataset:
Methanediol CH2(OH)2 and hydroxymethyl CH2OH+: key organic intermediates on the path to complex organic molecules
Authors: Heyser Valencia Cristopher , Inostroza-Pino Natalia
Published: June 2022

Context. Ab initio molecular dynamics simulations were carried out to study the formation pathways to complex organic molecules when a OH+ projectile hit an interstellar dust grain covered only by methanol molecules. The selected target material is a methanol cluster formed by ten units (CH3OH)10.

Aims. The focus of this paper is the process where methanediol CH2(OH)2 and hydroxymethyl CH2OH+, both key organic intermediate molecules, were involved in the formation mechanisms of stable complex organic molecules (COMs).

Methods. We performed Born-Oppenheimer (ab initio) molecular dynamics (BOMD) simulations under the hybrid functional of Head-Gordon ωB97X-D. We used the initial kinetic impact energy of 10, 12, 15, 18, 20, and 22 eV.

Results. We corroborate that CH2(OH)2 and CH2OH+ are the main precursors to form molecules such as methoxymethanol CH3OCH2OH, the formyl radical HCO, the Criegee biradical CH2OO, and formaldehyde H2Co and its elusive HCOH isomer. We discuss the mechanism formation of these complex organic molecules. We compare the formation pathways with previous theoretical results where both key intermediates are present. The pathways in some cases go through CH2(OH)2 or undergo by CH2OH+.

Conclusions. We confirm that CH2(OH)2 and CH2OH+ play a key role on the path to the formation of abundant H2CO. These mechanisms can give insight into alternative pathways relevant to understanding experimental processes with key steps within those precursors.
ERCP am Freitagnachmittag: PGW, DGW, SGW, EDG, RSG, TBS,
NKF…?
Authors: Duchmann Rainer
Published: June 2022

Es ist Freitagnachmittag, die letzte Untersuchung steht auf dem Programm. Eine junge
Frau, sie hat vor einiger Zeit entbunden, wurde gestern wegen eines symptomatischen
Gallensteinleidens aufgenommen. Eine Choledocholithiasis wurde sonografisch
nachgewiesen, der Stein im Gallengang soll nun noch vor dem Wochenende entfernt
werden.
Liver resection after Transjugular Portosystemic Stent Shunt (TIPSS)
Authors: Sliwinski Svenja , Trojan Jörg , Mader Christoph , Vogl Thomas , Bechstein Wolf
Published: June 2022

Hepatocellular carcinoma (HCC) often arises in cirrhotic livers. Generally, decompensated liver cirrhosis is a contraindication to surgery. Even in compensated liver cirrhosis, liver resection for HCC carries a high risk of post-hepatectomy liver failure and decompensation of cirrhosis. Thus, in current staging systems such as the Barcelona Classification of Liver Cancer (BCLC) or the Hong Kong Classification of Liver Cancer (HKLC), liver resection is limited to smaller tumors in compensated cirrhosis. While transjugular portosystemic stent shunts (TIPSS) are widely used for the treatment of complications of portal hypertension such as recurrent esophageal bleeding or refractory ascites, the presence of a TIPSS is generally considered a contraindication for liver resection. Herein, we describe – to our knowledge for the first time – liver resection of an intermediate HCC with a diameter of 11 cm in a patient who had previously received a TIPSS for decompensated cirrhosis. With open surgery, radical resection (R0) was able to be achieved, and the patient left the hospital after 6 days following an uncomplicated postoperative course. Thus, in highly selected cases, liver resection following TIPSS may be considered.
Biological Dark Matter Exploration using Data Mining for the Discovery of Antimicrobial Natural Products
Authors: Rivera-Chávez José , Ceapă Corina-Diana , Figueroa Mario
Published: June 2022

The discovery of novel antimicrobials has significantly slowed down over the last three decades. At the same time, humans rely increasingly on antimicrobials because of the progressive antimicrobial resistance in medical practices, human communities, and the environment. Data mining is currently considered a promising option in the discovery of new antibiotics. Some of the advantages of data mining are the ability to predict chemical structures from sequence data, anticipation of the presence of novel metabolites, the understanding of gene evolution, and the corroboration of data from multiple omics technologies. This review analyzes the state-of-the-art for data mining in the fields of bacteria, fungi, and plant genomic data, as well as metabologenomics. It also summarizes some of the most recent research accomplishments in the field, all pinpointing to innovation through uncovering and implementing the next generation of antimicrobials.
Typ-2-Diabetes mellitus und gastrointestinale Krebsvorsorge
Authors: Scherübl Hans
Published: June 2022

In Deutschland sind mehr als 8 Millionen Menschen diabeteskrank. Patienten mit Typ-2-Diabetes mellitus (T2D) haben ein erhöhtes Risiko für gastrointestinale Adenokarzinome, sie erkranken z.T. früher und weisen i.d.R. ein ungünstigeres, tumorspezifisches 5-Jahres-Überleben auf als Stoffwechselgesunde. Krebs ist nun die Haupttodesursache von Menschen mit T2D. Die chronische Hyperglykämie und die Insulinresistenz können das Wachstum von gastrointestinalen Tumoren begünstigen. So kann T2D Adenokarzinome des Dickdarms, der Bauchspeicheldrüse, der Gallenblase, der Gallengänge, der Leber, des Magens und der Speiseröhre verursachen. Ein gesunder Lebensstil und die Teilnahme an Vorsorgeuntersuchungen sind wichtig und können das tumorbedingte Erkrankungs- und Sterberisiko von T2D-Patienten erheblich verringern.
Consensus Conference 2021/2022: Physical and Rehabilitative
Medicine – Diagnostic and Therapeutic Options (Part 2)
Authors: Best Norman , Seidel Egbert
Published: June 2022

The 2021/2022 consensus conference covered the entire field of physical
and rehabilitative medicine. In this second part, the results of the consensus
conference with regard to rehabilitation medicine are presented (Part 1
published in Physikalische Medizin 2022; 54(02): 73–81). Aspects of this
area of the specialty are presented comprehensively.
Stereoselective Synthesis of β-Thiolated Aryl Amino Acids
Authors: Wang Ping , Zheng Mengjie , Yin Hongli , Wang Siyao
Published: June 2022

A variety of β-thiolated aryl amino acids were readily synthesized in moderate to excellent yields via 1,4-addition from a readily-accessible thiazoline precursor, which can be prepared from cysteine methyl ester hydrochloride in just three steps. The thiolated products can be subsequently deprotected within one single step in high yields and used directly for subsequent solid-phase peptide synthesis.
5-Amino-Substituted 2-Methoxy-1,3,4-oxadiazoles as Common Precursors Toward 1,3,4-Oxadiazol-2(3H)-ones and 1,2,4-Triazolidine-3,5-diones
Authors: Pattarawarapan Mookda , Yamano Dolnapa , Jaita Subin , Hongsibsong Surat , Yimklan Saranphong , Phakhodee Wong
Published: June 2022

The divergent synthesis of two different classes of azole derivatives using 5-amino-substituted 2-methoxy-1,3,4-oxadiazoles as common substrates is reported. Depending on the reaction time and temperature, alkylation of oxadiazoles with excess alkyl halides proceeds with high regioselectivity toward 1,3,4-oxadiazolones and 1,2,4-triazolidine-3,5-diones. This operationally simple protocol enables rapid access to a diverse set of isomeric azoles using minimum synthetic steps and easily accessible oxadiazole key precursors.
Meet Them Where They're At: Maximizing Adolescents' Engagement in Stuttering Therapy
Authors: Rodgers Naomi H.
Published: June 2022

Adolescents who stutter often pose a unique clinical challenge for clinicians. They are a population simultaneously striving for independence from adults and social connection with their peers at a time when social fears surge and lifelong habits take root. It is a time when they may seem “unmotivated” to learn and utilize new communication or coping skills related to stuttering. How can clinicians maximize adolescents' engagement in stuttering therapy to improve meaningful outcomes? The purpose of this article is to describe a transtheoretical approach to assessing adolescents' readiness to make positive changes to living with stuttering, and to provide motivational interviewing strategies that clinicians can employ to help propel adolescents toward personally significant change. These principles will be applied to the case study of a 14-year-old who stutters to demonstrate how clinicians can put this approach to work as they meet their adolescent clients “where they're at.”
Surgical and Patient-Centered Outcomes of Open versus Arthroscopic Ganglion Cyst Excision: A Systematic Review
Authors: Clark DesRaj M. , Nelson Sarah Y. , O'Hara Matthew , Putko Robert M. , Bedrin Michael D. , Daniels Christopher M.
Published: June 2022

Introduction As the popularity of wrist arthroscopy grows, it continues to prove useful in the treatment of ganglion cysts. Previous studies comparing an arthroscopic technique to traditional open excision have demonstrated generally equivalent results regarding complications and cyst recurrence. However, this systematic review compares the two treatment methods not only regarding cyst recurrence but also regarding patient-centered outcomes. Additionally, new studies in the available literature may allow for further analysis.

Methods This systematic review identified 23 articles published between 2000 and 2021 that met inclusion criteria. Articles were assessed for quality, and reported cyst recurrence rates, patient satisfaction, patients' preoperative and postoperative pain, and complications associated with either open or arthroscopic excisions were pooled into open excision and arthroscopic excision groups for analysis.

Results In total, 23 studies accounted for 1,670 cases. Pooled data for patient-centered outcomes indicated a significantly higher patient satisfaction rate (89.2 vs 85.6%, p < 0.001) and higher reported pain relief (69.5 vs. 66.7%, p = 0.011) associated with arthroscopic excision versus open excision. Recurrence rates were also significantly lower for the arthroscopic excision group (9.4 vs. 11.2%, p < 0.001). Overall, the complication rate was significantly lower for arthroscopic excision (7.5 vs. 10.7%, p < 0.001), but the complication profile distinctly differed between the two methods.

Conclusions Both arthroscopic and open excision of dorsal wrist ganglions are viable treatment options. However, the results of this meta-analysis suggest benefits associated with the arthroscopic technique in both patient-centered outcomes and in traditional, surgical outcomes. This may prove advantageous as wrist arthroscopy becomes more common.
Alternative hydrogen storage methods offer higher density, lower cost, ambient temperatures
Authors: Thompson Avery
Published: June 2022

Storage methods without chemisorption or physisorption offer potential advantages
Plasmas show promise in solving health and environmental crises
Authors: Lim Alane
Published: June 2022

Non-thermal atmospheric plasmas have the potential to address global environmental challenges.
The rational Sklyanin algebra and the Wilson and para-Racah polynomials
Authors: Bergeron Geoffroy , Gaboriaud Julien , Vinet Luc , Zhedanov Alexei
Published: June 2022

The relation between Wilson and para-Racah polynomials and representations of the degenerate rational Sklyanin algebra is established. Second-order Heun operators on quadratic grids with no diagonal terms are determined. These special or S-Heun operators lead to the rational degeneration of the Sklyanin algebra; they also entail the contiguity and structure operators of the Wilson polynomials. The finite-dimensional restriction yields a representation that acts on the para-Racah polynomials.
The Kirchhoff-type diffusion problem driven by a magnetic fractional Laplace operator
Authors: Zuo Jiabin , Lopes Juliana Honda
Published: June 2022

In this work, we investigate the existence of local and global weak solutions for Kirchhoff-type diffusion problems driven by a magnetic fractional Laplacian (−Δ)As via the Galerkin method. Then, using the potential well method, we state some conditions on the initial energy, as in the case of the nonlocal Kirchhoff diffusion problem driven by fractional Laplacian, to ensure the existence of global in time solutions and blow-up in finite time solutions for our problem. The introduction of this problem could bring a new range of studies for this kind of diffusion problem.
A Z2-topological index as a Z2-state index
Authors: Aza N. J. B. , Müssnich L. C. P. A. M. , Reyes-Lega A. F.
Published: June 2022

Within the setting of infinite-dimensional self-dual CAR C* algebras describing fermions in the Zd lattice, we depart from the well-known Araki–Evans σ(P1,P2)Z2 index for quasi-free fermion states and rewrite it in terms of states rather than in terms of basis projections. Furthermore, we reformulate results that relate equivalences of Fock representations to the index parity into results that relate equivalences of Gel’fand–Naimark–Segal representations and the associated index parity.
A double exponential coupled cluster theory in the fragment molecular orbital framework
Authors: Chakraborty Anish , Tribedi Soumi , Maitra Rahul
Published: June 2022

Fragmentation-based methods enable electronic structure calculations for large chemical systems through partitioning them into smaller fragments. Here, we have developed and benchmarked a dual exponential operator-based coupled cluster theory to account for high-rank electronic correlation of large chemical systems within the fragment molecular orbital (FMO) framework. Upon partitioning the molecular system into several fragments, the zeroth order reference determinants for each fragment and fragment pair are constructed in a self-consistent manner with two-body FMO expansion. The dynamical correlation is induced through a dual exponential ansatz with a set of fragment-specific rank-one and rank-two operators that act on the individual reference determinants. While the single and double excitations for each fragment are included through the conventional rank-one and rank-two cluster operators, the triple excitation space is spanned via the contraction between the cluster operators and a set of rank-two scattering operators over a few optimized fragment-specific occupied and virtual orbitals. Thus, the high-rank dynamical correlation effects within the FMO framework are computed with rank-one and rank-two parametrization of the wave operator, leading to significant reduction in the number of variables and associated computational scaling over the conventional methods. Through a series of pilot numerical applications on various covalent and non-covalently bonded systems, we have shown the quantitative accuracy of the proposed methodology compared to canonical, as well as FMO-based coupled-cluster single double triple. The accuracy of the proposed method is shown to be systematically improvable upon increasing the number of contractible occupied and virtual molecular orbitals employed to simulate triple excitations.
An ab initio quantum dynamics simulation of UV absorption spectrum of methyl vinyl ketone oxide
Authors: Nikoobakht Behnam
Published: June 2022

The spectroscopy of the four-carbon Criegee intermediate, methyl vinyl ketone oxide (MVK-oxide), following UV excitation to the B state (corresponding to the first π* ← π electronic transition), is studied theoretically, which relied on a single reference electronic wave function and a quantum dynamical approach for the nuclear motion. Two interacting electronic states BA′1 and CA′1, together with two nuclear degrees of freedom (O–O stretching and C–O–O bending modes), are considered in the dynamical approach. The computed absorption spectrum is found to agree well with the available experimental recordings. The existence of the weak oscillatory structures in the absorption spectrum is argued likely due to the fact that the excitation energy range of the first π* ← π electronic transition is below the energy barrier of the diabatic B state (∼215 nm) and, thus, below the sufficiently deep well occurring at the intermediate O–O distances. This suggests the recurrences of the wavepacket, which might be considered the origin of the weak oscillatory structures in the absorption spectrum. The computed electronic excitation profile of MVK-oxide is predicted to peak at 373 nm.
Uncovering phase transitions that underpin the flat-planes in the tilted Hubbard model using subsystems and entanglement measures
Authors: De Vriendt Xeno , Van Hende Daria , De Baerdemacker Stijn , Bultinck Patrick , Acke Guillaume
Published: June 2022

The failure of many approximate electronic structure methods can be traced to their erroneous description of fractional charge and spin redistributions in the asymptotic limit toward infinity, where violations of the flat-plane conditions lead to delocalization and static correlation errors. Although the energetic consequences of the flat-planes are known, the underlying quantum phase transitions that occur when (spin)charge is redistributed have not been characterized. In this study, we use open subsystems to redistribute (spin)charges in the tilted Hubbard model by imposing suitable Lagrange constraints on the Hamiltonian. We computationally recover the flat-plane conditions and quantify the underlying quantum phase transitions using quantum entanglement measures. The resulting entanglement patterns quantify the phase transition that gives rise to the flat-plane conditions and quantify the complexity required to accurately describe charge redistributions in strongly correlated systems. Our study indicates that entanglement patterns can uncover those phase transitions that have to be modeled accurately if the delocalization and static correlation errors of approximate methods are to be reduced.
First-principles calculations of Raman and infrared spectroscopy for phase identification and strain calibration of hafnia
Authors: Raeliarijaona Aldo , Cohen R. E.
Published: June 2022

Using density functional perturbation theory, we computed the phonon frequencies and Raman and IR activities of hafnia polymorphs (P42nmc, Pca21, Pmn21, Pbca OI, brookite, and baddeleyite) for phase identification. We investigated the evolution of Raman and IR activities with respect to epitaxial strain and provide plots of frequency differences as a function of strain for experimental calibration and identification of the strain state of the sample. We found Raman signatures of different hafnia polymorphs: ω(A1g)=300 cm−1 for P42nmc, ω(A1)=343 cm−1 for Pca21, ω(B2)=693 cm−1 for Pmn21, ω(Ag)=513 cm−1 for Pbca (OI), ω(Ag)=384 cm−1 for brookite, and ω(Ag)=496 cm−1 for baddeleyite. We also identified the Raman B1g mode, an anti-phase vibration of dipole moments [ω(B1g)=758 cm−1 for OI and ω(B1g)=784 cm−1 for brookite], as the Raman signature of antipolar Pbca structures. We calculated a large splitting between the longitudinal optical and transverse optical modes [ΔωLO−TO(A1z)=255 cm−1 in Pca21 and ΔωLO−TO(A1)=263 cm−1 in Pmn21] to the same order as those observed in perovskite ferroelectrics and related them to the anomalously large Born effective charges of Hf atoms [Z*(Hf)=5.54].
Effects of heating rate on morphological evolution, microstructure, and mechanical properties of nanoporous gold
Authors: Wu Cheng-Da , Hong Guan-Wen
Published: June 2022

The effects of heating rate during the thermal coarsening of nanoporous gold (NPG) on its morphological evolution, microstructure, and mechanical properties are studied using molecular dynamics simulations. The simulation results show that lower heating rates promote the coarsening of NPG and decreasing porosity. The coarsening proceeds until the end of the heating process, followed by structural relaxation and recovery of the crystalline structure during the cooling process. NPG coarsened at lower heating rates has better mechanical strength. NPG under compression has a much higher dislocation density than that under tension, which results in a significant tension/compression asymmetry. During compression, NPG necking preferentially occurs at smaller ligament junctions and the orientation is [110].
Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)
Authors: Xu Lu T. , Dunning Thom H.
Published: June 2022

Dynamical electron correlation has a major impact on the computed values of molecular properties and the energetics of molecular processes. This study focused on the effect of dynamical electron correlation on the spectroscopic constants (Re, ωe, De), and potential energy curves, ΔE(R), of the covalently bound AH and AF molecules, A = B–F. The changes in the spectroscopic constants (ΔRe, Δωe, ΔDe) caused by dynamical correlation are erratic and, at times, even surprising. These changes can be understood based on the dependence of the dynamical electron correlation energies of the AH and AF molecules as a function of the bond distance, i.e., ΔEDEC(R). At large R, the magnitude of ΔEDEC(R) increases nearly exponentially with decreasing R, but this increase slows as R continues to decrease and, in many cases, even reverses at very short R. The changes in ΔEDEC(R) in the region around Re were as unexpected as they were surprising, e.g., distinct minima and maxima were found in the curves of ΔEDEC(R) for the most polar molecules. The variations in ΔEDEC(R) for R ≲ Re are directly correlated with major changes in the electronic structure of the molecules as revealed by a detailed analysis of the spin-coupled generalized valence bond wave function. The results reported here indicate that we have much to learn about the nature of dynamical electron correlation and its effect on chemical bonds and molecular properties and processes.
Bulk photovoltaic effect modulated by ferroelectric polarization back-switching
Authors: Sheng Yunwei , Fina Ignasi , Gospodinov Marin , Fontcuberta Josep
Published: June 2022

Short-circuit photocurrent due to bulk photovoltaic effect displays an oscillatory dependence on the polarization state of light. Here, we explore how the ferroelectric polarization direction in h-LuMnO3 crystals affects the oscillating short-circuit photocurrent. It is shown that after prepoling the crystal at saturation, at remanence, the direction and amplitude of photocurrent oscillations are no longer dictated by prepoling voltage but are largely modulated by polarization back-switching, here ruled by the imprint field. Thus, the light polarization dependence of photocurrent is also ruled by the imprint field. The impact of these effects on the determination of the Glass coefficients of the material is discussed.
Nonthermal acceleration of atoms as a mechanism of fast lattice heating in ion tracks
Authors: Medvedev Nikita , Volkov Alexander E.
Published: June 2022

Atomic heating in a solid takes place after an impact of a swift heavy ion within a time of electronic cooling there, i.e., ∼100 fs. This implies an extremely fast electron–ion energy exchange (“electron–phonon coupling”) necessary for the production of detected ion tracks. In contrast, laser irradiation experiments and calculations show too slow electron–phonon energy exchange to cause structural changes detected in swift heavy ion tracks in solids. We demonstrate that this contradiction can be resolved by taking into account that electron–phonon coupling is not the sole mechanism of energy exchange between electrons and ions in condensed matter. Excitation of the electronic system alters the potential energy surface of atoms, causing them to accelerate and increase their kinetic energy at ultrashort times.
First-principles prediction of electron grain boundary scattering in fcc metals
Authors: Zhou Tianji , Jog Atharv , Gall Daniel
Published: June 2022

The electron reflection probability r at symmetric twin boundaries Σ3, Σ5, Σ9, and Σ11 is predicted from first principles for the eight most conductive face-centered cubic (fcc) metals. r increases with decreasing interplanar distance of atomic planes parallel to the boundary. This provides the basis for an extrapolation scheme to estimate the reflection probability rr at random grain boundaries, which is relatively small, rr = 0.28–0.39, for Cu, Ag, and Au due to their nearly spherical Fermi surfaces, but approximately two times higher for Al, Ca, Ni, Rh, and Ir with a predicted rr = 0.61–0.72. The metal resistivity in the limit of small randomly oriented grains with fixed average size is expected to be proportional to the materials benchmark quantity ρoλ × rr/(1 − rr), where ρo and λ are the bulk resistivity and bulk electron mean free path, respectively. Cu has the lowest value for this quantity, indicating that all other fcc metals have a higher resistivity in the limit of small randomly oriented grains. Thus, the conductivity benefit of replacement metals for narrow Cu interconnect lines can only be realized if the grains are larger than the linewidth or exhibit symmetric orientation relationships where r < rr.
Geological activity shapes the microbiome in deep-subsurface aquifers by advection
Authors: Zhang Yuran , Horne Roland N. , Hawkins Adam J. , Primo John Carlo , Gorbatenko Oxana , Dekas Anne E.
Published: June 2022

Subsurface environments host diverse microorganisms in fluid-filled fractures; however, little is known about how geological and hydrological processes shape the subterranean biosphere. Here, we sampled three flowing boreholes weekly for 10 mo in a 1478-m-deep fractured rock aquifer to study the role of fracture activity (defined as seismically or aseismically induced fracture aperture change) and advection on fluid-associated microbial community composition. We found that despite a largely stable deep-subsurface fluid microbiome, drastic community-level shifts occurred after events signifying physical changes in the permeable fracture network. The community-level shifts include the emergence of microbial families from undetected to over 50% relative abundance, as well as the replacement of the community in one borehole by the earlier community from a different borehole. Null-model analysis indicates that the observed spatial and temporal community turnover was primarily driven by stochastic processes (as opposed to deterministic processes). We, therefore, conclude that the observed community-level shifts resulted from the physical transport of distinct microbial communities from other fracture(s) that outpaced environmental selection. Given that geological activity is a major cause of fracture activity and that geological activity is ubiquitous across space and time on Earth, our findings suggest that advection induced by geological activity is a general mechanism shaping the microbial biogeography and diversity in deep-subsurface habitats across the globe.
Heterogeneous lattice strain strengthening in severely distorted crystalline solids
Authors: Li Jia , Chen Yang , He Quanfeng , Xu Xiandong , Wang Hang , Jiang Chao , Liu Bin , Fang Qihong , Liu Yong , Yang Yong , Liaw Peter K. , Liu Chain T.
Published: June 2022

Multi–principal element alloys (MPEAs) exhibit outstanding mechanical properties because the core effect of severe atomic lattice distortion is distinctly different from that of traditional alloys. However, at the mesoscopic scale the underlying physics for the abundant dislocation activities responsible for strength-ductility synergy has not been uncovered. While the Eshelby mean-field approaches become insufficient to tackle yielding and plasticity in severely distorted crystalline solids, here we develop a three-dimensional discrete dislocation dynamics simulation approach by taking into account the experimentally measured lattice strain field from a model FeCoCrNiMn MPEA to explore the heterogeneous strain-induced strengthening mechanisms. Our results reveal that the heterogeneous lattice strain causes unusual dislocation behaviors (i.e., multiple kinks/jogs and bidirectional cross slips), resulting in the strengthening mechanisms that underpin the strength-ductility synergy. The outcome of our research sheds important insights into the design of strong yet ductile distorted crystalline solids, such as high-entropy alloys and high-entropy ceramics.
Continuity and change in the evolution of French yes-no questions
Authors: Comeau Philip , King Ruth , LeBlanc Carmen L.
Published: June 2022

This present study contributes to research on the structure of yes-no questions in French. Informed by previous historical linguistic research tracing developments from the Old French period onwards, we focus on qualitative analysis of grammatical commentary and variationist analysis of Acadian French spoken-language data. We compare the evolution of yes-no questions in Acadian, Metropolitan, and Quebec French, reconstructing the history of variants up to the present. While in most cases we encounter slow-moving change, we do find inter-varietal differences in degree of retention of individual variants, including outright loss; in development of stylistic differentiation; and in analogically based innovation. We also find inter-varietal differences in grammatical constraints governing usage and in the fine detail regarding sentential polarity, illuminated in terms of the semantico-pragmatic functions of negative yes-no questions. The overall results underline the importance of considering sociolinguistic histories, including histories of dialect contact, along with local linguistic markets.
Editorial foreword
Authors: Holmberg Anders , Surányi Balázs
Published: June 2022

This article introduces the Journal of Uralic Linguistics, outlining its motivations, aims and scope. It also
provides a brief overview of the contents of the inaugural issue, which contains four research papers by leading scholars in the
field.
Research strategy for constructing a green infrastructure network based on spatial prioritization
Authors: Wang Dongmeng , Liu Chang , Guo Yue , Tang Puxia , Jiao Jie , Kong Weihan , Zhang Ling , Liu Yiping , Kong Dezheng
Published: June 2022

The destruction of the ecological system caused by urban expansion has led to the environmental deterioration, cities have become increasingly vulnerable. In this study, six districts and counties along the Yellow River in Zhengzhou were selected as the study area. First, green infrastructure elements were extracted by morphological spatial pattern analysis. Then, outside the urban areas, we used connectivity analysis to evaluate the importance of core areas, adopted minimum cumulative resistance model to extract potential corridors, and identified the important corridors by using the gravity model. Finally, in the urban areas, we set up an evaluation system to assess the demands for ecosystem services. The results showed that: (1) Seven landscape types of green infrastructure be identified in study area. (2) There are 17 vital cores, 136 potential corridors, and 24 vital corridors outside the urban areas. (3) The blocks with high demand for ecosystem services are mostly concentrated in the old blocks with dense populations and poor infrastructure, and there are 5 blocks with comprehensive high-demand. Based on identified importance for green infrastructure land space, and high-demand level for ecosystem services areas in this study, a green infrastructure net plan was proposed based on spatial conservation prioritisation.
Ubiquitinating the way to T cell metabolism
Authors: McPhedran Sarah , Lum Julian J.
Published: June 2022

In this issue, Harris et al. (2022. J. Cell Biol.https://doi.org/10.1083/jcb.202203095) show that phosphofructokinase is a substrate for ubiquitination by Fbxo7, a key protein in the ubiquitination pathway. Their findings point to a new interplay between metabolic enzyme degradation in the regulation of T cells.
A close shave: How SARS-CoV-2 induces the loss of cilia
Authors: Fonseca Barbara F. , Chakrabarti Lisa A.
Published: June 2022

Wang et al. report in this issue (2022. J. Cell Biol.https://doi.org/10.1083/jcb.202108015) that the SARS-CoV-2 protein ORF10 increases the activity of the E3 ligase CUL2ZYG11B, leading to the degradation of multiple ciliary proteins. The resulting loss of cilia may facilitate the spread of SARS-CoV-2 in the respiratory tree.
Efficient system-level simulations of thermal wind sensors considering environmental factors
Authors: Wang Yun-Quan , Zhou Zai-Fa , Yi Zhen-Xiang , Qin Ming , Huang Qing-An
Published: June 2022

For the development of micro-electro-mechanical system (MEMS) technology during the past several years, MEMS design has requirements of high precision, high efficiency, iterative design, joint design of structure and circuit and so on. With the improvement of thermal wind sensor performance requirements and the complexity of the application environment, it is becoming increasingly difficult to ignore the impact of environmental factors. However, there is no system-level model considering the influence of environmental factors adequately in macro model. To solve these problems, a 2D thermal wind sensor macro model considering environmental factors is proposed. In order to build a macro model which can reflect the output of sensors in different environments, this paper, starting from the basic law of heat transfer, proposes an accurate macro model of the thermal wind sensor. The model proposed in this study accurately considers the influence of thermal and transport properties in different environments, and can be simulated together with the interface circuits in Cadence software. The results indicate that the variation of temperature and atmospheric pressure in the natural range can affect the sensor output by more than 15%, and the influence of relative humidity should not be ignored when the temperature is higher than 70 °C. Furthermore, the flow direction over the sensor can be further studied according to the 2D equivalent circuit model. The simulation results agree well with the experimental results, and the results can provide a valuable reference for the research and practical application of thermal wind sensors.
Magnetic behavior of Ru substituted skyrmion metal MnSi
Authors: Samatham S Shanmukharao , Singh Saurabh , Patel Akhilesh Kumar , Shravan Kumar Reddy S , Takeuchi Tsunehiro , Suresh K G
Published: June 2022

We report on the structural and magnetic properties of Ru substituted skyrmion metal MnSi i.e. Mn

1
−
x

Ru
x
Si for the nominal compositions of

0
⩽
x
⩽
0.5

. The composition–temperature (x–T) phase diagram illustrates the substitution-driven changes in the magnetic behavior. It is confirmed that the magnetic ordering temperature (para-to helimagnetic)

T

t
r

and the effective magnetic

μ

e
f
f

moment decrease with increasing x. This indicates the suppression of magnetic order by the substitution of Ru in MnSi. However, the magnetic nature is sustained up to a concentration of about x = 0.1 above which the system exhibits spin-glass like nature as inferred from the negative Curie–Weiss temperature

θ

C
W

, reduced magnetic moment (of the order 10

−
2

 

μ

B

f
.
u
.

−
1

) and linear M–H (at 2 K) in x = 0.5. Mn

1
−
x

Ru
x
Si is found to avoid the quantum phase transition and exhibits a composition-driven magnetic to spin-glass like transition.
Thermal diffusion behavior of Fe/Cu/Ni multilayer coatings: a molecular dynamics study
Authors: Dai Guixin , Wu Shiping , Huang Xixi , Wang Mingjie , Teng Xiangqing
Published: June 2022

In this paper, the thermal diffusion behavior of Fe/Cu/Ni multilayer coatings was investigated by molecular dynamics. The results show that the Fe, Cu, and Ni elements can diffuse each other at 1250 K. Meanwhile, the intrinsic diffusion coefficients and interdiffusion coefficients of the Fe, Cu, and Ni were calculated. Besides, the diffusion mechanism for high melting-point elements of Fe and Ni at 1250 K was analyzed in the paper. According to the simulation result, the Fe and Ni lattices were disturbed by the active Cu particles. Fe and Ni particles at higher energies may move out of their original positions and migrate into the Cu lattice randomly. Thus, the Fe and Ni elements were involved in the thermal diffusion. This can be confirmed by the decrease of the peak and the disappearance of the secondary peak in the radial distribution function curves. However, the position of the curve peaks did not change. Thus, the lattice structure was still maintained during the whole diffusion process. The thermal diffusion of the three elements was carried out by particle substitution at the lattice positions. It was a solid phase diffusion process. Furthermore, there was a clear particle diffusion asymmetry at the original interface of the element. It was consistent with the diffusion asymmetry of diffusion-couple experiments. The primary reason for this diffusion asymmetry was the difference in the interaction potential of the three elements. This asymmetry was ultimately reflected in the intrinsic diffusion coefficient and the interdiffusion coefficient of each element. For the Fe–Cu–Ni ternary system, the largest diffusion coefficient was copper and the smallest was iron at 1250 K.
Pillar-structured 3D inlets fabricated by dose-modulated e-beam lithography and nanoimprinting for DNA analysis in passive, clogging-free, nanofluidic devices
Authors: Esmek Franziska M , Erichlandwehr Tim , Brkovic Nico , Pranzner Nathalie P , Teuber Jeremy P , Fernandez-Cuesta Irene
Published: June 2022

We present the fabrication of three-dimensional inlets with gradually decreasing widths and depths and with nanopillars on the slope, all defined in just one lithography step. In addition, as an application, we show how these micro- and nanostructures can be used for micro- and nanofluidics and lab-on-a-chip devices to facilitate the flow and analyze single molecules of DNA. For the fabrication of 3D inlets in a single layer process, dose-modulated electron beam lithography was used, producing depths between 750 nm and 50 nm along a 30 μm long inlet, which is additionally structured with nanometer-scale pillars randomly distributed on top, as a result of incomplete exposure and underdevelopment of the resist. The fabrication conditions affect the slope of the inlet, the nanopillar density and coverage. The key parameters are the dose used for the electron beam exposure and the development conditions, like the developer’s dilution, stirring and development time. The 3D inlets with nanostructured pillars were integrated into fluidic devices, acting as a transition between micro and nanofluidic structures for pre-stretching and unfolding DNA molecules, avoiding the intrusion of folded molecules and clogging the analysis channel. After patterning these structures in silicon, they can be replicated in polymer by UV nanoimprinting. We show here how the inlets with pillars slow down the molecules before they enter the nanochannels, resulting in a 3-fold decrease in speed, which would translate to an improvement in the resolution for DNA optical mapping.
Amentoflavone-loaded nanoparticles enhanced chemotherapy efficacy by inhibition of AKR1B10
Authors: Zhao Fang , Qian Yumei , Li Hongxia , Yang Yang , Wang Jing , Yu Weixiong , Li Min , Cheng Wei , Shan Lingling
Published: June 2022

Therapeutic nanoparticles can be combined with different anticancer drugs to achieve a synergistic therapy and avoid the limitations of traditional medicine and thus have clinical prospects for cancer. Herein, an effective nanoplatform was developed for self-assembling AMF@DOX-Fe3+-PEG nanoparticles (ADPF NPs) via the coordination of ferric ions (Fe3+), amentoflavone (AMF), doxorubicin (DOX), and PEG-polyphenol. The ADPF NPs possessed high drug loading efficiency, good stability and dispersion in water, prolonged blood circulation, and pH-dependent release, which leading to targeted drug transport and enhanced drug accumulation in the tumor. The AMF from the ADPF NPs could inhibit the expression of the Aldo-keto reductase family 1B10 (AKR1B10) and nuclear factor-kappa B p65 (NF-κB p65), which reduced the cardiotoxicity induced by DOX and enhanced the chemotherapy efficacy. This study established a new strategy of combining drug therapy with a nanoplatform. This new strategy has a wide application prospect in clinical tumor therapy.
Mass and density determination of porous nanoparticle films using a quartz crystal microbalance
Authors: van Ginkel Hendrik Joost , Vollebregt Sten , Schmidt-Ott Andreas , Zhang Guo Qi
Published: June 2022

A method is presented to directly measure the mass output of an impaction printer coupled with a spark ablation generator. It is based on a quartz crystal microbalance and shown to be reliable in quantifying mass deposition rate. Here, the method is demonstrated with an Au nanoparticle aerosol synthesized under several spark ablation and deposition settings. Changes in the deposition rate in response to changed synthesis conditions follow the spark ablation models on generation rate made in previous studies, validating this novel measurement method. In combination with the volume of a deposit, a good estimate of the film porosity can be made. The Au nanoparticle films synthesized here have a low porosity of 0.18 due to extensive restructuring and compaction on impact with the substrate. The porosity is found to be insensitive to deposition settings and is constant throughout the film. The simplicity and low cost of a quartz crystal microbalance setup make this an accessible method to determine porosity in porous thin films.
Self-assembly of anisotropy gold nanocubes into large area two-dimensional monolayer superlattices
Authors: Li Jinlan , Liu Xuejie , Jin Jing , Yan Nan , Jiang Wei
Published: June 2022

The spontaneous self-assembly of metal nanocrystals into two-dimensional (2D) monolayer superlattices with highly ordered symmetry and configuration paves the way towards the fabrication of functional materials. However, there remains great challenge for anisotropic nanocrystals to self-assembly into high quality superlattice because of the orientation and configuration consistency. Here, a facile yet universal solvent annealing driven 2D interfacial assembly of synthetic dried metal nanocrystals is firstly developed to realize the construction of the non-close-packing 2D monolayer gold nanocube (AuNC) superlattice with tunable interparticle distance and internal configurations (i.e. face-to-face and hexagonally-packed arrangement), which is achieved by precisely controlling molecular weight of polymer ligands tethered on AuNCs and the van der Waals forces between the adjacent AuNCs. In addition, the scale of the generated 2D monolayer AuNC superlattice with highly ordered internal arrangement and orientation can reach up to hundreds of micrometers, thus acquiring significant surface-enhanced Raman scattering performance of the large scale superlattice due to the strong plasma coupling effect. This strategy not only provides a robust route to fabricate nanocrystal superlattice structures but also offers a promising platform for preparing diverse functional materials with potential applications in electronics, photonics, detections, and others.
A personalized deep learning denoising strategy for low-count PET images
Authors: Liu Qiong , Liu Hui , Mirian Niloufar , Ren Sijin , Viswanath Varsha , Karp Joel , Surti Suleman , Liu Chi
Published: June 2022

Objective. Deep learning denoising networks are typically trained with images that are representative of the testing data. Due to the large variability of the noise levels in positron emission tomography (PET) images, it is challenging to develop a proper training set for general clinical use. Our work aims to develop a personalized denoising strategy for the low-count PET images at various noise levels. Approach. We first investigated the impact of the noise level in the training images on the model performance. Five 3D U-Net models were trained on five groups of images at different noise levels, and a one-size-fits-all model was trained on images covering a wider range of noise levels. We then developed a personalized weighting method by linearly blending the results from two models trained on 20%-count level images and 60%-count level images to balance the trade-off between noise reduction and spatial blurring. By adjusting the weighting factor, denoising can be conducted in a personalized and task-dependent way. Main results. The evaluation results of the six models showed that models trained on noisier images had better performance in denoising but introduced more spatial blurriness, and the one-size-fits-all model did not generalize well when deployed for testing images with a wide range of noise levels. The personalized denoising results showed that noisier images require higher weights on noise reduction to maximize the structural similarity and mean squared error. And model trained on 20%-count level images can produce the best liver lesion detectability. Significance. Our study demonstrated that in deep learning-based low dose PET denoising, noise levels in the training input images have a substantial impact on the model performance. The proposed personalized denoising strategy utilized two training sets to overcome the drawbacks introduced by each individual network and provided a series of denoised results for clinical reading.
Exploring novel algorithms for atrial fibrillation detection by driving graduate level education in medical machine learning
Authors: Rohr Maurice , Reich Christoph , Höhl Andreas , Lilienthal Timm , Dege Tizian , Plesinger Filip , Bulkova Veronika , Clifford Gari , Reyna Matthew , Hoog Antink Christoph
Published: June 2022

During the lockdown of universities and the COVID-Pandemic most students were restricted to their homes. Novel and instigating teaching methods were required to improve the learning experience and so recent implementations of the annual PhysioNet/Computing in Cardiology (CinC) Challenges posed as a reference. For over 20 years, the challenges have proven repeatedly to be of immense educational value, besides leading to technological advances for specific problems. In this paper, we report results from the class ‘Artificial Intelligence in Medicine Challenge’, which was implemented as an online project seminar at Technical University Darmstadt, Germany, and which was heavily inspired by the PhysioNet/CinC Challenge 2017 ‘AF Classification from a Short Single Lead ECG Recording’. Atrial fibrillation is a common cardiac disease and often remains undetected. Therefore, we selected the two most promising models of the course and give an insight into the Transformer-based DualNet architecture as well as into the CNN-LSTM-based model and finally a detailed analysis for both. In particular, we show the model performance results of our internal scoring process for all submitted models and the near state-of-the-art model performance for the two named models on the official 2017 challenge test set. Several teams were able to achieve F1 scores above/close to 90% on a hidden test-set of Holter recordings. We highlight themes commonly observed among participants, and report the results from the self-assessed student evaluation. Finally, the self-assessment of the students reported a notable increase in machine learning knowledge.