bluuebunny/crossref_metadata_2025 huggingface dataset:
Implications of a Supervolcano’s Seismicity
Authors: Illsley-Kemp Finnigan , Barker Simon , Smith Bubs , Wilson Colin
Published: March 2020

Last year’s rumblings beneath New Zealand’s Taupō supervolcano, the site of Earth’s most recent supereruption, lend new urgency to research and outreach efforts in the region.
The Future Needs Science. The U.S. Elections Need You
Authors:   AGU
Published: March 2020

AGU is launching the Science Votes the Future campaign to get candidates speaking about science and to get scientists to the polls.
Earth Rocks and Moon Rocks Are More Different Than We Thought
Authors: Barbuzano Javier
Published: March 2020

New analyses of oxygen isotopes reveal terrestrial and lunar rocks aren’t as similar as previously thought, potentially changing the way we think the Moon formed.
Researchers Quantify a Seeded Snowpack
Authors: Derouin Sarah
Published: March 2020

In Idaho, three hour-long cloud-seeding events created the snow equivalent of about 282 Olympic-sized swimming pools’ worth of water.
The Role of the Dynamic Plasmapause in Outer Radiation Belt Electron Flux Enhancement
Authors: Bruff M. , Jaynes A. N. , Zhao H. , Goldstein J. , Malaspina D. M. , Baker D. N. , Kanekal S. G. , Spence H. E. , Reeves G. D.
Published: March 2020

The plasmasphere is a highly dynamic toroidal region of cold, dense plasma around Earth. Plasma waves exist both inside and outside this region and can contribute to the loss and acceleration of high energy outer radiation belt electrons. Early observational studies found an apparent correlation on long time scales between the observed inner edge of the outer radiation belt and the modeled innermost plasmapause location. More recent work using high‐resolution Van Allen Probes data has found a more complex relationship. For this study, we determine the standoff distance of the location of maximum electron flux of the outer belt MeV electrons from the plasmapause following rapid enhancement events. We find that the location of the outer radiation belt based on maximum electron flux is consistently outside the plasmapause, with a peak radial standoff distance of ∆L ~ 1. We discuss the implications this result has for acceleration mechanisms.
The role of noncoding RNAs in epithelial cancer
Authors: Agostini Massimiliano , Ganini Carlo , Candi Eleonora , Melino Gerry
Published: March 2020

Regulatory noncoding RNAs (ncRNAs) are a class of RNAs transcribed by regions of the human genome that do not encode for proteins. The three main members of this class, named microRNA, long noncoding RNA, and circular RNA play a key role in the regulation of gene expression, eventually shaping critical cellular processes. Compelling experimental evidence shows that ncRNAs function either as tumor suppressors or oncogenes by participating in the regulation of one or several cancer hallmarks, including evading cell death, and their expression is frequently deregulated during cancer onset, progression, and dissemination. More recently, preclinical and clinical studies indicate that ncRNAs are potential biomarkers for monitoring cancer progression, relapse, and response to cancer therapy. Here, we will discuss the role of noncoding RNAs in regulating cancer cell death, focusing on those ncRNAs with a potential clinical relevance.
Two-dimensional magnetic monopole gas in an oxide heterostructure
Authors: Miao L. , Lee Y. , Mei A. B. , Lawler M. J. , Shen K. M.
Published: March 2020

Magnetic monopoles have been proposed as emergent quasiparticles in pyrochlore spin ice compounds. However, unlike semiconductors and two-dimensional electron gases where the charge degree of freedom can be actively controlled by chemical doping, interface modulation, and electrostatic gating, there is as of yet no analogue of these effects for emergent magnetic monopoles. To date, all experimental investigations have been limited to large ensembles comprised of equal numbers of monopoles and antimonopoles in bulk crystals. To address these issues, we propose the formation of a two-dimensional magnetic monopole gas (2DMG) with a net magnetic charge, confined at the interface between a spin ice and an isostructural antiferromagnetic pyrochlore iridate and whose monopole density can be controlled by an external field. Our proposal is based on Monte Carlo simulations of the thermodynamic and transport properties. This proposed 2DMG should enable experiments and devices which can be performed on magnetic monopoles, akin to two-dimensional electron gases in semiconductor heterostructures.
Clinical development of immunotherapies for HER2+ breast cancer: a review of HER2-directed monoclonal antibodies and beyond
Authors: Costa Ricardo L. B. , Czerniecki Brian J.
Published: March 2020

Human epidermal growth factor receptor 2–positive (HER2+) breast cancer accounts for ~25% of breast cancer cases. Monoclonal antibodies (mAbs) against HER2 have led to unparalleled clinical benefit for a subset of patients with HER2+ breast cancer. In this narrative review, we summarize advances in the understanding of immune system interactions, examine clinical developments, and suggest rationales for future investigation of immunotherapies for HER2+ breast cancer. Complex interactions have been found between different branches of the immune system, HER2+ breast cancer, and targeted treatments (approved and under investigation). A new wave of immunotherapies, such as novel HER2-directed mAbs, antibody drug conjugates, vaccines, and adoptive T-cell therapies, are being studied in a broad population of patients with HER2-expressing tumors. The development of immunotherapies for HER2+ breast cancer represents an evolving field that should take into account interactions between different components of the immune system.
An automated predictor for identifying transition states in solids
Authors: Yin Ketao , Gao Pengyue , Shao Xuecheng , Gao Bo , Liu Hanyu , Lv Jian , Tse John S. , Wang Yanchao , Ma Yanming
Published: March 2020

The minimum energy path (MEP) and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations. However, determination of transition paths in solids is challenging. Here, we present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or prior knowledge of possible paths. Instead, the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure. The MEP of these trials paths were computed and ranked in order of their energies. The matrix particle swarm optimization algorithm is then used to generate improved transition paths. The procedure is repeated until the lowest energy MEP is found. This method is validated by reproducing results of several known systems. The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic (FCC) silicon to the simple hexagonal(sh) phase and FCC lithium to a complex body centered-cubic cI16 high-pressure phase. The proposed method provides a convenient, robust, and reliable approach to identify the MEP of phase transformations. The method is general and applicable to a variety of problems requiring the location of the transition state.
Cardiopoietic stem cell therapy restores infarction-altered cardiac proteome
Authors: Arrell D. Kent , Rosenow Christian S. , Yamada Satsuki , Behfar Atta , Terzic Andre
Published: March 2020

Cardiopoietic stem cells have reached advanced clinical testing for ischemic heart failure. To profile their molecular influence on recipient hearts, systems proteomics was here applied in a chronic model of infarction randomized with and without human cardiopoietic stem cell treatment. Multidimensional label-free tandem mass spectrometry resolved and quantified 3987 proteins constituting the cardiac proteome. Infarction altered 450 proteins, reduced to 283 by stem cell treatment. Notably, cell therapy non-stochastically reversed a majority of infarction-provoked changes, remediating 85% of disease-affected protein clusters. Pathway and network analysis decoded functional reorganization, distinguished by prioritization of vasculogenesis, cardiac development, organ regeneration, and differentiation. Subproteome restoration nullified adverse ischemic effects, validated by echo-/electro-cardiographic documentation of improved cardiac chamber size, reduced QT prolongation and augmented ejection fraction post-cell therapy. Collectively, cardiopoietic stem cell intervention transitioned infarcted hearts from a cardiomyopathic trajectory towards pre-disease. Systems proteomics thus offers utility to delineate and interpret complex molecular regenerative outcomes.
Comparing utility-reported hours of piped water supply to households’ experiences
Authors: Rawas Farah , Bain Rob , Kumpel Emily
Published: March 2020

Piped water supplies that deliver water only intermittently serve more than one billion people around the world. Measuring the continuity of these intermittent water supplies (IWS) is necessary for tracking utility performance and understanding the impact on consumers. We compared reporting of IWS continuity between utility benchmarking data on hours of water supply and households’ reports of water outages in piped systems in Peru. Nationally, the estimated population with IWS as reported by households (23–26%) was slightly higher than that reported by utilities (20–21%) from 2010 to 2014. While the national population with IWS was markedly similar between both measures, household- and utility-reported IWS matched in only 2 of the 23 regions of Peru. We examined the influence of varying thresholds of water supply continuity on the results. Our findings highlight a need to reconcile different approaches to monitoring piped water supply continuity.
Population-Based Analysis of Demographic and Socioeconomic Disparities in Pediatric CNS Cancer Survival in the United States
Authors: Fineberg Robert , Zahedi Shadi , Eguchi Megan , Hart Muriel , Cockburn Myles , Green Adam L.
Published: March 2020

Previous studies have demonstrated effects of racial and socioeconomic factors on survival of adults with cancer. While less studied in the pediatric population, data exist demonstrating disparities of care and survival in pediatric oncology patients based on socioeconomic and racial/ethnic factors. Brain cancers recently overtook leukemia as the number one cause of childhood cancer fatalities, but demographic and socioeconomic disparities in these tumors have not been adequately studied. We obtained data from the SEER Program of the National Cancer Institute (NCI). We selected patients under 19 years of age with central nervous system (CNS) cancers diagnosed between 2000 and 2015. We included patient demographics, tumor characteristics, treatment, and socioeconomic characteristics as covariates in the analysis. We measured overall survival and extent of disease at diagnosis. We saw that Black and Hispanic patients overall had a higher risk of death than non-Hispanic White patients on multivariable analysis. On stratified analysis, Black and Hispanic patients with both metastatic and localized disease at diagnosis had a higher risk of death compared to White, non-Hispanic patients, although the difference in Black patients was not significant after adjusting for mediating factors. However, our findings on extent of disease at diagnosis demonstrated that neither Black race nor Hispanic ethnicity increased the chance of metastatic disease at presentation when controlling for mediating variables. In summary, racial and ethnic disparities in childhood CNS tumor survival appear to have their roots at least partially in post-diagnosis factors, potentially due to the lack of access to high quality care, leading to poorer overall outcomes.
Efficacy of Electrical Stimulation for Spinal Fusion: A Systematic Review and Meta-Analysis of Randomized Controlled Trials
Authors: Akhter Shakib , Qureshi Abdul Rehman , Aleem Idris , El-Khechen Hussein Ali , Khan Shadman , Sikder Omaike , Khan Moin , Bhandari Mohit , Aleem Ilyas
Published: March 2020

Spinal fusion is one of the most common procedures performed in spine surgery. As rates of spinal fusion continue to increase, rates of complications such as nonunions continue to increase as well. Current evidence supporting the use of electrical stimulation to promote fusion is inconclusive. This review aimed to determine if postoperative electrical stimulation is more efficacious than no stimulation or placebo in promoting radiographic fusion in patients undergoing spinal fusion. We searched the Cochrane Central Register of Controlled Trials (CENTRAL), EMBASE, CINAHL and MEDLINE from date of inception to current. Ongoing clinical trials were also identified and reference lists of included studies were manually searched for relevant articles. Two reviewers independently screened studies, extracted data, and assessed risk of bias. Data were pooled using the Mantel-Haenszel method. Trialists were contacted for any missing or incomplete data. Of 1184 articles screened, 7 studies were eligible for final inclusion (n = 941). A total of 487 patients received postoperative electrical stimulation and 454 patients received control or sham stimulation. All evidence was of moderate quality. Electrical stimulation (pulsed electromagnetic fields, direct current, and capacitive coupling) increased the odds of a successful fusion by 2.5-fold relative to control (OR = 2.53, 95% CI 1.86 to 3.43, p < 0.00001). A test for subgroup interaction by stimulation type, smoking status, and number of levels fused was not significant (p = 0.93, p = 0.82 and p = 0.65, respectively). This systematic review and meta-analysis found moderate-quality evidence supporting the use of postoperative electrical stimulation as an adjunct to spinal fusion surgery. Patients treated with electrical stimulation have significantly greater rates of successful fusion. The level of evidence for this study is therapeutic level I.
Comprehensive cell surface proteomics defines markers of classical, intermediate and non-classical monocytes
Authors: Ravenhill Benjamin J. , Soday Lior , Houghton Jack , Antrobus Robin , Weekes Michael P.
Published: March 2020

Monocytes are a critical component of the cellular innate immune system, and can be subdivided into classical, intermediate and non-classical subsets on the basis of surface CD14 and CD16 expression. Classical monocytes play the canonical role of phagocytosis, and account for the majority of circulating cells. Intermediate and non-classical cells are known to exhibit varying levels of phagocytosis and cytokine secretion, and are differentially expanded in certain pathological states. Characterisation of cell surface proteins expressed by each subset is informative not only to improve understanding of phenotype, but may also provide biological insights into function. Here we use highly multiplexed Tandem-Mass-Tag (TMT)-based mass spectrometry with selective cell surface biotinylation to characterise the classical monocyte surface proteome, then interrogate the phenotypic differences between each monocyte subset to identify novel protein markers.
Diabetes and pre-diabetes among adults reaching health centers in Luanda, Angola: prevalence and associated factors
Authors: Robbiati Claudia , Putoto Giovanni , Da Conceição Natália , Armando António , Segafredo Giulia , Atzori Andrea , Cavallin Francesco
Published: March 2020

With the lack of surveys, surveillance program and/or statistical data, epidemiologic studies can provide a better understanding of diabetes in Sub-Saharan Africa. This was a cross-sectional survey to determine prevalence of diabetes and impaired fasting glucose (IFG) among adults attending six health centres in six different districts of Luanda (Angola) during August-November 2018, followed by a case-control study to assess the risk factors for IFG and diabetes in a subgroup of subjects not receiving treatment for diabetes. Factors associated with diabetes/IFG were assessed using a generalized ordered logit model and the effects were expressed as odds ratios (OR1 for IFG/diabetes vs. no IFG/diabetes; OR2 for diabetes vs. no diabetes) with 95% CI (confidence interval). Some 1,803 participants were included in the survey. Prevalence of diabetes was 12.0% (95%CI 10.5% to 13.5%) and prevalence of IFG was 9.0% (95%CI 7.7% to 10.4%). Older age (OR1 = OR2 1.03, 95%CI 1.02 to 1.04), higher weight (OR1 = OR2 1.01, 95%CI 1.01 to 1.03), having measured glycaemia before (OR2 2.07, 95%CI 1.29 to 3.31), feeling polyuria (OR1 1.93, 95%CI 1.13 to 3.28; OR2 2.18, 95%CI 1.32 to 3.59), feeling polydipsia (OR1 1.92, 95%CI 1.16 to 3.18), feeling weakness (OR1 = OR2 2.22, 95%CI 1.39 to 3.55), consumption of free-sugars food/beverages (OR1 = OR2 2.34, 95%CI 1.44 to 3.81) and time spent seated (OR1 1.80, 95%CI 1.17 to 2.76) were associated with increased likelihood of diabetes and/or IFG, while eating vegetables was associated with decreased likelihood of IFG or diabetes (OR1 = OR2 0.69, 95%CI 0.47 to 0.99). In conclusion, the high prevalence of diabetes and IFG, with common unawareness of the disease, calls for appropriate interventions in Angolan urban settings. Further research may evaluate the impact of context-specific factors to enhance intervention strategies and feed the results into local health policies. In addition, such information may be useful for selecting high-risk subjects to test.
Removal of inorganic impurities from wastewater after production of soda ash on selected sorbents
Authors: Gołub Adam , Piekutin Janina
Published: March 2020

The soda ash industry is a part of the chemical industry, which is responsible for the production of sodium carbonate, calcium chloride, absorbent masses, evaporated wet salt, food salt, pickling salt or salt tablets. During manufacturing of those products, strongly alkaline wastewater is generated. It could be characterised by a high electrolytic conductivity and concentration of ions: chlorides, sulfates, phosphates, calcium, sodium, magnesium, potassium and ammonium. The aim of the research was to test the effectiveness of removing sodium, potassium, calcium, magnesium and ammonium from wastewater after production of soda ash by three sorbents: Halosorb, Compakt and Damsorb K. The process was carried out using dynamic method with different flow of wastewater through the column with sorbent. It allowed to reduce concentrations of all cations tested. Moreover, it was found that sorbent type did not significantly affect the removal of any of the ions, but the deposit load had significant impact on the removal of all ions tested.
Jointly modelling longitudinally measured urinary human chorionic gonadotrophin and early pregnancy outcomes
Authors: Ashra N. B. , Marriott L. , Johnson S. , Abrams K. R. , Crowther M. J.
Published: March 2020

Human chorionic gonadotrophin (hCG) is largely used to confirm pregnancy. Yet evidence shows that longitudinal hCG profiles are distinguishable between healthy and failing pregnancies. We retrospectively fitted a joint longitudinal-survival model to data from 127 (85 healthy and 42 failing pregnancies) US women, aged 18–45, who were attempting to conceive, to quantify the association between longitudinally measured urinary hCG and early miscarriage. Using subject-specific predictions, obtained uniquely from the joint model, we investigated the plausibility of adaptively monitoring early pregnancy outcomes based on updating hCG measurements. Volunteers collected daily early morning urine samples for their menstrual cycle and up to 28 days post day of missed period. The longitudinal submodel for log hCG included a random intercept and slope and fixed linear and quadratic time terms. The survival submodel included maternal age and cycle length covariates. Unit increases in log hCG corresponded to a 63.9% (HR 0.36, 95% CI 0.16, 0.47) decrease in the risk of miscarriage, confirming a strong association between hCG and miscarriage. Outputted conditional survival probabilities gave individualised risk estimates for the early pregnancy outcomes in the short term. However, longer term monitoring would require a larger sample size and prospectively followed up data, focusing on emerging extensions to the joint model, which allow assessment of the specificity and sensitivity.
Parapapillary atrophy and changes in the optic nerve head and posterior pole in high myopia
Authors: Sung Mi Sun , Heo Hwan , Piao Helong , Guo Yue , Park Sang Woo
Published: March 2020

We investigated the relationship between microstructure of β-parapapillary atrophy (β-PPA) and morphologic features of optic nerve head (ONH) and posterior pole in highly myopic eyes. Eighty-nine highly myopic eyes were included in this study. Bruch’s membrane opening (BMO) area, lamina cribrosa (LC) thickness, anterior laminar depth, peripapillary and subfoveal choroidal thickness (CT), macular Bruch’s membrane (BM) length, and width of β-PPA with and without Bruch’s membrane (PPA+BMand PPA−BM) were evaluated. The mean age and axial length of the included subjects were 26.88 ± 2.44 years and 27.03 ± 0.88 mm, respectively. The width of PPA−BMwas larger with increasing BMO area (P = 0.001), whereas the BMO area was not associated with the width of PPA+BM. The large PPA+BMwas significantly related to a thinner LC (P = 0.003), deeper anterior lamina surface (P < 0.001), longer macular BM length (P = 0.008), and thinner temporal peripapillary CT (P = 0.034). We found that the morphologic features of the ONH and posterior pole in highly myopic eyes were different based on the microstructure of β-PPA. Whether these features are linked to the development of glaucoma in myopic eyes should be investigated in future studies.
A randomized controlled trial of a smoking cessation smartphone application with a carbon monoxide checker
Authors: Masaki Katsunori , Tateno Hiroki , Nomura Akihiro , Muto Tomoyasu , Suzuki Shin , Satake Kohta , Hida Eisuke , Fukunaga Koichi
Published: March 2020

Evidence of the long-term efficacy of digital therapies for smoking cessation that include a smartphone application (app) is limited. In this multi-center randomized controlled trial, we tested the efficacy of a novel digital therapy for smoking cessation: the “CureApp Smoking Cessation (CASC)” system, including a CASC smartphone app, a web-based patient management PC software for primary physicians, and a mobile exhaled carbon monoxide (CO) checker. A total of 584 participants with nicotine dependence were recruited from October 2017 to January 2018, and allocated 1:1 to the CASC intervention group or the control group. Both groups received a standard smoking cessation treatment with pharmacotherapy and counseling for 12 weeks. Meanwhile, the intervention group used the CASC system, and the control group used a control-app without a mobile CO checker, each for 24 weeks. The primary outcome was the biochemically validated continuous abstinence rate (CAR) from weeks 9 to 24. The main secondary outcome was an extended CAR from weeks 9 to 52. Except for 12 participants who did not download or use the apps, 285 participants were assigned to the intervention group, and 287, to the control. CAR from weeks 9 to 24 in the intervention group was significantly higher than that in the control group (63.9% vs. 50.5%; odds ratio [OR], 1.73; 95% confidence interval [CI], 1.24 to 2.42;P = 0.001). The CAR from weeks 9 to 52 was also higher in the intervention group than that in the control group (52.3% vs. 41.5%; OR, 1.55; 95% CI, 1.11 to 2.16;P = 0.010). No specific adverse events caused by the CASC system were reported. Augmenting standard face-to-face counseling and pharmacotherapy with a novel smartphone app, the CASC system significantly improved long-term CARs compared to standard treatment and a minimally supportive control app.
Topological state engineering via supersymmetric transformations
Authors: Queraltó Gerard , Kremer Mark , Maczewsky Lukas J. , Heinrich Matthias , Mompart Jordi , Ahufinger Verònica , Szameit Alexander
Published: March 2020

The quest to explore new techniques for the manipulation of topological states simultaneously promotes a deeper understanding of topological physics and is essential in identifying new ways to harness their unique features. Here, we examine the potential of supersymmetric transformations to systematically address, alter and reconfigure the topological properties of a system. To this end, we theoretically and experimentally study the changes that topologically protected states in photonic lattices undergo as supersymmetric transformations are applied to their host system. In particular, we show how supersymmetry-induced phase transitions can selectively suspend and re-establish the topological protection of specific states. Furthermore, we reveal how understanding the interplay between internal symmetries and the symmetry constraints of supersymmetric transformations provides a roadmap to directly access the desirable topological properties of a system. Our findings pave the way for establishing supersymmetry-inspired techniques as a powerful and versatile tool for topological state engineering.
Arylsulfonyl histamine derivatives as powerful and selective α-glucosidase inhibitors
Authors: Osella M. I. , Salazar M. O. , Gamarra M. D. , Moreno D. M. , Lambertucci F. , Frances D. E. , Furlan R. L. E.
Published: March 2020

Nα,Nτ-Di-4-trifluorobenzenesulfonyl histamine inhibits α-glucosidase in vitro reversibly and selectively with a Ki value of 11.6 μM, and shows an in vivo hypoglycemic effect in mice.
Reversing binding sensitivity to A147T translocator protein
Authors: Vo Sophie V. , Banister Samuel D. , Freelander Isaac , Werry Eryn L. , Reekie Tristan A. , Ittner Lars M. , Kassiou Michael
Published: March 2020

A loss in binding affinity at A147T relative to WT TSPO is seen with most TSPO ligands. Provision of hydrogen-bonding opportunities on indole carboxamides rescues this loss in affinity.
Anin situencapsulation approach for polysulfide retention in lithium–sulfur batteries
Authors: Ren Y. X. , Jiang H. R. , Xiong C. , Zhao C. , Zhao T. S.
Published: March 2020

Anin situencapsulation strategy is adopted for protecting sulfur/carbon composite cathodes, extending the cycle life with a minor sacrifice in the rate capability.
Using resonant energy X-ray diffraction to extract chemical order parameters in ternary semiconductors
Authors: Schnepf Rekha R. , Levy-Wendt Ben L. , Tellekamp M. Brooks , Ortiz Brenden R. , Melamed Celeste L. , Schelhas Laura T. , Stone Kevin H. , Toney Michael F. , Toberer Eric S. , Tamboli Adele C.
Published: March 2020

Resonant energy X-ray diffraction was used to quantify cation site ordering in ZnGeP2 thin films.
Paper-based platforms with coulometric readout for ascorbic acid determination in fruit juices
Authors: Nunez-Bajo Estefanía , Fernández-Abedul M. Teresa
Published: March 2020

Paper-based electrochemical platforms with coulometric readout are employed for fast and low cost determination of ascorbic acid in commercial juice samples.
Nickel-catalyzed intramolecular desymmetrization addition of aryl halides to 1,3-diketones
Authors: Zhou Pan , XU Tao
Published: March 2020

A nickel-catalyzed intramolecular addition of aryl halides to 1,3-diketones was first developed to afford a polycyclic framework with two tetrasubstituted carbons in excellent diastereoselectivity. Moderate enantioselectivities were also achieved.
CO2 = CO + [O]: recent advances in carbonylation of C–H bonds with CO2
Authors: Song Lei , Jiang Yuan-Xu , Zhang Zhen , Gui Yong-Yuan , Zhou Xiao-Yu , Yu Da-Gang
Published: March 2020

Carbon dioxide (CO2) is an ideal one-carbon source owing to its nontoxicity, abundance, availability, and recyclability.
Switching protein metalloporphyrin binding specificity by design from iron to fluorogenic zinc
Authors: Bowen Benjamin J. , McGarrity Adam R. , Szeto Jenn-Yeu A. , Pudney Christopher R. , Jones D. Dafydd
Published: March 2020

Metalloporphyrins play important roles in areas ranging from biology to nanoscience.
Optical imaging of the potential distribution at transparent electrode/solution interfaces
Authors: Li Ling , Zhong Changyin , Feng Bomin , Chen Nan , Dai Jun , Bin Lu Hui , Hu Weihua
Published: March 2020

Optical monitoring of the electrode potential and imaging of its distribution on transparent electrodes are achieved by using OIRD technology.
Increasing the performance, trustworthiness and practical value of machine learning models: a case study predicting hydrogen bond network dimensionalities from molecular diagrams
Authors: Frade Andre P. , McCabe Patrick , Cooper Richard I.
Published: March 2020

The value of a hydrogen bond network prediction model was improved using a tool to increase prediction trust. Its accuracy could be improved up to 73% or 89% with the compromise that only 34% and 8% of the test examples could be predicted.
The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations
Authors: Alvarez-Ibarra Aurelio , Parise Angela , Hasnaoui Karim , de la Lande Aurélien
Published: March 2020

Electron dynamics simulations based on density functional theory are carried out on nanometric molecular systems to decipher the primary processes following irradiation of bio-macromolecules by high energy transfer charged particles.
Composition conserving defects and their influence on the electronic properties of thermoelectric TiNiSn
Authors: Kirievsky K. , Fuks D. , Gelbstein Y.
Published: March 2020

Formation of composition conserving defects is an inherent feature that appears in compounds for thermoelectric applications during the processes of their fabrication.
Can 3D electron diffraction provide accurate atomic structures of metal–organic frameworks?
Authors: Huang Zhehao , Ge Meng , Carraro Francesco , Doonan Christian , Falcaro Paolo , Zou Xiaodong
Published: March 2020

Structure determination by continuous rotation electron diffraction can be as feasible and accurate as single crystal X-ray diffraction without the need for large crystals.
FeNiMo trimetallic nanoparticles encapsulated in carbon cages as efficient hydrogen evolution reaction electrocatalysts
Authors: Zhang Ziqi , Cong Linchuan , Yu Zhuochen , Qu Lina , Qian Miaomiao , Huang Weimin
Published: March 2020

This paper reports a cheap and feasible way to synthesize the carbon cages encapsulating FeNiMo compounds exhibiting satisfactory HER activity.
The synthesis and characterization of an Fe3O4@TiO2–Ni/rGO magnetic photocatalyst
Authors: Fu Congzhi , Liu Xijun , Wang Yuwei
Published: March 2020

In this study, Fe3O4@TiO2–Ni core/shell particles linked to graphene oxide was fabricated via sol–gel and hydrothermal methods as a photocatalyst.
Monoalkylation of aniline with trichloroacetimidate catalyzed by (±)-camphorsulfonic acid through an SN1 reaction based on dual hydrogen-bonding activation modes
Authors: Lu Ka , Dai Yang , Yan Chao-Xian , Yang Fang-Ling , Yang Xing , Zhou Pan-Pan , Yang Zhaoyong
Published: March 2020

Herein, the monoalkylation of anilines with trichloroacetimidates catalyzed by CSA was investigated theoretically, and it was found that the reaction occurred through an SN1 reaction involving the dual hydrogen-bonding activation modes.
Mechanically robust hydrophobic interpenetrating polymer network-based nanocomposite of hyperbranched polyurethane and polystyrene as an effective anticorrosive coating
Authors: Ghosh Tuhin , Karak Niranjan
Published: March 2020

Facile fabrication of Si/RGO reinforced interpenetrating polymer network-based nanocomposites with inherent surface hydrophobicity and anticorrosive attributes.
Spin-crossover in iron(ii) coordination compounds with 2,6-bis(benzimidazol-2-yl)pyridine
Authors: Ivanova A. D. , Korotaev E. V. , Komarov V. Yu. , Sheludyakova L. A. , Varnek V. A. , Lavrenova L. G.
Published: March 2020

Novel iron(ii) bromide, nitrate and dicyanamide complexes with 2,6-bis(benzimidazol-2-yl)pyridine possessing high-temperature 1A1 ↔ 5T2 spin crossover were obtained.
Maleimide-based metal-free ligation with dienes: a comparative study
Authors: Lossouarn Alexis , Renault Kévin , Bailly Laetitia , Frisby Axel , Le Nahenec-Martel Patricia , Renard Pierre-Yves , Sabot Cyrille
Published: March 2020

Maleimide-based Diels–Alder strategies for bioconjugation are compared in terms of dienes accessibility and stability, reactions rates, as well as products isolation and stability.
Experimental and DFT studies of sulfadiazine ‘piano-stool’ Ru(ii) and Rh(iii) complexes
Authors: Mansour Ahmed M. , Radacki Krzysztof
Published: March 2020

Binding of certain metal complexes to proteins may cause cytotoxicity. While [(η6-p-Cym)Ru(LSZ)2] decomposed during the reaction with hen white egg lysozyme, a Rh(iii) analogue was covalently bio-conjugatedviathe elimination of a sulfadiazine.
A novel nonheme manganese(ii) complex for (electro) catalytic oxidation of water
Authors: Narulkar Dattaprasad D. , Devulapally Koteshwar , U. Anil Kumar , Dhuri Sunder N. , Dhavale Vishal M. , Vardhaman Anil Kumar , Giribabu Lingamallu
Published: March 2020

A nonheme single-metal-site Mn-complex i.e. [Mn(N3Py2)H2O] (ClO4)2; where N3Py2 = N,N′-dimethyl-N-(2-(methyl(pyridin-2-ylmethyl)amino)-ethyl-N′-(pyridin-2-ylmethyl)ethane-1,2-diamine) displays electrochemical water oxidation ability in a wide pH range.
Efficient defect passivation of Sb2Se3 film by tellurium doping for high performance solar cells
Authors: Ma Yuyuan , Tang Beibei , Lian Weitao , Wu Chunyan , Wang Xiaomin , Ju Huanxin , Zhu Changfei , Fan Fengjia , Chen Tao
Published: March 2020

Introducing tellurium fine tunes the atomic ratio of Se/Sb in Sb2Se3, turning it between Se-rich and Se-poor states effecting the corresponding deep defects.
High efficiency and low efficiency roll-off hole-transporting layer-free solution-processed fluorescent NIR-OLEDs based on oligothiophene–benzothiadiazole derivatives
Authors: Sudyoadsuk Taweesak , Chasing Pongsakorn , Kaewpuang Terdkait , Manyum Thanaporn , Chaiwai Chaiyon , Namuangruk Supawadee , Promarak Vinich
Published: March 2020

Two D–A–D type emitters exhibited superior simple hole-transporting free solution-processed OLEDs with maximum EQE of 1.52%, low efficiency roll-off and maximum radiance of 4463 mW Sr−1 m−2, which is one the best solution-processed NIR-OLEDs.
Layer jamming‐based soft robotic hand with variable stiffness for compliant and effective grasping
Authors: Wang Xiangxiang , Wu Linyuan , Fang Bin , Xu Xiangrong , Huang Haiming , Sun Fuchun
Published: March 2020

A novel variable stiffness soft robotic hand (SRH) consists of three pieces of layer jamming structure (LJS) is proposed. The mechanism is driven by the motor‐based tendon along the surface of the pieces that connect to individual gas channel. Each LJS is optimised by adhering a thin layer of hot melt adhesive and overlapping the spring steel sheet as inner layer material. It can be switched between rigid and compliant independently. The structures of variable stiffness and tendon‐driven lead to various deformation poses. Then the control system of SRH and the performance analysis of the LJS are introduced. Finally, the experiments are implemented to prove the superiority of the proposed LJS and the demonstrations show that the designed robotic hand has multiple configurations to successfully grasp various objects.
Energy‐efficient localisation of sensor nodes in WSNs using single beacon node
Authors: Gautam Prateek Raj , Kumar Sunil , Verma Akshay , Kumar Arvind
Published: March 2020

Identifying the location of randomly deployed sensor nodes in wireless sensor networks (WSNs) is a major challenge because sensor nodes have limited energy and computational capacity. This study presents a low complexity, scalable, and energy‐efficient localisation scheme capable of localising dense as well as sparse deployment of nodes using a single beacon node (SBN). The nodes act in passive listening mode to receive information transmitted by the SBN to determine their locations. The energy consumption is reduced at the nodes as well as at the SBN. The SBN has an omni‐directional antenna and a directional antenna (DA). DA can rotate to transmit beacons in different directions in the ‐plane. The time required and energy consumption for localisation are reduced at the node side as well as at the SBN side. The expressions for energy consumption and computational complexity are deducted analytically. The proposed scheme is verified with MATLAB simulation. The simulation results show a significant improvement in localisation accuracy and reduction in energy consumption.
Role of thermal technologies for enhancing flexibility in multi‐energy systems through sector coupling: technical suitability and expected developments
Authors: Witkowski Karol , Haering Paul , Seidelt Stephan , Pini Nicole
Published: March 2020

Thermal power generation technologies are widely used for electricity production, for heat provision in district or process heating systems, and for combined heat and power generation. In most cases, thermal technologies are heat driven and electricity is produced as a by‐product, thus resulting in a non‐flexible behaviour of the electricity production. Modern power grids are characterised by an increasing share of renewable leading to a need for enhanced and flexible ways of controlling the power flow. To provide services to the power grid, thermal generating technologies may be used in a more efficient way, coupled to gas and heat storage systems or aggregated in virtual power plants. Several technical factors determine which technologies are suitable for flexibility provision, including power ranges, start up times and ramp rates. In this work, carried out in the frame of the MAGNITUDE H2020 project, the technical characteristics of thermal sector‐coupling technologies were analysed using data from the seven real‐life project's case studies. The technical suitability was determined based on the product requirements in selected European power markets for the provision of identified system services. Expected future developments and trends were highlighted well.
Switched‐capacitor multilevel inverter with self‐voltage‐balancing for high‐frequency power distribution system
Authors: Sathik M. Jagabar , Bhatnagar Kaustubh , Siwakoti Yam P. , Bassi Hussain M. , Rawa Muhyaddin , Sandeep N. , Yang Yongheng , Blaabjerg Frede
Published: March 2020

Switched capacitor multilevel inverter (SCMLI) with reduced components is attractive for higher number of voltage levels due to less implementation complexity and low cost. In this study, a new family of hybrid SCMLI for high frequency power distribution system is presented to eliminate the intermediate power conversion. Firstly, a five‐level SCMLI employing a single voltage source is proposed, which is further extended to nine‐level (9L) with its operation. Further extension/enhancement of the proposed 9L‐SCMLI for generating a higher number of voltage levels with reduced number of components is achieved on the basis of structural modification. The mathematical analysis for determination of capacitance, power loss analysis and comparative analysis has been provided in detail. A comprehensive comparison with other similar topologies is also provided to highlight the merits of the proposed topology. Simulation and experimental results are discussed for various dynamic load conditions with different output frequencies to validate the suitability of the proposed SCMLI for various high‐frequency AC applications, such as renewable energy systems, microgrids, electric vehicles and so on.
Analysis, design, and optimisation of an LCC/S compensated WPT system featured with wide operation range
Authors: Qi Jiajin
Published: March 2020

Wireless power transfer (WPT) offers the advantages of convenience, safety, low‐maintenance, high reliability, and strong adaptability to the environment. This study proposes a design method to help LCC/S compensation topology achieve zero voltage switching (ZVS), which helps improve the efficiency of the system. The optimisation design of the magnetic coupling structure is conducted first via the finite element simulation software, ANSYS Maxwell. Planar circular coil offers superior comprehensive performance over other structures and is thus utilised in this study, which theoretically analyses the primary characteristics of LCC/S (primary inductor‐capacitor‐capacitor, secondary series) compensation topology. The study makes an in‐depth comparison of two methods for achieving ZVS, adjusting secondary series compensation capacitance, and making a primary T‐type network asymmetric. The conclusions of the theoretical analysis indicate that making a primary T‐type network asymmetric is the most suitable method for the proposed WPT system. A 400 W prototype was built, and it consistently achieved ZVS operation within the entire load range (5–50 Ω). The highest power transfer efficiency (PTE) achieved by the prototype was 92.9%, and the PTE was consistently above 88% within the entire power range (50–400 W).
The 10.5 year rotation period of the strongly magnetic rapidly oscillating Ap star HD 166473
Authors: Mathys G. , Khalack V. , Landstreet J. D.
Published: March 2020

How magnetic fields contribute to the differentiation of the rotation rates of the Ap stars and affect the occurrence of non-radial pulsation in some of them are important open questions. Valuable insight can be gained into these questions by studying some of the most extreme examples of the processes at play. The super-slowly rotating rapidly oscillating Ap (roAp) star HD 166473 is such an example. We performed the first accurate determination of its rotation period, Prot = (3836 ± 30) d, from the analysis of 56 measurements of the mean magnetic field modulus ⟨B⟩ based on high-resolution spectra acquired between 1992 and 2019 at various observatories and with various instrumental configurations. We complemented this analysis with the consideration of an inhomogeneous set of 21 determinations of the mean longitudinal magnetic field ⟨Bz⟩ spanning the same time interval. This makes HD 166473 one of only four Ap stars with a period longer than 10 years for which magnetic field measurements have been obtained over more than a full cycle. The variation curves of ⟨B⟩ and of ⟨Bz⟩ are well approximated by cosine waves. The magnetic field of HD 166473 only seems to deviate slightly from axisymmetry, but it definitely involves a considerable non-dipolar component. Among the stars with rotation periods longer than 1000 d for which magnetic field measurements with full phase coverage are available, HD 166473 has the strongest field. Its magnetic field is also one of the strongest known among roAp stars. Overall, the magnetic properties of HD 166473 do not seem fundamentally distinct from those of the faster-rotating Ap stars. However, considering as a group the eight Ap stars that have accurately determined periods longer than 1000 d and whose magnetic variations have been characterised over a full cycle suggests that the angles between their magnetic and rotation axes tend to be systematically large.
Diagonalization-based parallel-in-time algorithms for parabolic PDE-constrained optimization problems
Authors: Wu Shu-Lin , Zhou Tao
Published: March 2020

Solving parabolic PDE-constrained optimization problems requires to take into account the discrete time points all-at-once, which means that the computation procedure is often time-consuming. It is thus desirable to design robust and analyzable parallel-in-time (PinT) algorithms to handle this kind of coupled PDE systems with opposite evolution directions. To this end, for two representative model problems which are, respectively, the time-periodic PDEs and the initial-value PDEs, we propose a diagonalization-based approach that can reduce dramatically the computational time. The main idea lies in carefully handling the associated time discretization matrices that are denoted by Bper and Bini for the two problems. For the first problem, we diagonalize Bper directly and this results in a direct PinT algorithm (i.e., non-iterative). For the second problem, the main idea is to design a suitable approximation B̂per of Bini, which naturally results in a preconditioner of the discrete KKT system. This preconditioner can be used in a PinT pattern, and for both the Backward-Euler method and the trapezoidal rule the clustering of the eigenvalues and singular values of the preconditioned matrix is justified. Compared to existing preconditioners that are designed by approximating the Schur complement of the discrete KKT system, we show that the new preconditioner leads to much faster convergence for certain Krylov subspace solvers, e.g., the GMRES and BiCGStab methods. Numerical results are presented to illustrate the advantages of the proposed PinT algorithm.
Numerical algorithm for the model describing anomalous diffusion in expanding media
Authors: Nie Daxin , Sun Jing , Deng Weihua
Published: March 2020

We provide a numerical algorithm for the model characterizing anomalous diffusion in expanding media, which is derived in Le Votet al.[Phys. Rev. E96(2017) 032117]. The Sobolev regularity for the equation with variable coefficient is first established. Then we use the finite element method to discretize the Laplace operator and present error estimate of the spatial semi-discrete scheme based on the regularity of the solution; the backward Euler convolution quadrature is developed to approximate Riemann–Liouville fractional derivative and the error estimates for the fully discrete scheme are established by using the continuity of solution. Finally, the numerical experiments verify the effectiveness of the algorithm.
On a two-point boundary value problem for the 2-D Navier-Stokes equations arising from capillary effect
Authors: Athukorallage Bhagya , Iyer Ram
Published: March 2020

In this article, we consider the motion of a liquid surface between two parallel surfaces. Both surfaces are non-ideal, and hence, subject to contact angle hysteresis effect. Due to this effect, the angle of contact between a capillary surface and a solid surface takes values in a closed interval. Furthermore, the evolution of the contact angle as a function of the contact area exhibits hysteresis. We study the two-point boundary value problem in time whereby a liquid surface with one contact angle at t = 0 is deformed to another with a different contact angle at t = ∞ while the volume remains constant, with the goal of determining the energy loss due to viscosity. The fluid flow is modeled by the Navier-Stokes equations, while the Young-Laplace equation models the initial and final capillary surfaces. It is well-known even for ordinary differential equations that two-point boundary value problems may not have solutions. We show existence of classical solutions that are non-unique, develop an algorithm for their computation, and prove convergence for initial and final surfaces that lie in a certain set. Finally, we compute the energy lost due to viscous friction by the central solution of the two-point boundary value problem.