bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hydrogen Generation from Water Splitting by 3H2O + Pd13 → 3H2 + Pd13O3 Reaction
Authors: Xie Wen‐Li , Yang Chuan‐Lu 
Published: March 2022

AbstractThe Pd clusters are widely concerned because of their outstanding catalytic capacity. Here such a candidate of Pd13 cluster with the icosahedron symmetry and multiple active sites is shown. The first‐principles calculations reveal that this cluster can maximally catalyze the water‐splitting reaction to generate three H2 from three H2O molecules. The geometrical structures of the reactants, transition states, and products are optimized, and their stabilities are confirmed by the frequency analysis. The intrinsic reaction coordinates are constructed to confirm the rationality of the reaction. Firstly, one H2O is adsorbed on atop sites of the Pd13 cluster and releases an H2 through a reaction of H2O@Pd13 → H2@[O+Pd13]. Then, the remained O+Pd13 cluster can continually split H2O and generate additional H2, and the obtained 2O+Pd13 cluster can also dissociate H2O to generate H2. However, it is found that the 3O+Pd13 cluster cannot continue the splitting reaction. It is also observed that the O+Pd13 cluster can adsorb two molecules at the same time and split them one by one. These findings support that the Pd13 cluster, O+Pd13, and 2O+Pd13 are promising candidates for efficient generation of H2 from H2O splitting reaction.
Daytime predictors of nocturnal hypercapnic hypoventilation in children with neuromuscular disorders
Authors: Frohlich Megan , Widger John , Thambipillay Ganesh , Teng Arthur , Farrar Michelle , Chuang Sandra 
Published: March 2022

AbstractObjectivesTo examine objective daytime predictors of nocturnal hypercapnic hypoventilation (NHH) and identify a forced vital capacity (FVC) z‐score cut off that predicts NHH using the 2012 Global Lung Function Initiative (GLI) reference equations in pediatric neuromuscular patients.DesignSingle‐centre retrospective medical record review.SettingTertiary pediatric hospital in Australia.PatientsChildren (<18 years old) with a neuromuscular disorder (NMD) who had a diagnostic sleep study over a 5‐year period.ResultsFifty children were included, median age 11.9 years (interquartile range [IQR]: 4.5–14.3). The majority of children had a diagnosis of Duchenne Muscular Dystrophy (32%). NHH was diagnosed in 18 children (36%). Multivariate logistic regression analysis performed for the entire cohort confirmed a statistically significant association between NHH and scoliosis (odds ratio [OR]: 3.3, p = 0.03), but not age (OR: 1.01, p = 0.26), body mass index z‐score (OR: 0.86, p = 0.26) or use of a wheelchair for mobility (OR: 1.25, p = 0.72). For the subset of 29 children who had spirometry testing (median age 12.9 years [IQR: 10.2–14.3]), FVC z‐score was the only statistically significant predictor of NHH (OR: 0.45, p = 0.02). NHH was predicted by an FVC z‐score <−3.24 (sensitivity 78%, specificity 73%), or FVC <60% predicted (sensitivity 78%, specificity 73%). There was a strong positive correlation between FVC and forced expiratory volume in 1 s z‐scores (rp = 0.98, p = 0.00) and FVC and peak expiratory flow z‐scores (rp = 0.72, p = 0.00).ConclusionChildren with a NMD and scoliosis or a lower FVC z‐score have increased odds of having NHH.
Numerical Analysis on Acceleration Process and Shock Initiation of Parylene C−Cu Flyer in Exploding Foil Initiator
Authors: Xu Cong , Liu Zhi‐gang 
Published: March 2022

AbstractParylene C flyer coated with copper film was often used to shock and initiate insensitive explosives in exploding foil initiator (EFI). However, there were few studies on the acceleration process of parylene C−Cu flyer and the shock initiation induced by parylene C−Cu flyer. In this paper, exploding bridge foil was treated as a kind of special explosive to launch parylene C−Cu flyer, and an instantaneous explosion model was established to describe the acceleration process mathematically. Then, two‐dimensional numerical simulations were carried out using ANSYS/AUTODYN software to analyse the flight history and morphology of parylene C−Cu flyer, as well as the effect of copper film on flyer velocity. Finally, shock initiation of parylene C−Cu flyer impacting ultrafine hexanitrostilbene (HNS‐IV) was also simulated, and the initiation threshold was determined by adjusting the flyer velocity at the collision moment. Compared with previous work, calculated results exhibit good agreement with the experimental data, that is addition of Cu film can indeed improve the shock pressure but leads to lower flyer velocity. For parylene C−Cu flyer with the thickness of 25 μm–3.6 μm, its flyer velocity drops to half of parylene C flyer under same operation conditions, and the initiation threshold that can initiate the HNS‐IV pellet is 2300 m/s. All the results demonstrate that the numerical approach will be useful for the optimization of parylene C−Cu flyer, even any kind of multi‐layer flyer.
Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials
Authors: Sorescu Dan C. , Larentzos James P. , Rice Betsy M. , Brennan John K. 
Published: March 2022

AbstractAvailability of heat capacity as a function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5‐trinitro‐1,3,5‐triazinane (RDX) and 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant‐volume and constant‐pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.
Structure and function of an N‐acetyltransferase from the human pathogen Acinetobacter baumannii isolate BAL_212
Authors: Herkert Noah R. , Thoden James B. , Holden Hazel M. 
Published: March 2022

AbstractAcinetobacter baumannii is a Gram‐negative bacterium commonly found in soil and water that can cause human infections of the blood, lungs, and urinary tract. Of particular concern is its prevalence in health‐care settings where it can survive on surfaces and shared equipment for extended periods of time. The capsular polysaccharide surrounding the organism is known to be the major contributor to virulence. The structure of the K57 capsular polysaccharide produced by A. baumannii isolate BAL_212 from Vietnam was recently shown to contain the rare sugar 4‐acetamido‐4,6‐dideoxy‐d‐glucose. Three enzymes are required for its biosynthesis, one of which is encoded by the gene H6W49_RS17300 and referred to as VioB, a putative N‐acetyltransferase. Here, we describe a combined structural and functional analysis of VioB. Kinetic analyses show that the enzyme does, indeed, function on dTDP‐4‐amino‐4,6‐dideoxy‐d‐glucose with a catalytic efficiency of 3.9 x 104 M−1 s−1 (±6000), albeit at a reduced value compared to similar enzymes. Three high‐resolution X‐ray structures of various enzyme/ligand complexes were determined to resolutions of 1.65 Å or better. One of these models represents an intermediate analogue of the tetrahedral transition state. Differences between the VioB structure and those determined for the N‐acetyltransferases from Campylobacter jejuni (PglD), Caulobacter crescentus (PerB), and Psychrobacter cryohalolentis (Pcryo_0637) are highlighted. Taken together, this investigation sheds new insight into the Type I sugar N‐acetyltransferases.
Impact of insecticide programs on pests, the predatory mite Phytoseiulus persimilis, and staked tomato profitability
Authors: Bilbo Tom R. , Owens David R. , Golec Julian R. , Walgenbach James F. 
Published: March 2022

AbstractBACKGROUNDVarious insecticides are available to manage diverse pest complexes in commercial vegetable production, but knowledge gaps exist regarding their overall performance in pest suppression, profitability, and compatibility with biological control. We conducted trials in staked tomatoes in western North Carolina in 2017–2018 to compare how different insecticide programs managed key pests and their interactions with Phytoseiulus persimilis Athias‐Henriot, a predator of the twospotted spider mite (TSSM, Tetranychus urticae Koch). Treatments compared no insecticides to broad‐spectrum (‘hard’) foliar applications, selective (‘soft’) foliar applications, and to chemigation of selective systemic insecticides. Treatment efficacy was based on pest control, net profitability, and Environmental Impact Quotient (EIQ) ratings comparing environmental and human health risks.RESULTSAll programs similarly suppressed aphids, while flower thrips and flea beetle populations were low and unaffected by program. Only the ‘hard’ foliar program suppressed TSSM (including P. persimilis), which quickly rebounded. This program inhibited biological control, and eventual TSSM suppression was likely caused by P. persimilis immigrating from nearby plots. All programs were generally equivalent in reducing fruit damage. Net profits were similar among insecticide programs, which were significantly greater than in untreated plots. Yield and profit trends were similar both years, but impacted by record flooding in 2018.CONCLUSIONSafer and more selective chemigation and ‘soft’ foliar programs were as effective and economical as the ‘hard’ foliar program, while also conserving biological control. These results support existing research demonstrating that improved insecticide use can be integrated with biological control for more profitable and environmentally sustainable vegetable production. © 2022 Society of Chemical Industry.
The high invasion success of fall armyworm is related to life‐history strategies across a range of stressful temperatures
Authors: Wu Pengxiang , Head Megan L. , Liu Chang , Haseeb Muhammad , Zhang Runzhi 
Published: March 2022

AbstractBACKGROUNDInsects living in unfavorably high or low temperatures are predicted to display a fast or slow life‐history strategy. Here, we examined life histories of fall armyworm (FAW), a globally important invasive species with a broad ecological niche, at five constant temperatures of 13, 19, 25, 31 and 37°C, to study life‐history responses to different temperatures.RESULTSIn our experiment, FAW had lower lifetime fecundity at unfavorable temperatures, a finding that is consistent with the idea that FAW can shift resources from reproduction to other functions under stressful conditions—such as heat or cold tolerance. Given the adverse effects of stressful temperatures, life‐history strategies arise from individuals having limited remaining resources to allocate towards vital functions like survival or reproduction. Here we show plasticity in life‐history strategies adopted at different temperatures. Rather than simply varying along a fast–slow continuum, FAW at unfavorably high temperatures exhibited lower daily fecundity and longer reproductive lifespans, and at unfavorably low temperatures showed a shorter peak in reproduction later in life, compared with FAW at 25°C. Such patterns, if adaptive, could suggest a strategy mitigating reproductive and mortality risk in unfavorable environments, however, this remains to be tested.CONCLUSIONOur analysis suggests that the high invasion success of FAW may result from their ability to adjust life‐history strategies, across a range of stressful temperatures, in a way that reduces not only mortality, but also fecundity loss. The adoption of such strategies may be instrumental for the global invasion success of FAW. © 2022 Society of Chemical Industry.
Analysis of an incomplete binary outcome dichotomized from an underlying continuous variable in clinical trials
Authors: Ma Chenchen , Shen Xin , Qu Yongming , Du Yu 
Published: March 2022

AbstractIn many clinical trials, outcomes of interest are binary‐valued. It is not uncommon that a binary‐valued outcome is dichotomized from a continuous outcome at a threshold of clinical interest. To analyze such data, common approaches include (a) fitting a generalized linear mixed model (GLMM) to the dichotomized longitudinal binary outcome; and (b) the multiple imputation (MI) based method: imputing missing values in the continuous outcome, dichotomizing it into a binary outcome, and then fitting a generalized linear model to the “complete” data. We conducted comprehensive simulation studies to compare the performance of the GLMM versus the MI‐based method for estimating the risk difference and the logarithm of odds ratio between two treatment arms at the end of study. In those simulation studies, we considered a range of multivariate distribution options for the continuous outcome (including a multivariate normal distribution, a multivariate t‐distribution, a multivariate log‐normal distribution, and the empirical distribution from a real clinical trial data) to evaluate the robustness of the estimators to various data‐generating models. Simulation results demonstrate that both methods work well under those considered distribution options, but the MI‐based method is more efficient with smaller mean squared errors compared to the GLMM. We further applied both the GLMM and the MI‐based method to 29 phase 3 diabetes clinical trials, and found that the MI‐based method generally led to smaller variance estimates compared to the GLMM.
Microbiota–muscle/immune interactions in rhesus macaque under simulated microgravity revealed by integrated multi‐omics analysis
Authors: Zhang Peng , Shao Libin , Zhang Jie , Wang Lu , Pang Xiangsheng , Tao Wuchen , Fan Guangyi , Peng Ling , Kan Guanghan , Li Wenjiong , Liang Xinming , Liu Xin , Chen Xiaoping 
Published: March 2022

AbstractBackgroundLong‐term exposure to microgravity during spaceflight has adverse effects on human health including muscle atrophy, impaired immune function, and alterations in gut microbiome profile. Gut microorganisms influence a wide range of host biological processes, but their interactions with skeletal muscle and the immune system under microgravity have yet to be elucidated.MethodsRhesus macaques (Macaca mulatta) were subjected to −6° head‐down tilted bed rest (HDBR) for 6 weeks. Faecal samples, skeletal muscle tissue, and peripheral blood mononuclear cells (PBMCs) were collected for metagenomic, metabolomic, and transcriptomic analyses, respectively, and further integrated for a multi‐omics analysis.ResultsHead‐down tilted bed rest significantly altered taxon abundance (P < 0.05) in 1 class, 5 orders, 11 families, 55 genera, and 122 species of microbes. We also identified the significantly changed metabolites (P < 0.05, fold change >1.2, variable importance in projection >1) in atrophied muscles, including some crucial metabolites (such as l‐alanine and l‐carnitine) and hub metabolites (such as pyridoxamine and epinephrine) involved in energy metabolism. Transcriptomic analysis of PBMCs revealed genes related to leucocyte activation, differentiation, and interleukin‐2 production that were differentially expressed as a result of HDBR exposure (fold change >2 and P < 0.05). By integrating multi‐omics analysis, we identified three bacterial genera (Klebsiella, Kluyvera, and Bifidobacterium) that were closely associated with immune dysfunction and five (including Oligella, Sporosarcina, Citrobacter, Weissella, and Myroides) that were associated with abnormal metabolism of amino acids in atrophied muscles induced by HDBR. The reduced abundance of butyrate‐producing colon bacteria Eubacterium, Roseburia, and their cross‐feeding bacteria Bifidobacteria may contribute to the impaired immune function and muscle atrophy caused by HDBR.ConclusionsThis is the first report of the HDBR‐associated changes in gut microbiota composition, metabolomics of skeletal muscle, and transcripts of PBMCs in a non‐human primate. The underlying microbiota–muscle and microbiota–immune interactions during simulated microgravity imply that modulation of gut microbiota may represent a novel strategy for enhancing the health and safety of crew members during long‐term space expeditions.
Combined robotic inguinal and iliac‐obturator lymphadenectomy for stage III skin cancers: Surgical technique and preliminary results
Authors: Francone Elisa , Reina Simona , Spagnolo Francesco , Di Maira Lorenzo , Cafiero Ferdinando , Solari Nicola 
Published: March 2022

AbstractBackgroundIlio‐inguinal lymphadenectomy for stage III melanoma and skin cancers still represents the best therapeutic option for a subset of patients, although the incidence of post‐operative complications is dramatically high. Only a paucity of papers on robotic approach have been published, reporting experiences on isolated pelvic or inguinal lymphadenectomy, and no series on combined dissections have been described yet. We present the preliminary results achieved with combined robotic approach, with special emphasis on lymph nodal mapping, dissection technique and postoperative complications linked with the lymphatic system.MethodsBetween September 2019 and September 2021, 10 patients were submitted to robotic inguinal and iliac‐obturator lymphadenectomy.ResultsPost‐operative course was characterised by early mobilisation and minimal post‐operative pain. Only one lymphoedema occurred and lymph nodal harvesting was more than satisfactory.ConclusionsRobotic surgery provides meticulous lymph nodal dissections, with promising functional and oncologic outcomes. Further series are advocated to confirm these preliminary results.
Climate change acknowledgment to promote sustainable development: A critical discourse analysis of local action plans in coastal Florida
Authors: Tenali Srimayi , McManus Phil 
Published: March 2022

AbstractGlobally, the consequences of climate change have rapidly necessitated local government action to mitigate and adapt to rising sea levels, increased storm frequency, and higher temperatures. Acknowledgement of underlying climate issues, however, varies widely across regions and towns. Using critical discourse analysis (CDA), this paper evaluates the climate change acknowledgment of five municipality sustainability action plans (SAP) in coastal Florida and the broader implications for sustainable development. Public pressure, environmental champions, and recent storm events causing infrastructure damage were identified as key factors underpinning coastal climate change acknowledgement. Notably, the plans that admitted the anthropogenic causes of climate change were more optimistic and action focused. By emphasizing local mitigation efforts and opportunities, they were more empowering than those that treated climate threats as inevitable external circumstances. Anthropogenic climate change acknowledgment is thus a powerful tool for local governments to catalyze action when developing their sustainability goals and plans.
Improved estimation in negative binomial regression
Authors: Kenne Pagui Euloge Clovis , Salvan Alessandra , Sartori Nicola 
Published: March 2022

AbstractNegative binomial regression is commonly employed to analyze overdispersed count data. With small to moderate sample sizes, the maximum likelihood estimator of the dispersion parameter may be subject to a significant bias, that in turn affects inference on mean parameters. This article proposes inference for negative binomial regression based on adjustments of the score function aimed at mean or median bias reduction. The resulting estimating equations generalize those available for improved inference in generalized linear models and can be solved using a suitable extension of iterative weighted least squares. Simulation studies confirm the good properties of the new methods, which are also found to solve in many cases numerical problems of maximum likelihood estimation. The methods are illustrated and evaluated using two case studies: an Ames salmonella assay data set and data on epileptic seizures. Inference based on adjusted scores turns out to generally improve on maximum likelihood, and even on explicit bias correction, with median bias reduction being overall preferable.
Inflammation‐Stimulated MSC‐Derived Small Extracellular Vesicle miR‐27b‐3p Regulates Macrophages by Targeting CSF‐1 to Promote Temporomandibular Joint Condylar Regeneration
Authors: Liu Yufei , Zhang Zhiling , Wang Biao , Dong Yunsheng , Zhao Congrui , Zhao Yanhong , Zhang Lin , Liu Xiangsheng , Guo Jingyue , Chen Yuehua , Zhou Jie , Yang Tingting , Wang Yanying , Liu Hao , Wang Shufang 
Published: March 2022

AbstractSmall extracellular vesicles (sEVs) secreted by mesenchymal stem cells (MSCs) have been extensively studied in recent years. sEV contents change with the secreting cell state. When MSCs are exposed to an inflammatory environment, they release more functional growth factors, exosomes, and chemokines. Herein, MSCs are stimulated to alter sEV cargos and functions to regulate the inflammatory microenvironment and promote tissue regeneration. Sequencing of sEV miRNAs shows that certain RNAs conducive to cell function are upregulated. In this study, in vitro cell function experiments show that both inflammation‐stimulated adipose‐derived MSC (ADSC)‐derived sEV (IAE) and normal ADSC‐derived sEV (AE) promote cell proliferation; IAE also significantly improves cell migration. Regarding macrophage polarization regulation, IAE significantly promotes M2 macrophage differentiation. RNA‐sequencing analysis indicates that high miR‐27b‐3p expression levels in IAE may regulate macrophages by targeting macrophage colony‐stimulating factor‐1 (CSF‐1). In vivo, a rabbit temporomandibular joint (TMJ) condylar osteochondral defect model shows that both AE and IAE promote TMJ regeneration, with IAE having the most significant therapeutic effect. Therefore, the authors confirm that exposing MSCs to an inflammatory environment can feasibly enhance sEV functions and that modified sEVs achieve better therapeutic effects.