bluuebunny/crossref_metadata_2025 huggingface dataset:
Luminescence color change of [3,4-difluoro-2,6-bis(5-methyl-2-pyridyl)phenyl-κ3N,C1,N′]cyanidoplatinum(ii) by aggregation
Authors: Hattori Shingo , Nakano Takumi , Kobayashi Nanako , Konno Yuri , Nishibori Eiji , Galica Tomasz , Shinozaki Kazuteru
Published: September 2022

A newly designed Pt(ii) complex showing a variety of emission colors depending on the degree of stacking is capable of sensing chloroform vapor.
Carvacrol preserves antioxidant status and attenuates kidney fibrosis via modulation of TGF-β1/Smad signaling and inflammation
Authors: Ram Chetan , Gairola Shobhit , Syed Abu Mohammad , Verma Shobhit , Mugale Madhav Nilakanth , Sahu Bidya Dhar
Published: September 2022

Carvacrol maintained the renal antioxidant defense, interfered with the EMT and TGF-β1/Smad signaling axis, and impeded the inflammatory response in the obstructed kidneys.
Artemisia sphaerocephala Krasch polysaccharide promotes adipose thermogenesis and decreases obesity by shaping the gut microbiota
Authors: Zeng Xiaoqian , Ren Daoyuan , Li Donglu , Du Haiping , Yang Xingbin
Published: September 2022

This study was designed to investigate the underlying mechanism of Artemisia sphaerocephala Krasch polysaccharide (ASKP) against obesity.
An integrated microfluidic device for multiplexed imaging of spatial gene expression patterns of Drosophila embryos
Authors: Zhu Hongcun , Shen Wenting , Luo Chunxiong , Liu Feng
Published: September 2022

An integrated microfluidic device to achieve embryo trapping with orientation selectivity and sequential imaging on multiple protein spatial profiles of Drosophila embryos via n cycles of immunofluorescence staining and de-staining.
Regio- and stereoselective synthesis and evaluation of densely functionalized bispiro[oxindole-isoxazole-indandione] hybrids as anticancer agents
Authors: Yin Zhi-Gang , Liu Xiong-Wei , Chen Lin , Liu Xiong-Li , Pan Bo-Wen , Zhou Ying
Published: September 2022

This is the combination of three key pharmacophores through bispiro quaternary carbon atoms and evaluation of their anticancer activity.
Single charge control of localized excitons in heterostructures with ferroelectric thin films and two-dimensional transition metal dichalcogenides
Authors: Dai Danjie , Wang Xinyan , Yang Jingnan , Dang Jianchen , Yuan Yu , Fu Bowen , Xie Xin , Yang Longlong , Xiao Shan , Shi Shushu , Yan Sai , Zhu Rui , Zuo Zhanchun , Wang Can , Jin Kuijuan , Gong Qihuang , Xu Xiulai
Published: September 2022

Single charge control of localized excitons has been demonstrated in heterostructures with ferroelectric thin films and two-dimensional transition metal dichalcogenides, which are confirmed with magneto-photoluminescence spectroscopy.
Interfacial layering of hydrocarbons on pristine graphite surfaces immersed in water
Authors: Arvelo Diana M. , Uhlig Manuel R. , Comer Jeffrey , García Ricardo
Published: September 2022

Atomic-scale imaging of liquid water on graphitic surfaces.
Hydrogen-bonded aromatic amide macrocycles: synthesis, properties and functions
Authors: Liu Zejiang , Zhou Yidan , Yuan Lihua
Published: September 2022

This review compiles the synthesis, properties and functions of hydrogen-bonded aromatic amide macrocycles and derivatives. Special attention is paid to their intramolecular hydrogen bonding motifs, which provide a paradigm for molecular design.
Synthesis, computational investigation and biological evaluation of α,α-difluoromethyl ketones embodying pyrazole and isoxazole nuclei as COX inhibitors
Authors: Citarella Andrea , Ielo Laura , Stagno Claudio , Cristani Mariateresa , Muscarà Claudia , Pace Vittorio , Micale Nicola
Published: September 2022

Chemoselective, synthesis of pyrazole and isoxazole α,α-difluoromethyl ketonesvianucleophilic transfer of −CHF2moiety to Weinreb amides is reported.In silicodocking on COX-1 or COX-2 andin vitrobiological assays open new application for α,α-difluorinated ketones.
Deracemization of racemic alcohols combining photooxidation and biocatalytic reduction
Authors: Wang Jianfeng , Peng Yongzhen , Xu Jian , Wu Qi
Published: September 2022

We described a cascade reaction for deracemization of racemic alcohols combining photooxidation and enzymatic reduction under mild conditions without the isolation of intermediate ketones.
Synthesis of pyrrole disulfides via umpolung of β-ketothioamides
Authors: Meng Xiangrui , Guo Weisi , Nan Guangming , Li Ming
Published: September 2022

An efficient protocol for the synthesis of pyrrole disulfides was developed via umpolung of β-ketothioamides under an air atmosphere.
Sulfur vacancies on MoS2 enhanced the activation of peroxymonosulfate through the co-existence of radical and non-radical pathways to degrade organic pollutants in wastewater
Authors: Luo Cai-Wu , Cai Lei , Xie Chao , Li Gang , Jiang Tian-Jiao
Published: September 2022

Sulfur vacancies on MoS2 enhanced the activation of peroxymonosulfate to remove organic pollutants in wastewater.
A novel fluorescent probe of alkyne compounds for putrescine detection based on click reaction
Authors: Kong Fanning , Mu Yilin , Zhang Xian , Lu Qian , Yang Zhizhou , Yao Jinshui , Zhao Liyun
Published: September 2022

Putrescine is a toxic biogenic amine produced in the process of food spoilage, and a high concentration of biogenic amines in foods will cause health problems such as abnormal blood pressure, headaches and tachycardia asthma/worsening asthma.
A first-principles investigation of the linear thermal expansion coefficients of BeF2: giant thermal expansion
Authors: Gan Chee Kwan , Al-Sharif Abdullah I. , Al-Shorman Ammar , Qteish Abdallah
Published: September 2022

A first-principles investigation of the linear thermal expansion coefficients of BeF2.
Open-air green-light-driven ATRP enabled by dual photoredox/copper catalysis
Authors: Szczepaniak Grzegorz , Jeong Jaepil , Kapil Kriti , Dadashi-Silab Sajjad , Yerneni Saigopalakrishna S. , Ratajczyk Paulina , Lathwal Sushil , Schild Dirk J. , Das Subha R. , Matyjaszewski Krzysztof
Published: September 2022

Fully oxygen-tolerant photoinduced atom transfer radical polymerization (photo-ATRP) allowed the synthesis of well-defined polymers using a Cu catalyst and eosin Y at ppm levels in both aqueous and organic media.
Fast relaxing red and near-IR switchable azobenzenes with chalcogen and halogen substituents: periodic trends, tuneable thermal half-lives and chalcogen bonding
Authors: Kerckhoffs Aidan , Christensen Kirsten E. , Langton Matthew J.
Published: September 2022

The synthesis of red-shifted azobenzenes functionalised with heavy chalcogen and halogen substituents is reported, enabling photo-switching with red and near IR light and Z → E thermal isomerization rates spanning seven orders of magnitude.
Correction: Study of thermal material properties for Ta- and Al-substituted Li7La3Zr2O12 (LLZO) solid-state electrolyte in dependency of temperature and grain size
Authors: Neises Julian , Scheld Walter Sebastian , Seok Ah-Ram , Lobe Sandra , Finsterbusch Martin , Uhlenbruck Sven , Schmechel Roland , Benson Niels
Published: September 2022

Correction for ‘Study of thermal material properties for Ta- and Al-substituted Li7La3Zr2O12 (LLZO) solid-state electrolyte in dependency of temperature and grain size’ by Julian Neises et al., J. Mater. Chem. A, 2022, 10, 12177–12186, https://doi.org/10.1039/D2TA00323F.
Serum metabolome alterations in patients with early nonalcoholic fatty liver disease
Authors: Wang Xuemei , Rao Benchen , Wang Haiyu , Liu Chao , Ren Zhigang , Yu Zujiang
Published: September 2022

Background: Although metabolomic analysis for patients with nonalcoholic fatty liver disease (NAFLD) was a promising approach to identify novel biomarkers as targets for the diagnosis of NAFLD, the serum metabolomics profile of early-stage NAFLD patients from central China remain unknown. Objective: The aim of the present study was to explore the metabolic characteristics of patients with early-stage NAFLD based on the ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) technology, to identify differential metabolites and perform functional analysis, and especially, to establish a novel early NAFLD clinical diagnostic tool. Results: Compared with healthy controls, serum metabolite species increased significantly in early stage NAFLD patients. Expression of 88 metabolites including 1-naphthylmethanol, rosavin, and theophylline were up-regulated in early NAFLD, while 68 metabolites including 2-hydroxyphenylacetic acid and lysophosphatidylcholine (24:1(15Z)) were down-regulated. The early NAFLD classifier achieved a strong diagnostic efficiency in the discovery phases (80.99%) and was successfully verified in the validation phases (75.23%). Conclusions: These results advance our understanding about the composition and biological functions of serum metabolites of early NAFLD. In addition, serum metabolic markers can serve as an efficient diagnostic tool for the early-stage NAFLD.
The antioxidant and anti-inflammatory effects of Eremina desertorum snail mucin on experimentally induced intestinal inflammation and testicular damage
Authors: Ibrahim Amina M. , Morad Mostafa Y. , El-Khadragy Manal F. , Hammam Olfat A.
Published: September 2022

Eremina desertorum snail mucin antioxidant and anti-inflammatory effects were investigated against carbon tetrachloride (CCl4)-intestinal inflammation and testes damage. Male albino mice were intraperitoneally injected with 0.5 ml/kg b.wt of 40% CCl4, twice a week for 8 weeks. The treated groups were treated orally with mucin (after 8 weeks of CCl4 intoxication, twice a week for 4 weeks). CCl4 caused significant increases in C-reactive protein, lipid peroxidation, interleukin-2 levels and caspase-3, while decreasing the total proteins levels, activities of catalase, superoxide dismutase, and glutathione reductase contents, testosterone and 17β estradiol levels compared with the control mice. The improvements of these parameters occurred after treatment with E. desertorum mucin, where all the biochemical measurements tended to restore to the normal values. Histopathologically, CCl4 caused ulceration in the columnar mucin secreting cells that lined the ileal mucosa, partial loss of goblet cells, abnormal villous/crypt ratio, and submucosal infiltrate of the inflammatory cells. Also, sections of testis showed alterations in the developmental spermatogenic arrangement of the same seminiferous tubules, with no spermatozoa in the center. Improvements in these architectures occurred after administration of mucin, where sections showed almost normal histological structure. In conclusion, E. desertorum mucin could be used as a supplementary material as it has antioxidant and anti-inflammatory effects; besides it has low cost.
Three‐state time‐modulated array‐enabled directional modulation for secure orthogonal frequency‐division multiplexing wireless transmission
Authors: Huang Gaojian , Ding Yuan , Ouyang Shan , Fusco Vincent
Published: September 2022

Recent works have shown that by using time‐modulated arrays (TMAs), directional modulation (DM) physical‐layer secured transmitters for orthogonal frequency‐division multiplexing (OFDM) wireless data transfer can be constructed. In this paper, three‐state TMAs are introduced for OFDM DM systems which allow more flexible manipulation of the injected orthogonal artificial noise and hence improve security. In particular, this paper presents for the first time both static and dynamic three‐state time‐modulated OFDM DM systems. Simulated bit error rate (BER) spatial distributions are shown for various system configurations in order to illustrate representative examples of secrecy performance enhancement that can be achieved by the proposed transmitter arrangement.
Steady‐state PMU data selection for parameter identification of transmission line considering the influence of measurement error
Authors: Hong Haiyan , Kong He , Gu Lei , Ma Jing , Xu Feiyang , Xue Ancheng
Published: September 2022

Phasor measurement units (PMUs) are important data source for parameter identification of the transmission line (TL). However, the “seesaw” phenomenon exists in the identified susceptance and reactance (B&X) based on real‐world PMU data, that is, the accuracy of X increases with the increase of the active power transmitted in the TL (APT), while the accuracy of B decreases. Recognizing the above, with the approximations of the opposite influence characteristics of relative errors of the identified B&X with respect to the APT, this paper proposes a method of selecting the steady‐state PMU data to improve the accuracy of the identified B&X. In detail, firstly, the “seesaw” phenomenon of the identified B&X is demonstrated based on the real‐world and the simulated PMU data. Secondly, the approximate relationship between the relative errors of B&X and the APT is derived and summarized, which can explain the “seesaw” phenomenon theoretically. Thirdly, combining the above relationships and the principle that B/X identified with the low/high APT respectively, the practical thresholds of APT for B&X identification are determined, and then, the method for selecting the steady‐state PMU data is proposed. Finally, results using both the simulated and the real‐world data demonstrate the effectiveness and practicality of the proposed method.
Motion deblurring algorithm for wind power inspection images based on Ghostnet and SE attention mechanism
Authors: Gao Ruxin , Wang Tengfei
Published: September 2022

Aiming at the problem of motion blur in the inspection image of wind power generation equipment, an improved fast motion blur removal method based on deblurganv2 is proposed in this paper. Firstly, according to the characteristics of disparate local motion blur degrees and different global motion blur directions of the wind power inspection image, the real wind power fuzzy image data set is collected and produced. Secondly, according to the characteristics of the single background of the wind power inspection image and the requirements of fast and effective processing, the lightweight network Ghostnet is redesigned as the backbone network of the Deblurganv2 generator to reduce the number of network parameters and calculations. Finally, five SE channel attention mechanism layers are added to GhostNet to strengthen feature extraction, and the upsampling process is optimized through bilinear interpolation, to improve the deblurring performance of the wind power inspection image. The experimental results show that compared with other algorithms, the proposed algorithm has a higher peak signal‐to‐noise ratio and structural similarity, the network model parameters are compressed to 6.1 MB, and the reasoning speed is improved to 0.42 s.
A method for transforming 2D imaging features with the AFSS‐loaded rotating Luneberg lens reflector
Authors: Xu Yong , Feng Dejun , Wang Junjie , Sui Ran
Published: September 2022

The micro‐motion target can perform micro‐Doppler modulation on the electromagnetic wave due to motion components in different directions, leading to the defocus effect of the target imaging feature along the azimuth direction. This phenomenon has been widely concerned and investigated in the field of target recognition and anti‐recognition. However, the micro‐motion target fails to transform image features along the distance direction according to its slow mechanical modulation speed. In comparison, electromagnetic metasurfaces can flexibly control the characteristics of electromagnetic waves with faster modulation speed through electronic control. It can realize the image feature transformation along the range direction. Inspired by this idea, a joint modulation method of rotational micro‐motion and electronic control through an active frequency selective surface (AFSS)‐loaded rotating Luneberg lens reflector is proposed. The signal models of micro‐motion modulation and non‐periodic AFSS modulation are established separately. On this basis, the imaging properties of the joint modulation are further analysed and the two‐dimensional (2D) defocusing phenomenon of the image is discovered. Moreover, the simulation of the measured synthetic aperture radar (SAR) data with different modulation methods is conducted to demonstrate the effectiveness of the proposed method.
Power converter fault classification method based on multi-feature selection algorithm
Authors: CHI Chengzhi , PAN Zhen , XU Zhao , ZHANG Yitong
Published: September 2022

In the process of fault diagnosis for the core components of the integrated modular avionics power conversion module, selecting appropriate features can effectively improve the efficiency and classification accuracy of the model, and greatly reduce the computational complexity of the learning algorithm. This paper first designs a typical Sepic structure DC-DC converter model to simulate the typical fault types of the DC-DC converter; secondly, the corresponding original data is obtained through simulation; after data preprocessing, feature extraction and using multiple feature selection fusion algorithm, BP neural network method is used finally for fault diagnosis analysis of DC-DC converter. The simulation verifies the effectiveness of the above method.
Study on the vidcous flow around foils with a multi-resolution smooth particle hydrodynamics method
Authors: HUANG Xiaoting , SUN Pengnan , LYU Hongguan , YIN Xiaorui , DONG Jiaxu
Published: September 2022

Considering the real viscosity of the fluid, the multi-resolution smooth particle hydrodynamics method is applied to numerically simulate and verify the flow around the foils at different Reynold numbers. In the framework of SPH, the Lagrangian coherent structure can be easily visualized, thus the details of the vortex can be reproduced. In order to overcome the SPH numerical instability when simulating the flow around airfoil at high Reynolds number, the tension instability control and the particle shifting techniques are adopted, thus the numerical accuracy of the pressure and velocity fields are much improved. The analysis of the flow around the foil shows that the SPH method can accurately calculate the velocity and pressure fields, and perform good force monitoring and prediction. In addition, compared to the traditional vortex capturing method based on Euler velocity field, the Lagrangian coherent structure can also effectively reveal the characteristics and the evolution of vortex. The study indicates that the SPH method owns distinguished advantages in the simulation of fluid dynamics problems considering the real viscous boundary layer and vortex motion. In addition, the investigation of the flow around flapping foil demonstrates the capability of the SPH method for simulation with moving boundaries.
Relative Energy Deficiency in Sport (RED-S) in Adolescents – A Practical Review
Authors: Gould Rebecca Jane , Ridout Ashley Jane , Newton Julia L
Published: September 2022

There are many immediate and longer-term physical, psychological and metabolic benefits of being active during adolescence. These benefits exist when exercise and physical activity are undertaken in a state of energy balance. When exercise occurs in an environment of low energy availability, this is currently termed relative energy deficiency in sport and there are potential significant negative effects on mental well-being, bone, endocrine and metabolic health. Therefore, relative energy deficiency in sport may present to many different specialists or allied health professionals depending upon the symptoms or reasons for seeking help, which include injury, such as bone stress or soft tissue problems, irregular or absent menstruation, stress, anxiety or low mood, or sporting underperformance as examples. The promotion of physical activity in adolescence is a critical part of public health strategy. In parallel with this positive public health message, there needs to be an increase in the awareness of, and education about, relative energy deficiency in sport for those working with and looking after adolescents.This review provides an up to date, practical evidenced based guide on the recognition, investigation and management of relative energy deficiency in sport in the adolescent, both male and female.
Prevalence and Outcomes of Geriatric Traumatic Brain Injury in Developing Countries: A Retrospective Study
Authors: Al-Taei Omar , Al-Mirza Abdulrahman , Ali Mohammed , Al-Kalbani Humaid , Al-Saadi Tariq
Published: September 2022

Introduction The world populace is aging and it is anticipated that 2 billion people will be older than 60 years by 2050. Traumatic brain injury (TBI) is a major cause of death and disability worldwide. In the United States, 2.8 million people pursue medical attention yearly. TBI exemplifies a leading cause of mortality and morbidity among the geriatric age group worldwide.

Methods A retrospective study of geriatric cases who were admitted to the Neurosurgery Department in Khoula Hospital from January 1, 2016, to December 31, 2019, was conducted. Patients' demographics, risk factors, neuro-vital sign, diagnosis, Glasgow coma scale (GCS) on arrival, treatment types, and length of stay (LOS) were recorded.

Results Two hundred and thirty-four patients were admitted due to TBI in four years period. Seventy-five percent of the study cohort were more than 75 years old. Male to female ratio was 2.4:1. Subdural hematoma (SDH) was the most common TBI diagnosis based on computed tomography (77.4%). Most of the patients were having GCS scores of 14 to 15 (67.9%). Sixteen percent of the patients received antiepileptic medications. The majority of the patients underwent surgical intervention (70.5%). Eighty percent of the patients stayed in the hospital for less than 15 days. There was a significant difference between the LOS and type of surgery. Subarachnoid hemorrhage was found to have the highest mean age (79.7 years). Intracerebral hemorrhage patients had the longest LOS in the hospital with a mean of 44.2 days. There was no significant difference between the age of patients and type of surgery.

Conclusion The number of TBI in the elderly population is increasing annually. The most common type of TBI in our cohort was SDH and most of the patients were treated with burr hole surgery.
Nerve-End Capping Treatment with a Polyglycolic Acid Conduit for Rat Sciatic Neuroma: A Preliminary Report
Authors: Onode Ema , Uemura Takuya , Hama Shunpei , Yokoi Takuya , Okada Mitsuhiro , Takamatsu Kiyohito , Nakamura Hiroaki
Published: September 2022

Background The treatment of painful neuroma remains challenging. Recently, a nerve-end capping technique using a bioabsorbable nerve conduit was newly introduced to treat amputation neuroma. A collagen-coated polyglycolic acid (PGA) conduit has been commercially available for the reconstruction of peripheral nerve defects, yielding successful clinical outcomes. However, no experimental research has been conducted using this PGA nerve conduit as capping device for treating amputation neuroma. The purpose of this study was to investigate nerve-end capping treatment with the PGA conduit in the rat sciatic nerve amputation model, focusing on histological scar formation and neuroinflammation.

Methods Forty-seven rats were divided into two groups: no capping (transected nerve stump without capping; n = 25) and capping (nerve-end capping with collagen-coated PGA nerve conduit; n = 22). Twelve weeks after sciatic neurectomy, neuropathic pain was evaluated using the autotomy score. Stump neuromas were histologically evaluated or perineural scar and neuroinflammation.

Results While autotomy scores gradually exacerbated in both groups, they were consistently lower in the capping group at 4, 8, and 12 weeks postprocedure. Twelve weeks after surgery, the transected nerve stumps in the no-capping group had formed macroscopic bulbous neuromas strongly adhering to surrounding tissues, whereas they remained wrapped with the PGA nerve conduits loosely adhering to surrounding tissues in the capping group. Histologically, distal axonal fibers were expanded radially and formed neuromas in the no-capping group, while they were terminated within the PGA conduit in the capping group. Perineural scars and neuroinflammation were widely found surrounding the randomly sprouting nerve end in the no-capping group. In capped counterparts, scars and inflammation were limited to closely around the terminated nerve end.

Conclusion Nerve-end capping with a collagen-coated PGA conduit after rat sciatic neurectomy might prevent neuroma formation by suppressing perineural scar formation and neuroinflammation around the nerve stump, potentially relieving neuropathic pain.
Grading studies for efficient thermoelectric devices using combined 1D material and device modeling
Authors: Ponnusamy P. , Naithani H. , Müller E. , de Boor J.
Published: September 2022

The efficiency at which thermoelectric generators (TEGs) can convert heat into electrical energy is governed by the properties of the employed functional materials. For a given thermoelectric (TE) material, efficiency needs to be maximized by adjusting, e.g., the carrier concentration n. Usually, chemically homogeneous materials with a constant n along the leg are employed to fabricate TEG. However, for most TE materials, the optimum n has a pronounced temperature dependence, typically increasing toward the hot side of the leg. A local variation of n, either continuously (grading) or discontinuously (segmenting), thus has the potential to increase the efficiency of TEGs substantially. Predictions on efficiency gain are challenging, and an adequate physical model for the thermoelectric transport properties in the material as well as the device is required here. To address this challenge, we have combined a two-band model to describe the material properties with a device model based on the solution of the one-dimensional heat equation. Using Mg2Sn as an example, we have adjusted the n profile to maximize the thermoelectric figure of merit locally. We show that this would result in an increase in conversion efficiency by more than 7% for cold and hot side temperatures of 300 and 700 K, respectively. Using a thermoelectric self-compatibility criterion, we verify that the calculated n profile is indeed close to the best possible one. The presented methodology can be transferred to other material systems, and we show that it can also be used to calculate the effect of other, practically more feasible n profiles.
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Authors: Knecht Stefan , Repisky Michal , Jensen Hans Jørgen Aagaard , Saue Trond
Published: September 2022

Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic and spin–orbit two-electron picture-change effects (PCEs) arising within an exact two-component (X2C) Hamiltonian framework. Both approaches, dubbed amfX2C and e(xtended)amfX2C, allow us to uniquely tailor PCE corrections to mean-field models, viz. Hartree–Fock or Kohn–Sham DFT, in the latter case also avoiding the need for a point-wise calculation of exchange–correlation PCE corrections. We assess the numerical performance of these PCE correction models on spinor energies of group 18 (closed-shell) and group 16 (open-shell) diatomic molecules, achieving a consistent ≈10−5 Hartree accuracy compared to reference four-component data. Additional tests include SCF calculations of molecular properties such as absolute contact density and contact density shifts in copernicium fluoride compounds (CnFn, n = 2,4,6), as well as equation-of-motion coupled-cluster calculations of x-ray core-ionization energies of 5d- and 6d-containing molecules, where we observe an excellent agreement with reference data. To conclude, we are confident that our (e)amfX2C PCE correction models constitute a fundamental milestone toward a universal and reliable relativistic two-component quantum-chemical approach, maintaining the accuracy of the parent four-component one at a fraction of its computational cost.
Resilience of supply-chain systems under perturbations: A network approach
Authors: Zhou Weiwei , Zhang Qin
Published: September 2022

Supply-chain systems (SCSs) are an indispensable part of our daily infrastructures. Note that a small perturbation in a SCS can be amplified, eliciting cascading failures. It is of significant value to ensure a high resilience of SCSs. However, due to the complexity of SCSs, it is quite challenging to study their resilience under conditions of perturbations. In view of this, this paper presents a complex network perspective toward the resilience of SCSs. To achieve this goal, a complex SCS is modeled as a multilayer supply-chain network (SCN) with physical organizations being modeled as nodes and interactions among them as edges. A modeled SCN contains three types of nodes, i.e., suppliers, manufacturers, and retailers. An algorithm is proposed to construct a multilayer SCN. For each layer of a multilayer SCN, two kinds of networks, i.e., networks with Poisson degree distributions and networks with power-law degree distributions, are considered. For a given multilayer SCN, a ripple-effect network model is proposed to analyze its resilience under perturbations. Regarding the perturbations, two scenarios, i.e., random node failures and target node failures, are adopted in this research. In order to validate the effectiveness of the proposed network perspective, simulations on computer-generated SCNs are carried out. Interestingly, it is found that the resilience of SCNs under both random and target perturbations presents a discontinuous phase-change phenomenon, which indicates that SCNs are quite fragile under perturbations. It is further noticed that SCNs with power-law degree distributions are relatively more robust than SCNs with Poisson degree distributions. Although SCNs are found to be fragile, it has been discovered that denser interactions between different system organizations can enhance the network’s resilience.
Understanding the switching mechanism of oxygen-doped Sb phase-change material: Insights from first principles
Authors: Sun Yuemei , Yuan Li , Zhu Xiaoqin , Wu Weihua , Hu Yifeng , Song Zhitang
Published: September 2022

The crystalline–amorphous–crystalline transition process of an oxygen-tuned Sb phase-change material has been obtained by employing ab initio molecular dynamic calculations. By analyzing the local atomic arrangement and the electron structure of the SbO system, the intrinsic mechanism is explored to comprehend the material function: (1) ultrafast crystallization and difficulty in creating a glassy state of a pure Sb material might be caused by the resonance bonding of linear arrangement Sb atoms in the rhombohedral phase; (2) the impurity oxygen atoms break the medium and long-range linear arrangement of the Sb network by steric effects and change the electronic structure of these Sb atoms bonded to oxygen atoms, i.e., the obvious increase in electron localization and the great decrease in state distribution around the Fermi surface due to the high electronegativity of oxygen. These factors set an effective barrier for crystallization and improve the amorphous stability and, thus, data retention. The present research and scheme provide important insights into the engineering and manipulation of a phase-change material through first-principles calculations toward non-volatile phase change memory.
Two dimensional LiMgAs: A topological quantum catalyst for hydrogen evolution reaction
Authors: Sattigeri Raghottam M. , Jha Prafulla K. , Śpiewak Piotr , Kurzydłowski Krzysztof J.
Published: September 2022

Quantum materials, such as topological insulators (TIs), are promising due to diverse applications of their robust surface/edge states in the bulk three-dimensional (3D) and two-dimensional (2D) regimes. Such conducting surface states in 3D systems host “electron baths,” which are known to facilitate catalysis. However, the analogous effects in 2D scenarios wherein conducting helical edge states leading to Fermionic accumulation have been scarcely addressed. Using first-principles calculations, we demonstrate that the conducting edge states in 2D TIs, such as LiMgAs, can be exploited to facilitate excellent catalytic response toward hydrogen evolution reactions. The Gibbs free energy in such cases was found to be as low as −0.02 eV, which is quite superior compared to other materials reported in the literature. The concept presented herein can be extended to other well-known 2D TIs and used to realize unconventional topological quantum catalysts for ultra-high performance and efficient catalytic applications.
Flow focusing with miscible fluids in microfluidic devices
Authors: Houston Gemma , Capobianchi Paolo , Oliveira Mónica S. N.
Published: September 2022

In this work, a series of experiments and numerical simulations performed using a volume-of-fluid approach were carried out to investigate the flow of miscible viscous fluid systems through microfluidic flow focusing devices with one central inlet stream (with “fluid 1”) and two lateral inlet streams (with “fluid 2”). The combined effect of the fluid viscosity ratio and the inlet velocity ratio on the characteristics of the central focused outlet stream was assessed in microfluidic channels with different aspect ratios. An analytical expression for the two-dimensional case, relating the width of the central focused stream in the outlet channel with the velocity ratio and the viscosity ratio, was also derived from first principles. The analytical results are in excellent agreement with the two-dimensional numerical results, and the expression is also able to represent well the experimental findings for the configuration with an aspect ratio of 0.84. The width of the central focused outlet stream at the center plane is seen to decrease with both the velocity ratio and the viscosity ratio. The results of the three-dimensional numerical simulations and experimental measurements are in good agreement, producing further insight into the curved interface known to exist when high viscosity contrasts are present in parallel flow systems. It was observed that the interface curvature across the depth of the channel cross section is strongly dependent on the ratio of inlet viscosities and microchannel aspect ratio, highlighting the three-dimensional nature of the flow, in which confinement plays a significant role.
Accretion of the cratonic mantle lithosphere via massive regional relamination
Authors: Wang Zhensheng , Capitanio Fabio A. , Wang Zaicong , Kusky Timothy M.
Published: September 2022

Continental, orogenic, and oceanic lithospheric mantle embeds sizeable parcels of exotic cratonic lithospheric mantle (CLM) derived from distant, unrelated sources. This hints that CLM recycling into the mantle and its eventual upwelling and relamination at the base of younger plates contribute to the complex structure of the growing lithosphere. Here, we use numerical modeling to investigate the fate and survival of recycled CLM in the ambient mantle and test the viability of CLM relamination under Hadean to present-day mantle temperature conditions and its role in early lithosphere evolution. We show that the foundered CLM is partially mixed and homogenized in the ambient mantle; then, as thermal negative buoyancy vanishes, its long-lasting compositional buoyancy drives upwelling, relaminating unrelated growing lithospheric plates and contributing to differentiation under cratonic, orogenic, and oceanic regions. Parts of the CLM remain in the mantle as diffused depleted heterogeneities at multiple scales, which can survive for billions of years. Relamination is maximized for high depletion degrees and mantle temperatures compatible with the early Earth, leading to the upwelling and underplating of large volumes of foundered CLM, a process we name massive regional relamination (MRR). MRR explains the complex source, age, and depletion heterogeneities found in ancient cratonic lithospheric mantle, suggesting this may have been a key component of the construction of continents in the early Earth.
Abundant phosphorus expected for possible life in Enceladus’s ocean
Authors: Hao Jihua , Glein Christopher R. , Huang Fang , Yee Nathan , Catling David C. , Postberg Frank , Hillier Jon K. , Hazen Robert M.
Published: September 2022

Saturn’s moon Enceladus has a potentially habitable subsurface water ocean that contains canonical building blocks of life (organic and inorganic carbon, ammonia, possibly hydrogen sulfide) and chemical energy (disequilibria for methanogenesis). However, its habitability could be strongly affected by the unknown availability of phosphorus (P). Here, we perform thermodynamic and kinetic modeling that simulates P geochemistry based on recent insights into the geochemistry of the ocean–seafloor system on Enceladus. We find that aqueous P should predominantly exist as orthophosphate (e.g., HPO42−), and total dissolved inorganic P could reach 10−7to 10−2mol/kg H2O, generally increasing with lower pH and higher dissolved CO2, but also depending upon dissolved ammonia and silica. Levels are much higher than <10−10mol/kg H2O from previous estimates and close to or higher than ∼10−6mol/kg H2O in modern Earth seawater. The high P concentration is primarily ascribed to a high (bi)carbonate concentration, which decreases the concentrations of multivalent cations via carbonate mineral formation, allowing phosphate to accumulate. Kinetic modeling of phosphate mineral dissolution suggests that geologically rapid release of P from seafloor weathering of a chondritic rocky core could supply millimoles of total dissolved P per kilogram of H2O within 105y, much less than the likely age of Enceladus’s ocean (108to 109y). These results provide further evidence of habitable ocean conditions and show that any oceanic life would not be inhibited by low P availability.
Human cone elongation responses can be explained by photoactivated cone opsin and membrane swelling and osmotic response to phosphate produced by RGS9-catalyzed GTPase
Authors: Pandiyan Vimal Prabhu , Nguyen Phuong T. , Pugh Edward N. , Sabesan Ramkumar
Published: September 2022

Human cone outer segment (COS) length changes in response to stimuli bleaching up to 99% of L- and M-cone opsins were measured with high resolution, phase-resolved optical coherence tomography (OCT). Responses comprised a fast phase (∼5 ms), during which COSs shrink, and two slower phases (1.5 s), during which COSs elongate. The slower components saturated in amplitude (∼425 nm) and initial rate (∼3 nm ms
−1
) and are well described over the 200-fold bleaching range as the sum of two exponentially rising functions with time constants of 80 to 90 ms (component 1) and 1,000 to 1,250 ms (component 2). Measurements with adaptive optics reflection densitometry revealed component 2 to be linearly related to cone pigment bleaching, and the hypothesis is proposed that it arises from cone opsin and disk membrane swelling triggered by isomerization and rate-limited by chromophore hydrolysis and its reduction to membrane-localized all-trans retinol. The light sensitivity and kinetics of component 1 suggested that the underlying mechanism is an osmotic response to an amplified soluble by-product of phototransduction. The hypotheses that component 1 corresponds to G-protein subunits dissociating from the membrane, metabolites of cyclic guanosine monophosphate (cGMP) hydrolysis, or by-products of activated guanylate cyclase are rejected, while the hypothesis that it corresponds to phosphate produced by regulator of G-protein signaling 9 (RGS9)-catalyzed hydrolysis of guanosine triphosphate (GTP) in G protein–phosphodiesterase complexes was found to be consistent with the results. These results provide a basis for the assessment with optoretinography of phototransduction in individual cone photoreceptors in health and during disease progression and therapeutic interventions.
Self-driven carbon atom implantation into fullerene embedding metal–carbon cluster
Authors: Guan Runnan , Chen Zuo-Chang , Huang Jing , Tian Han-Rui , Xin Jinpeng , Ying Si-Wei , Chen Muqing , Zhang Qianyan , Li Qunxiang , Xie Su-Yuan , Zheng Lan-Sun , Yang Shangfeng
Published: September 2022

Hundreds of members have been synthesized and versatile applications have been promised for endofullerenes (EFs) in the past 30 y. However, the formation mechanism of EFs is still a long-standing puzzle to chemists, especially the mechanism of embedding clusters into charged carbon cages. Here, based on synthesis and structures of two representative vanadium–scandium–carbido/carbide EFs, VSc
2
C@

I
h

(7)-C
80
and VSc
2
C
2
@

I
h

(7)-C
80
, a reasonable mechanism—C
1
implantation (a carbon atom is implanted into carbon cage)—is proposed to interpret the evolution from VSc
2
C carbido to VSc
2
C
2
carbide cluster. Supported by theoretical calculations together with crystallographic characterization, the single electron on vanadium (V) in VSc
2
C@

I
h

(7)-C
80
is proved to facilitate the C
1
implantation. While the V=C double bond is identified for VSc
2
C@

I
h

(7)-C
80
, after C
1
implantation the distance between V and C atoms in VSc
2
C
2
@

I
h

(7)-C
80
falls into the range of single bond lengths as previously shown in typical V-based organometallic complexes. This work exemplifies in situ self-driven implantation of an outer carbon atom into a charged carbon cage, which is different from previous heterogeneous implantation of nonmetal atoms (Group-V or -VIII atoms) driven by high-energy ion bombardment or high-pressure offline, and the proposed C
1
implantation mechanism represents a heretofore unknown metal–carbon cluster encapsulation mechanism and can be the fundamental basis for EF family genesis.
Assessing receptive vocabulary using state‑of‑the‑art natural language processing techniques
Authors: Crossley Scott , Holmes Langdon
Published: September 2022

Semantic embedding approaches commonly used in natural language processing such as transformer models have rarely
been used to examine L2 lexical knowledge. Importantly, their performance has not been contrasted with more traditional annotation
approaches to lexical knowledge. This study used NLP techniques related to lexical annotations and semantic embedding approaches
to model the receptive vocabulary of L2 learners based on their lexical production during a writing task. The goal of the study is
to examine the strengths and weaknesses of both approaches in understanding L2 lexical knowledge. Findings indicate that
transformer approaches based on semantic embeddings outperform linguistic annotations and Word2vec models in predicting L2
learners’ vocabulary scores. The findings help to support the strength and accuracy of semantic-embedding approaches as well as
their generalizability across tasks when compared to linguistic feature models. Limitations to semantic-embedding approaches,
especially interpretability, are discussed.
Improvement properties of laser cladding Ni45-Cr3C2 coatings by adding B4C and V
Authors: Yingpeng Liu , Yunlong Liang , Hanguang Fu
Published: September 2022

By adding B4C and vanadium to Ni45-Cr3C2 powder in a moderate proportion, it is found that B4C will decompose into elements B and C during laser cladding, and the lattice constants of V and Cr elements are similar, which can form (Cr,V)B2 phase with high hardness. According to the first principles calculation of the hardness of (CR1-XVx)B, it can be seen that it shows a trend of increasing first and then decreasing. With the addition of B4C and vanadium, the mechanical properties of the composite coating increase. When the coating composition is Ni45-30Cr3C2-9B4C-15FeV50, the average microhardness, fracture toughness and wear resistance of the composite coating increase by 22.1%, 121.6% and 54.2%, respectively.

Highlights Laser cladding composite coatings with different B4C and vanadium were prepared. V and Cr elements have similar lattice constants and can form a (Cr, V)B2 phase with high hardness. The performance of the laser cladding composite coatings increased with the addition of B4C and vanadium.
Behavior of geodesic acoustic mode and limit-cycle oscillation approaching L-H transition in JFT-2M tokamak
Authors: Kobayashi T , Sasaki M , Ido T , Kamiya K , Miura Y , Ida K , Itoh K
Published: September 2022

In this paper, a phenomenology of competing behavior between the geodesic acoustic mode (GAM) and the limit-cycle oscillation (LCO) is presented. Before the LCO occurs, the GAM can grow to the observable amplitude via the turbulent Reynolds stress force. Approaching the L-H transition, the LCO is excited and the GAM decays. In the LCO phase, the GAM driving force is possibly suppressed by the nonlocal turbulence amplitude modulation by the LCO.
Mode transition (α–γ) and hysteresis in microwave-driven low-temperature plasmas
Authors: Kim Kyungtae , Nam Woojin , Lee Seungtaek , Lee Jimo , Shim Seungbo , Yun Gunsu S
Published: September 2022

We discovered a hysteresis in a microwave-driven low-pressure argon plasma during gas pressure change across the transition region between α and γ discharge modes. The hysteresis is manifested in that the critical pressure of mode transition depends on the direction of pressure change. As a corollary, the plasma would attain different discharge properties under the same operating parameters (pressure, power, and gas composition), suggesting a bi-stability or existence of memory effect. Analysis of the rotational and vibrational temperatures measured from the OH (A–X) line emissions shows that the hysteresis is mainly due to the fast gas heating in the γ-mode leading to a smaller neutral density than that of the α-mode. When increasing the gas pressure, the γ-mode discharge maintains a relatively higher temperature and lower neutral density, and thus, it requires a higher operating pressure to reach the α-mode. On the other hand, decreasing the pressure while maintaining α-mode, the transition to γ-mode occurs at a lower pressure than the former case due to a relatively higher neutral density of α-mode discharge. This interpretation is supported by the fact that the hysteresis disappears when the plasma properties are presented with respect to the neutral gas density instead of pressure.
Hawking-Page phase transition of the Schwarzschild AdS black hole with the effective Tolman temperature
Authors: Eom Hwajin , Jung Sojeong , Kim Wontae
Published: September 2022

A sufficiently large Schwarzschild AdS black hole with the Hawking temperature
has a positive heat capacity and undergoes the Hawking-Page phase transition.
Even though an arbitrary isothermal surface of a cavity
is introduced, the essential features about the stability and phase transition of the
Schwarzschild AdS black hole remain the same.
In this paper, we study the stability and the Hawking-Page phase transition of the Schwarzschild AdS black hole by employing an alternative local temperature satisfying the Hartle-Hawking vacuum condition which states that
the ingoing and outgoing fluxes vanish at the horizon so that the local temperature is naturally zero there.
The different definition of the local temperature based on the stress tensor approach
provides different types of stability and phase transition.
For a AdS curvature radius below a critical one,
the medium-sized black hole is found to be stable and the other small and large black holes turn
out to be unstable regardless of the AdS curvature radius.
Furthermore, we encounter various critical temperatures.
The first one is for the Hawking-Page phase transition between the medium-sized black hole and thermal AdS, and
the second one is for a phase transition between the large black hole and thermal AdS; however, the latter one is not essential because
the large black hole and thermal AdS eventually collapse to the medium-sized black hole.
Interestingly, we find an additional critical temperature related to the zeroth-order
phase transition between the medium-sized black hole and thermal AdS.
Consequently, the medium-sized black hole undergoes both the Hawking-Page phase transition
and the zeroth-order phase transition.