bluuebunny/crossref_metadata_2025 huggingface dataset:
Emergent initiation of dialysis is related to an increase in both mortality and medical costs
Authors: Shimizu Yuki , Nakata Junichiro , Yanagisawa Naotake , Shirotani Yuka , Fukuzaki Haruna , Nohara Nao , Suzuki Yusuke
Published: November 2020

The number of patients with end-stage renal disease (ESRD) has been increasing, with dialysis treatment being a serious economic problem. To date, no report in Japan considered medical costs spent at the initiation of dialysis treatment, although some reports in other countries described high medical costs in the first year. This study focused on patient status at the time of initiation of dialysis and examined how it affects prognosis and the medical costs. As a result, all patients dying within 4 months experienced emergent dialysis initiation. Emergent dialysis initiation and high medical costs were risk factors for death within 2 years. High C-reactive protein levels and emergent dialysis initiation were associated with increasing medical costs. Acute kidney injury (AKI) contributed most to emergent dialysis initiation followed by stroke, diabetes, heart failure, and short-term care by nephrologists. Therefore, emergent dialysis initiation was a contributing factor to both death and increasing medical costs. To avoid the requirement for emergent dialysis initiation, patients with ESRD should be referred to nephrologists earlier. Furthermore, ESRD patients with clinical histories of AKI, stroke, diabetes, or heart failure should be observed carefully and provided pre-planned initiation of dialysis.
Rotating and stacking genes can improve crop resistance durability while potentially selecting highly virulent pathogen strains
Authors: Crété Rémi , Pires Rodrigo Neto , Barbetti Martin J. , Renton Michael
Published: November 2020

Rotating crop cultivars with different resistance genes could slow the evolution of virulent strains of fungal pathogens, but could also produce highly virulent pathogen strains. We present a new model that links polycyclic pathogen epidemiology and population genetics in order to predict how different strategies of rotating cultivars with different resistances will affect the evolution of pathogen virulence and the breakdown of crop resistance. We modelled a situation where there were four different resistance genes that can be deployed within each crop cultivar, and four virulence genes that may be present within the pathogen. We simulated four different rotational management strategies: (i) no rotation; (ii) a different gene every year; (iii) a different gene every 5 years; and (iv) a different combination of two stacked genes each year. Results indicate that rotating cultivars can lead to longer periods of disease suppression but also to the selection of highly virulent strains. The efficacy and relative advantage of different resistant cultivar rotation strategies depended on the fitness penalties, initial virulence allele frequencies, and ability of non-virulent pathogen genotypes to grow and reproduce on resistant cultivars. By capturing the essential processes involved, our model provides a useful new tool for investigating the evolutionary dynamics of pathogen virulence and crop resistance breakdown.
Dyssynergic patterns of defecation in constipated adolescents and young adults with anorectal malformations
Authors: Bjørsum-Meyer Thomas , Christensen Peter , Baatrup Gunnar , Jakobsen Marianne Skytte , Asmussen Jon , Qvist Niels
Published: November 2020

We aimed to evaluate the etiologies of constipation in patients with anorectal malformations having a good prognosis for bowel control but a high risk of constipation. We included twenty-five patients from the Odense university hospital in Denmark. Patients were subjected to colon transit time examination and high resolution anorectal manometry (HRAM). The median age was 18 (14–24) and 48% (12/25) were females. Fifty-two % (13/25) of patients were diagnosed with constipation. Types of anorectal malformation were perineal fistula (9/25), rectovestibular fistula (8/25), rectourethral bulbar fistula (5/25) and no fistula (3/25). No difference in neither total colon transit time nor segmental colon transit times were found based on the presence of constipation. Only four of the constipated patients fulfilled criteria for dyssynergic defecation with a dyssynergic pattern at HRAM and prolonged colon transit time. A Type I dyssynergic pattern was dominant in constipated patients (7/13). A Dyssynergic defecation pattern was due to isolated contraction of puborectalis muscle in 9 out of 13constipated patients. We found a dyssynergic pattern during attempted defecation in patients with anorectal malformations disregarded the presence of constipation. In the majority of constipated patients an isolated contraction of the puborectalis muscle was visualized with HRAM.
Synergy between NIR luminescence and thermal emission toward highly sensitive NIR operating emissive thermometry
Authors: Marciniak Lukasz , Trejgis Karolina , Lisiecki Radosław , Bednarkiewicz Artur
Published: November 2020

There are many figures of merit, which determine suitability of luminescent thermometers for practical applications. These include thermal sensitivity, thermal accuracy as well as ease and cost effectivness of technical implementation. A novel contactless emission thermometer is proposed, which takes advantage of the coexistence of photoluminescence from Nd3+ doping ions and black body emission in transparent Nd3+ doped-oxyfluorotellurite glass host matrix. The opposite temperature dependent emission from these two phenomena, enables to achieve exceptionally high relative sensitivity SR = 8.2%/°C at 220 °C. This enables to develop new type of emissive noncontact temperature sensors.
The effect of Rbfox2 modulation on retinal transcriptome and visual function
Authors: Gu Lei , Kawaguchi Riki , Caprioli Joseph , Piri Natik
Published: November 2020

Rbfox proteins regulate alternative splicing, mRNA stability and translation. These proteins are involved in neurogenesis and have been associated with various neurological conditions. Here, we analyzed Rbfox2 expression in adult and developing mouse retinas and the effect of its downregulation on visual function and retinal transcriptome. In adult rodents, Rbfox2 is expressed in all retinal ganglion cell (RGC) subtypes, horizontal cells, as well as GABAergic amacrine cells (ACs). Among GABAergic AC subtypes, Rbfox2 was colocalized with cholinergic starburst ACs, NPY (neuropeptide Y)- and EBF1 (early B-cell factor 1)-positive ACs. In differentiating retinal cells, Rbfox2 expression was observed as early as E12 and, unlike Rbfox1, which changes its subcellular localization from cytoplasmic to predominantly nuclear at around P0, Rbfox2 remains nuclear throughout retinal development. Rbfox2 knockout in adult animals had no detectable effect on retinal gross morphology. However, the visual cliff test revealed a significant abnormality in the depth perception of Rbfox2-deficient animals. Gene set enrichment analysis identified genes regulating the RNA metabolic process as a top enriched class of genes in Rbfox2-deficient retinas. Pathway analysis of the top 100 differentially expressed genes has identified Rbfox2-regulated genes associated with circadian rhythm and entrainment, glutamatergic/cholinergic/dopaminergic synaptic function, calcium and PI3K-AKT signaling.
Systematic comparison and assessment of RNA-seq procedures for gene expression quantitative analysis
Authors: Corchete Luis A. , Rojas Elizabeta A. , Alonso-López Diego , De Las Rivas Javier , Gutiérrez Norma C. , Burguillo Francisco J.
Published: November 2020

RNA-seq is currently considered the most powerful, robust and adaptable technique for measuring gene expression and transcription activation at genome-wide level. As the analysis of RNA-seq data is complex, it has prompted a large amount of research on algorithms and methods. This has resulted in a substantial increase in the number of options available at each step of the analysis. Consequently, there is no clear consensus about the most appropriate algorithms and pipelines that should be used to analyse RNA-seq data. In the present study, 192 pipelines using alternative methods were applied to 18 samples from two human cell lines and the performance of the results was evaluated. Raw gene expression signal was quantified by non-parametric statistics to measure precision and accuracy. Differential gene expression performance was estimated by testing 17 differential expression methods. The procedures were validated by qRT-PCR in the same samples. This study weighs up the advantages and disadvantages of the tested algorithms and pipelines providing a comprehensive guide to the different methods and procedures applied to the analysis of RNA-seq data, both for the quantification of the raw expression signal and for the differential gene expression.
Functional impacts of the ubiquitin–proteasome system on DNA damage recognition in global genome nucleotide excision repair
Authors: Sakai Wataru , Yuasa-Sunagawa Mayumi , Kusakabe Masayuki , Kishimoto Aiko , Matsui Takeshi , Kaneko Yuki , Akagi Jun-ichi , Huyghe Nicolas , Ikura Masae , Ikura Tsuyoshi , Hanaoka Fumio , Yokoi Masayuki , Sugasawa Kaoru
Published: November 2020

The ubiquitin–proteasome system (UPS) plays crucial roles in regulation of various biological processes, including DNA repair. In mammalian global genome nucleotide excision repair (GG-NER), activation of the DDB2-associated ubiquitin ligase upon UV-induced DNA damage is necessary for efficient recognition of lesions. To date, however, the precise roles of UPS in GG-NER remain incompletely understood. Here, we show that the proteasome subunit PSMD14 and the UPS shuttle factor RAD23B can be recruited to sites with UV-induced photolesions even in the absence of XPC, suggesting that proteolysis occurs at DNA damage sites. Unexpectedly, sustained inhibition of proteasome activity results in aggregation of PSMD14 (presumably with other proteasome components) at the periphery of nucleoli, by which DDB2 is immobilized and sequestered from its lesion recognition functions. Although depletion of PSMD14 alleviates such DDB2 immobilization induced by proteasome inhibitors, recruitment of DDB2 to DNA damage sites is then severely compromised in the absence of PSMD14. Because all of these proteasome dysfunctions selectively impair removal of cyclobutane pyrimidine dimers, but not (6–4) photoproducts, our results indicate that the functional integrity of the proteasome is essential for the DDB2-mediated lesion recognition sub-pathway, but not for GG-NER initiated through direct lesion recognition by XPC.
The effects of repeated inhaler device handling education in COPD patients: a prospective cohort study
Authors: Ahn June Hong , Chung Jin Hong , Shin Kyeong-Cheol , Jin Hyun Jung , Jang Jong Geol , Lee Mi Suk , Lee Kwan Ho
Published: November 2020

Inhaler education for chronic obstructive pulmonary disease (COPD) patients improves inhaler technique and adherence. However, the effects of such education on the quality of life and inhaler satisfaction remain unclear. Here, we evaluated inhaler handling and adherence, and changes in quality of life and inhaler satisfaction, after repeated education for COPD patients. We prospectively enrolled COPD patients who had used inhalers for over 1 month and evaluated the effects of repeated education. Three visits were made over 6 months; an advanced practice nurse evaluated inhaler technique and adherence, and instructed the patients in inhaler technique during face-to-face sessions. Inhaler technique and adherence were assessed at every visits, and the modified Medical Research Council (mMRC) test, COPD Assessment Test (CAT), EuroQol-5D (EQ-5D), Patient Health Questionnaire (PHQ-9), and Feeling of Satisfaction with Inhaler questionnaire (FSI-10) were administered before (visit 1) and after two educational sessions (visit 3). A total of 261 COPD patients (308 inhalers) were included. Education significantly reduced the proportion of critical errors after two educational sessions (visit 3), from 43.2 to 8.8% (p < 0.001). The proportion of highly compliant patients increased after two visits, from 81.6% to 87.7% (p = 0.005). The FSI-10 score improved significantly after education, from 44.36 ± 4.69 to 47.64 ± 4.08 (p < 0.001); the scores on the other instruments (mMRC, CAT, EQ-5D, and PHQ-9) did not improve. Repeated face-to-face inhaler education by an advanced practice nurse significantly improved inhaler satisfaction, technique, and adherence. However, inhaler education did not significantly improve quality of life.
Physical stability enhancement and antimicrobial properties of a sodium ionic cocrystal with theophylline
Authors: Majodina Siphumelele , Ndima Lubabalo , Abosede Olufunso O. , Hosten Eric C. , Lorentino Carolline M. A. , Frota Heloísa F. , Sangenito Leandro S. , Branquinha Marta H. , Santos André L. S. , Ogunlaja Adeniyi S.
Published: November 2020

In the present study, we have described the synthesis and characterisation of the theophylline hydrate (Theo hydrate), cocrystal (Theo–Phen·2H2O) and hydrated sodium co-crystal of theophylline (Na–(Theo)2ClO·2H2O), where Theo = theophylline and Phen = 1,10-phenathroline.
GCIceNet: a graph convolutional network for accurate classification of water phases
Authors: Kim QHwan , Ko Joon-Hyuk , Kim Sunghoon , Jhe Wonho
Published: November 2020

We develop GCIceNet, which automatically generates machine-based order parameters for classifying the phases of water molecules via supervised and unsupervised learning with graph convolutional networks.
First-passage probability: a test for DNA Hamiltonian parameters
Authors: Zoli Marco
Published: November 2020

A method is developed to chose the set of input parameters for DNA mesoscopic Hamiltonian models.
Intervalley scattering in GaAs(111)-supported silicene
Authors: Yu Ting , Lu Yanwu
Published: November 2020

The intervalley scattering of silicene/H/GaAs(111), with the effect of the distanceLzbetween silicene and the substrate and the buckling heightd.
Electron spectroscopy and dynamics of HBr around the Br 1s−1 threshold
Authors: Boudjemia Nacer , Jänkälä Kari , Püttner Ralph , Marchenko Tatiana , Travnikova Oksana , Guillemin Renaud , Journel Loïc , Ismail Iyas , Koulentianos Dimitris , Kosugi Satoshi , Azuma Yoshiro , Patanen Minna , Huttula Marko , Céolin Denis , Piancastelli Maria Novella , Simon Marc
Published: November 2020

A comprehensive electron spectroscopic study combined with partial electron yield measurements around the Br 1s ionization threshold of HBr at ≅13.482 keV is reported.
First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites
Authors: Park Jongwoo , Wu Yu-Ning , Saidi Wissam A. , Chorpening Benjamin , Duan Yuhua
Published: November 2020

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.
Thickness induced metal to insulator charge transport and unusual hydrogen response in granular palladium nanofilms
Authors: Singh Dharmendra K. , S. G. Praveen , Jayakumar Adithya , M. N. Suma , Kamble Vinayak B. , Mitra J. , Jaiswal-Nagar D.
Published: November 2020

This work reports evolution of charge transport properties in granular ultra-thin films of palladium of varying thickness using hydrogen as an extra parameter to control the charge transport. A percolation model has been proposed which details this correlation.
Biorefinery roadmap based on catalytic production and upgrading 5-hydroxymethylfurfural
Authors: Hou Qidong , Qi Xinhua , Zhen Meinan , Qian Hengli , Nie Yifan , Bai Chuanyunlong , Zhang Shiqiu , Bai Xinyu , Ju Meiting
Published: November 2020

This review presents a comprehensive roadmap for the production of HMF from biomass and the upgradation of HMF toward fuels, chemicals and materials.
Magnetic separable zeolite-type ZSM-5/CdS nanorods/MoS2nanoflowers/MnFe2O4quaternary nanocomposites: synthesis and application of sonocatalytic activities
Authors: Sadeghi Meysam , Farhadi Saeed , Zabardasti Abedin
Published: November 2020

Magnetic zeolite-type ZSM-5/CdS nanorods/MoS2nanoflowers/MnFe2O4quaternary nanocomposites were synthesized and used for the sonocatalytic degradation of organic pollutants.
A down converting serine-functionalised NaYF4:Ce3+/Gd3+/Eu3+@NaGdF4:Tb3+ photoluminescent probe for chemical sensing of explosive nitroaromatic compounds
Authors: Tashi Lobzang , Singhaal Richa , Kumar Manesh , Sheikh Haq Nawaz
Published: November 2020

In this contribution, we explored a novel serine-functionalised NaYF4:Ce3+/Gd3+/Eu3+@NaGdF4:Tb3+ core–shell nanophosphor as a down-converting photoluminescent probe for efficient sensing of nitroaromatic explosives.
A serendipitous isolation of cocrystallized platinum–tin complexes: synthesis, structure and theoretical exploration
Authors: Chauhan Rohit Singh , Singh Saurabh Kumar , Tyagi Adish , Golen James A. , Rheingold Arnold L.
Published: November 2020

An adduct of co-crystallized platinum–tin fragments has been synthesized and characterized. NBO and EDA analysis have been performed to explore the nature of bonding in fragments, especially the extent of oxophilic character present in tin atoms.
Prediction of properties from first principles with quantitative accuracy: six representative ice phases
Authors: Lu Qianqian , Ali Imran , Li Jinjin
Published: November 2020

Based on a high-level MP2 theory with the fragment approach, the crystal structure, vibration spectra and phase transitions of six representative ice phases (II, VI, VII, VIII, IX, and XV) are predicted.
Two new seco-polycyclic polyprenylated acylphloroglucinol from Hypericum sampsonii
Authors: Zhang Zi-Zhen , Zeng Yan-Rong , Li Ya-Nan , Hu Zhan-Xing , Huang Lie-Jun , Gu Wei , Hao Xiao-Jiang , Yuan Chun-Mao
Published: November 2020

Two rare seco-polycyclic polyprenylated acylphloroglucinols (1 and 2) were isolated from Hypericum sampsonii. Compounds 1 and 2 showed moderate multidrug resistance (MDR) reversal activity to resistant cancer cells, HepG2/ADR and MCF-7/ADR.
Correction: N-Primary-amine tetrapeptide-catalyzed highly asymmetric Michael addition of aliphatic aldehydes to maleimides
Authors: Du Zhi-Hong , Qin Wen-Juan , Tao Bao-Xiu , Yuan Meng , Da Chao-Shan
Published: November 2020

Correction for ‘N-Primary-amine tetrapeptide-catalyzed highly asymmetric Michael addition of aliphatic aldehydes to maleimides’ by Zhi-Hong Du et al., Org. Biomol. Chem., 2020, 18, 6899–6904, DOI: 10.1039/D0OB01457E.
The state grid corporation of China's practice and outlook for promoting new energy development
Authors: Pan Ersheng , Liu Siwei , Liu Jianqin , Qi Qingru , Guo Zun
Published: November 2020

The rapid development and effective accommodation of new energy gradually became the focus of various sectors of Chinese society in the period of 2011–2020. Based on the State Grid Corporation of China's development of new energy and its accommodation patterns, the mechanisms of new energy accommodation, and the continuous 'double‐decline' effect in recent years, this article analyses a series of measures adopted by State Grid Corporation of China to promote new energy accommodation in China. These measures include guiding scientific grid‐integration of new energy, enhancing the adjusting capability of sources, constructing new energy transmission channels, strengthening source‐grid‐load‐storage coordinated dispatch, realising the full role of the market, and creating a new energy cloud platform. This article looks ahead to the trend and characteristics of the future development of new energy. Furthermore, several recommendations for comprehensive measures for larger‐scale and high‐quality development and accommodation of new energy in the future are also summarized, from the perspectives of flexible operation, cross‐regional accommodation, multi‐energy synergy, market regulation, digital information technology, and co‐action of the government and enterprises.
Freezing and low temperature entropy: The case of mean-field Gaussian model
Authors: Koukiou Flora
Published: November 2020

The freezing phenomenon is studied in connection with the low temperature behavior of the entropy of the Gibbs measure. In particular, in the case of the mean-field Gaussian spin-glass model, from the study of a functional relation between the free energies at two different temperatures, we show that the maximum value of the inverse temperature beyond which the specific entropy of the Gibbs measure cannot be strictly positive is given by β* = 4 log 2. The low temperature entropy of the random energy model is also discussed.
Intrinsic defects in yttrium iron garnet: A first-principles study
Authors: Tan ShiJie , Zhang Wei , Yang Lu , Chen Jinsong , Wang Zhiguo
Published: November 2020

The formation of various intrinsic point defects in Y3Fe5O12 and their effect on the magnetic performance were studied using density functional theory. The formation of vacancies and interstitial defects shows great dependence on the chemical potential, whereas antisite and Frenkel defects show less dependence on the chemical potential. The oxygen vacancy (VO) and Fe vacancy (VFe), and the oxygen interstitial (IO), Fe interstitial (IFe), and antisite defects (FeY, YFeOct, and YFeTetra) show relatively low formation energies, which may be the common intrinsic defects in Y3Fe5O12. The presence of VO and the Frenkel defect of Fe in YIG does not affect the magnetic moment. The presence of VFeOct and YFeOct results in an increase in the magnetic moment, and the presence of VFeTetra and YFeTetra results in a decrease in the magnetic moment. FeY and IFe cause an increase in the magnetic moment.
Dynamically morphing microchannels in liquid crystal elastomer coatings containing disclinations
Authors: Babakhanova Greta , Golestani Youssef M. , Baza Hend , Afghah Sajedeh , Yu Hao , Varga Michael , Wei Qi-Huo , Shiller Paul , Selinger Jonathan V. , Selinger Robin L. B. , Lavrentovich Oleg D.
Published: November 2020

Liquid crystal elastomers (LCEs) hold a major promise as a versatile material platform for smart soft coatings since their orientational order can be predesigned to program a desired dynamic profile. In this work, we introduce temperature-responsive dynamic coatings based on LCEs with arrays of singular defects-disclinations that run parallel to the surface. The disclinations form in response to antagonistic patterns of the molecular orientation at the top and bottom surfaces, imposed by the plasmonic mask photoalignment. Upon heating, an initially flat LCE coating develops linear microchannels located above each disclination. The stimulus that causes a non-flat profile of LCE coatings upon heating is the activation force induced by the gradients of molecular orientation around disclinations. To describe the formation of microchannels and their thermal response, we adopt a Frank–Oseen model of disclinations in a patterned director field and propose a linear elasticity theory to connect the complex spatially varying molecular orientation to the displacements of the LCE. The thermo-responsive surface profiles predicted by the theory and by the finite element modeling are in good agreement with the experimental data; in particular, higher gradients of molecular orientation produce a stronger modulation of the coating profile. The elastic theory and the finite element simulations allow us to estimate the material parameter that characterizes the elastomer coating's response to the thermal activation. The disclination-containing LCEs show potential as soft dynamic coatings with a predesigned responsive surface profile.
Loewner driving force of the interface in the 2-dimensional Ising system as a chaotic dynamical system
Authors: Shibasaki Yusuke , Saito Minoru
Published: November 2020

The interfaces in the 2-dimensional (2D) ferromagnetic Ising system below and at the critical temperature Tc were numerically analyzed in the framework of discrete Loewner evolution. We numerically calculated Loewner driving forces corresponding to the interfaces in the 2D Ising system and analyzed them using nonlinear time series analyses. We found that the dynamics of the Loewner driving forces showed chaotic properties wherein their intermittency, sensitivity to initial condition, and autocorrelation change depending on the temperature T of the system. It is notable that while the Loewner driving forces have deterministic properties, they have Gaussian-type probability distributions whose variance increases as T→Tc, indicating that they are examples of the Gaussian chaos. Thus, the obtained Loewner driving forces can be considered a chaotic dynamical system whose bifurcation is dominated by the temperature of the Ising system. This perspective for the dynamical system was discussed in relation to the extension and/or generalization of the stochastic Loewner evolution.
Short-wave IR ultrafast fiber laser systems: Current challenges and prospective applications
Authors: Kirsch D. C. , Chen S. , Sidharthan R. , Chen Y. , Yoo S. , Chernysheva M.
Published: November 2020

Ultrashort pulse generation at the short-wave infrared (SWIR) wavelength ranges from 1.6 to 2.5μm and together with benefits of the all-fiber design has transformed lasers into an essential tool for industrial, technological, scientific, environmental, and medical applications. With the development of pumping sources and fiber components, ultrafast SWIR fiber lasers have drawn exceptional research and industrial attention over the last decade, resulting in the achievement of comparable performance or even surpassing well-established near-IR sources. Exceptionally compact, highly stable, cost-effective, and maintenance-free ultrafast fiber lasers operating at the SWIR range are currently well on the way to be commercially employed. This invited Perspective article gives a comprehensive overview of the most significant achievements enabling ultrafast generation at SWIR, including up-to-date gain fibers and saturable absorbers, nonlinear process, and laser architectures. This article highlights the perspectives and strategies for further maturing of the field of SWIR fiber lasers and pathways for the improvement of the performance, overcoming existing bottlenecks and challenges toward reducing pulse durations, tunability of repetition rate, and power upscaling. The advancement of the ultrafast SWIR laser development is projected until the landscape of existing technologies, driven by these ultimate sources, and potential applications, emerging on the horizon.
Conformation and dynamics of ring polymers under symmetric thin film confinement
Authors: Zhang Tianren , Winey Karen I. , Riggleman Robert A.
Published: November 2020

Understanding the structure and dynamics of polymers under confinement has been of widespread interest, and one class of polymers that have received comparatively little attention under confinement is that of ring polymers. The properties of non-concatenated ring polymers can also be important in biological fields because ring polymers have been proven to be a good model to study DNA organization in the cell nucleus. From our previous study, linear polymers in a cylindrically confined polymer melt were found to segregate from each other as a result of the strong correlation hole effect that is enhanced by the confining surfaces. By comparison, our subsequent study of linear polymers in confined thin films at similar levels of confinements found only the onset of segregation. In this study, we use molecular dynamics simulation to investigate the chain conformations and dynamics of ring polymers under planar (1D) confinement as a function of film thickness. Our results show that conformations of ring polymers are similar to the linear polymers under planar confinement, except that ring polymers are less compressed in the direction normal to the walls. While we find that the correlation hole effect is enhanced under confinement, it is not as pronounced as the linear polymers under 2D confinement. Finally, we show that chain dynamics far above Tg are primarily affected by the friction from walls based on the monomeric friction coefficient we get from the Rouse mode analysis.
Formation and annihilation of multi-antiskyrmion defects during skyrmion nucleation
Authors: Han L. , Song C. , Pan F.
Published: November 2020

Magnetic skyrmions and antiskyrmions are intriguing topological defects in spin textures. A single-antiskyrmion defect would form and collapse to straightforwardly complete the topological transition for the nucleation of a skyrmion phase from a ferromagnetic background. Here, a novel multi-antiskyrmion defects-driven skyrmion nucleation mechanism is investigated in both the ferromagnetic single layer and synthetic antiferromagnetic trilayers with the spin-polarized current stimuli. The multi-antiskyrmion defects mechanism needs lower nucleation activation energy than the single-antiskyrmion defect mechanism and brings about intriguing fluctuations in topological charge. The multi-antiskyrmion defects mechanism can survive even at room temperature and is robust against simulation parameters. Our finding not only unravels an unprecedented skyrmion nucleation process but also provides a platform for investigating antiskyrmions as topological defects during topological transition.
An ab initio exciton model for singlet fission
Authors: Li Xin , Parrish Robert M. , Martínez Todd J.
Published: November 2020

We present an ab initio exciton model that extends the Frenkel exciton model and includes valence, charge-transfer, and multiexcitonic excited states. It serves as a general, parameter-free, yet computationally efficient and scalable approach for simulation of singlet fission processes in multichromophoric systems. A comparison with multiconfigurational methods confirms that our exciton model predicts consistent energies and couplings for the pentacene dimer and captures the correct physics. Calculations of larger pentacene clusters demonstrate the computational scalability of the exciton model and suggest that the mixing between local and charge-transfer excitations narrows the gap between singlet and multiexcitonic states. Local vibrations of pentacene molecules are found to facilitate singlet–multiexcitonic state-crossing and hence are important for understanding singlet fission. The exciton model developed in this work also sets the stage for further implementation of the nuclear gradients and nonadiabatic couplings needed for first principles nonadiabatic quantum molecular dynamics simulations of singlet fission.
Development of uncertainty-aware equation-of-state models: Application to copper
Authors: Ali S. J. , Swift D. C. , Wu C. J. , Kraus R. G.
Published: November 2020

Sophisticated hydrodynamic codes are commonly used to understand and predict events relevant to natural and applied sciences. The degree to which these simulations reflect reality, however, is dependent on how well we understand the materials and underlying physics involved. These research communities need material models that communicate the uncertainty in the physical properties, which at their basest form comes from the uncertainty in the underlying experimental measurements. We have constructed a new framework for using both experimental measurements and the associated experimental uncertainties to build equation-of-state models that reflect not only current best measurements but also the accuracy of those measurements. This method had been used to construct an ensemble of equation-of-state models for copper that communicates the experimental uncertainties in the data through the equation-of-state model, which is available for application in any simulation metric of interest.
Orientation mapping linked to fractal analysis: A method for studying abnormal grain growth in nanocrystalline PdAu
Authors: Braun Christian , Zeller Raphael A. , Menzel Hanadi , Schmauch Jörg , Krill Carl E. , Birringer Rainer
Published: November 2020

In a nanocrystalline alloy, we recently discovered a novel form of abnormal grain growth involving the emergence of grain boundaries having fractal-like morphologies. Although abnormal growth has long presented a challenge to materials scientists, new insights into this phenomenon might be gained from a study of its extreme manifestation in nanocrystalline Pd90Au10, where some grains not only grow to much larger sizes than their neighbors but also take on dendritic, highly convoluted shapes. To unravel the origin and mechanism of grain growth in this case, it is essential to determine the fractal dimension of the resulting grain boundaries with high accuracy. To achieve this goal, we turn to orientation mapping based on electron backscatter diffraction, the output of which is subjected to image processing and subsequent box-counting analysis. The robustness, reproducibility, and accuracy of this protocol are ensured by optimizing parameters related to sample preparation, orientational imaging, image processing, and the box-counting algorithm. We have validated the approach against non-fractal Euclidean structures as well as a mathematical fractal, finding that the method yields values for the fractal dimension that are precise up to three decimal places. Moreover, the parameters of the methodology can be adapted readily to other scenarios in which elements of a given microstructure manifest a fractal character.
Effect of the conditional scalar dissipation rate in the conditional moment closure
Authors: Fox Rodney O.
Published: November 2020

In the context of modeling turbulent scalar mixing using probability density function (PDF) methods, the treatment of molecular mixing is of paramount importance. The conditional moment closure (CMC) offers a high-fidelity description for molecular mixing in nonpremixed flows. Recent work has demonstrated that first-order CMC can be implemented numerically using the moments of the conditioning variable and first-order joint moments of the scalar of interest. When solving the CMC using, for example, quadrature-based moment methods (QBMM), a functional form must be chosen for the conditional scalar dissipation rate (CSDR) of the conditioning variable. In prior work, the CSDR was chosen to produce a β-PDF for the conditioning variable (mixture fraction) at steady state. This choice has the advantage that the system of moment equations used in QBMM-CMC can be written in closed form. In this work, an alternative choice for the CSDR is investigated, namely, the amplitude mapping closure (AMC). With the AMC, the moment equations can be closed using the quadrature method of moments incorporated into a realizable ordinary differential equation solver. Results are compared with the β-CSDR closure for binary, passive scalar mixing in homogeneous single- and disperse-phase turbulent flows. It is also demonstrated that the moment formulation of CMC provides a straightforward method for modeling the effect of differential diffusion in the context of CMC.
Self-similar velocity profiles and mass transport of grains carried by fluid through a confined channel
Authors: Morgan Miles L. , James David W. , Barron Andrew R. , Sandnes Bjørnar
Published: November 2020

Confined fluid-driven granular flows are present in a plethora of natural and industrial settings, yet even the most fundamental of these is not completely understood. While widely studied grain flows such as bed load and density-matched Poiseuille flows have been observed to exhibit exponential and Bingham style velocity profiles, respectively, this work finds that a fluid-driven bed of non-buoyant grains filling a narrow horizontal channel—confined both from the sides and above—exhibits self-similar Gaussian velocity profiles. As the imposed flow rate is increased and the grain velocity increases, the Gaussian flow profiles penetrate deeper into the packing of the channel. Filling fractions were observed to be also self-similar and qualitatively consistent with granular theory relating to the viscous number I, which at a given position on the self-similar Gaussian curve is found to be generally constant regardless of the imposed flow rate or velocity magnitude. An empirical description of the flow is proposed, and local velocity and filling fraction measurements were used to obtain the local grain flux and accurately recover a total grain flow rate.
(Mis)perceptions of HIV and HPV among female college students: a qualitative study
Authors: Hernandez Rachael
Published: November 2020

Background
This study aims to investigate college women’s misperceptions about the human papillomavirus virus (HPV) and the human immunodeficiency virus (HIV). Methods: Twenty college women from an urban, Midwestern university in the United States were recruited to participate in interviews exploring their beliefs about HIV and HPV. In-depth interviews were conducted and analysed via interpretive methods. Results: The college women in this study often conflated or confused HPV and HIV and revealed misperceptions about the severity and prevalence of HPV and HIV. Conclusion: The results have important implications for understanding college women’s sexual risk behaviour and, as a result, can inform the practices of both healthcare providers and public health professionals.
What adolescents think of relationship portrayals on social media: a qualitative study
Authors: Taba Melody , Lewis Larissa , Cooper Spring Chenoa , Albury Kath , Chung Kon Shing Kenneth , Lim Megan , Bateson Deborah , Kang Melissa , Skinner S. Rachel
Published: November 2020

Background
Understanding the factors influencing adolescents’ relationship views is important because early romantic relationships often act as precursors for relationships in adulthood. This study sought to examine the types of relationship-focused content adolescents witness on social media and how they perceive its effect on their romantic relationship beliefs. Methods: Sixteen semistructured interviews were conducted with Australian adolescents aged 16–19 years who were purposively sampled from a larger longitudinal study. Interview transcripts were analysed qualitatively using constructivist grounded theory. Results: Participants described the types of romantic relationship portrayals they saw on social media, including relationship-focused trends like ‘Relationship Goals’ and ‘Insta-Couples’. Participants explained their ability to identify incomplete and unrealistic relationship portrayals, as well as the pressure to share their relationships online in the same incomplete fashion. Views regarding the influence of social media were varied, but most believed social media relationship portrayals had some level of influence on young people’s relationship views; some participants believed this occurred regardless of awareness of the incompleteness of the online portrayal. Conclusions: Although participant interview data revealed the pervasiveness of social media relationship portrayals, it also revealed the sophisticated capabilities of adolescents in critiquing online media portrayals.
Young Deadly Free: impact evaluation of a sexual health youth peer education program in remote Australian communities
Authors: Lobo Roanna , D'Costa Belinda , Forbes Linda , Ward James
Published: November 2020

Background
Aboriginal and Torres Strait Islander people in remote and very remote communities in Australia experience high rates of sexually transmissible infections (STIs), 4- to 29-fold the rates reported for non-Aboriginal people living in remote areas. Young people aged 16–29 years are particularly vulnerable to STIs. The Young Deadly Free (YDF) sexual health youth peer education program was implemented in 15 remote or very remote communities in four Australian jurisdictions in an effort to address endemic STI rates in these communities. The present study sought to evaluate the effect of YDF for Aboriginal young people. Methods: Young people (n = 128) participated in youth peer educator training to deliver peer education sessions on sexual health topics to other young people in their communities. Pre and post surveys were used to examine changes in STI knowledge, attitudes and behavioural intentions of the young people attending the peer education sessions. GHRANITE software extracted deidentified STI testing data for young people attending 13 community health services. Results: Young people (n = 426) attended peer education sessions delivered by trained youth peer educators. Pre and post surveys were completed by 174 and 172 young people respectively (median age 20 years). Gains were reported in STI knowledge, intentions to test (χ2 = 10.58, d.f. = 4, n = 142, P < 0.001) and number of STI tests (50.8% increase from baseline). Feelings of shame associated with STI testing remained high (39.5% post survey). Conclusions: Peer education can enhance the sexual health literacy of young Aboriginal people residing in remote communities. The extent to which knowledge gains result in behaviours that prevent STI transmission requires further evaluation. Normalising STI testing among Aboriginal young people would help reduce feelings of shame.
The space–time cube as an approach to quantifying future wildfires in California
Authors: Moanga Diana , Biging Gregory , Radke John , Butsic Van
Published: November 2020

Throughout history California has been subjected to large catastrophic wildfires and the trend seems to be accelerating in recent years. We analysed and mapped the spatial–temporal patterns of predicted wildfire occurrence across California from 2000 until the end of the century. We identified areas that are extremely vulnerable to wildfires and analysed the threat to the wildland–urban interface and across California’s ecosystems. Mapping statewide projections of wildfire occurrence through space and time, and identifying different types of wildfire hot spots, is essential in identifying locations that will be increasingly threatened in the near and distant future. This newfound knowledge enhances our ability to conceptualise wildfire risk and make informed decisions.
Type 1 interferon-dependent repression of NLRC4 and iPLA2 licenses down-regulation of
Salmonella
flagellin inside macrophages
Authors: Akhade Ajay Suresh , Atif Shaikh M. , Lakshmi Bhavana S. , Dikshit Neha , Hughes Kelly T. , Qadri Ayub , Subramanian Naeha
Published: November 2020

Significance

While the effect of bacterial molecules on the host immune system is well studied, how host factors affect the expression of bacterial molecules is less appreciated. Here we uncover the impact of inflammasome activation and type 1 interferon on the expression of bacterial flagellin. Flagellin induces NLRC4 inflammasome-mediated pyroptosis causing clearance of
Salmonella
. We show that inflammasome activation also produces lysophospholipids which increase flagellin expression by
Salmonella
early in infection. We further demonstrate that as infection progresses, type 1 IFN inhibits NLRC4 and lysophospholipid synthesis, resulting in down-regulation of flagellin expression, a phenotype that the pathogen switches to during establishment of in vivo infection. These findings unravel pathways for biphasic regulation of expression of flagellin, a key
Salmonella
effector.
Network interventions for managing the COVID-19 pandemic and sustaining economy
Authors: Nishi Akihiro , Dewey George , Endo Akira , Neman Sophia , Iwamoto Sage K. , Ni Michael Y. , Tsugawa Yusuke , Iosifidis Georgios , Smith Justin D. , Young Sean D.
Published: November 2020

Significance

It has been challenging to identify nonpharmaceutical intervention strategies that reconcile two conflicting aims: Reducing the spread of infections while maintaining economic activities amid the coronavirus disease 2019 (COVID-19) pandemic. Commonly implemented strategies such as lockdowns or stay-at-home orders involve a significant restriction of economic activities. Using agent-based simulations, we show that two network intervention strategies that divide or balance social groups can substantially reduce transmission while sustaining economic activities. When the two strategies are jointly implemented without any additional measures, they can keep the effective reproduction number of COVID-19 around 1.0 in most cases.
Evidence of ultrafast dissociation in the CHCl3 molecule
Authors: Santos A C F , Vasconcelos D N , MacDonald M A , Sant’Anna M M , Tenório B N C , Rocha A B , Morcelle V , Bonfim V S , Appathurai N , Zuin L
Published: November 2020

In the present work, we use tunable synchrotron radiation to investigate experimentally and theoretically the dissociation of a chlorinated methane, the CHCl3 molecule, by exciting a chlorine 2p core electron into the LUMO and LUMO + 1 orbitals. The Auger electron energy distribution measured at the Cl 2p3/2 → 10a1 resonance shows narrow lines which energies correspond to the Cl* → Cl+ atomic decay, a clear evidence that the Auger decay takes place after consummation of the dissociation, when the moieties were already far away from each other. Our experimental data are endorsed theoretically by a series of high-level ab initio quantum mechanical calculations. The excited states are calculated to be strongly repulsive in the Franck–Condon region (−dE/dy ∼ 0.15 a.u.) along the C–Cl bond direction.
2D analogue of band-bending in metal–semiconductor junctions: interior to edge-states of single-layered transition metal dichalcogenides
Authors: Banerjee Arnab , Bhunia Hrishikesh , Pal Amlan J
Published: November 2020

Band-edges and the bandgap of liquid-exfoliated tungsten disulfide and tungsten diselenide (WS2 and WSe2) were measured via scanning tunneling spectroscopy (STS). We have observed that the edges of the dichalcogenides were metallic and the interiors were semiconducting in nature. An explicit band-bending between the semiconducting interior and the metallic edge could be observed in both the 2D transition metal dichalcogenides (TMDs). The Fermi energy pinning in the 2D materials is like conventional band-bending in metal–semiconductor junctions at the 3D scale. We have further have inferred that in order to determine the bandgap of a 2D TMD, localized STS measurements should be carried out away from the edge; in this work, we have determined that the required distance should be more than the width of the depletion region, which we measured as 3.5 and 2.0 nm for WS2 and WSe2, respectively.
Hyperbolicity of asymmetric lemon billiards
*
Authors: Jin Xin , Zhang Pengfei
Published: November 2020

Asymmetric lemon billiards was introduced in Chen et al (2013 Chaos
23 043137), where the billiard table Q(r, b, R) is the intersection of two round disks with radii r ⩽ R, respectively, and b measures the distance between the two centres. It is conjectured Bunimovich et al (2016 Commun. Math. Phys.
341 781–803) that the asymmetric lemon billiards is hyperbolic when the arc Γ
r
is a major arc and R is large. In this paper we prove this conjecture for sufficiently large R.
Parametric analysis of slotted RC wall for seismic resilient structure
Authors: Liu Jixin , Li Wei , Deng Kailai , Pan Peng
Published: November 2020

Slotted reinforced concrete (RC) wall exhibited satisfactory seismic damage reduction performance and rapid rehabilitation. However, the optimal design of the slotted RC wall, i.e. the section division and strength and stiffness of shear links have not been derived. A numerical model is developed in ABAQUS, which was verified with the physical test results. Based on the calibrated model, the parametric analysis was carried out to investigate the influence of the section division and the strength of the shear links. The analytical results indicated a non-uniform section division, which is helpful in reducing the peak compressive strain. The height-width ratio of the side component is the critical issue for enhancing the deformability. A novel concept of strength ratio was proposed to the contribution from shear links in the load-carrying. Orientating maximizing the energy-dissipation ratio of the shear links, the optimal strength ratio of the shear links is derived.