bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesizable Double Perovskite Oxide Search via Machine Learning and High‐Throughput Computational Screening
Authors: Kim Joonchul , Kim Eunsong , Min Kyoungmin 
Published: September 2021

AbstractDouble perovskite structures have great potential for applications in batteries, lighting devices, and energy‐harvesting materials. In this study, the synthesizability of ABB′O3 double perovskite materials is predicted using machine learning. The machine learning algorithms are validated by performing high‐throughput computational screening. First, material properties extracted from the Materials Project database are used as training data to develop models to predict the formation energy and convex hull energy of general inorganic materials. A regression model predicts the formation energy of general inorganic materials with a high accuracy; an R‐squared value equal to 0.98 and a root‐mean‐square error of 0.175 eV atom−1 are recorded. In addition, a classification accuracy for the convex hull energy of 0.77 is calculated, with an F1‐score of 0.771, in a separate model. Both models are employed to estimate the possible synthesizability of 11 763 ABB′O3 structures and their accuracy is further validated by performing first‐principles calculations, whose classification accuracy for the convex hull energy reaches an accuracy of 0.646, with an F1‐score of 0.733. The constructed surrogate model, as well as the materials database, can guide the discovery of synthesizable double perovskite oxide structures.
Tuning the High‐Efficiency Field‐Free Current‐Induced Deterministic Switching via Ultrathin PtMo Layer with Mo Content
Authors: Bekele Zelalem Abebe , Li Runze , Li Yucai , Cao Yi , Liu Xionghua , Wang Kaiyou 
Published: September 2021

AbstractSpin‐orbit torque (SOT)‐based magnetization switching is a promising candidate for the innovation and developments of spintronic devices. However, the necessity of an in‐plane magnetic field to induce deterministic switching is an obstacle to feasibility in practical applications. Here, it is shown that the field‐free current‐induced magnetization switching in a perpendicular magnetized Pt1−xMox/Co/Ru heterostructure with x = 0, 0.04, 0.07, 0.12, and 0.17. Applying an in‐plane charge current through the Pt1−xMox layer, the device can achieve a high‐efficiency field‐free current‐induced magnetization switching with competing spin currents generated from a single Pt1−xMox alloy layer due to opposite spin Hall angles (θSHA) of Pt and Mo atoms and locally induced electric field. Remarkably, the large θSHA of about 0.35 is achieved in the optimal composition of Pt0.88Mo0.12 alloy, which is much higher than that of the pure Pt structure. The results pave the way to resolve the future problems of scalability and thermal stability for SOT‐driven magnetic tunnelling junctions.
A decoupling strategy for protecting sensitive process information in cooperative optimization of power flow
Authors: Varelmann Tim , Otashu Joannah I. , Seo Kyeongjun , Lipow Adrian W. , Mitsos Alexander , Baldea Michael 
Published: September 2021

AbstractOptimal power flow (OPF) with close cooperation between the power grid and flexible electricity‐intensive chemical processes can reduce costs for the grid and for electricity users. However, this would require sharing detailed chemical process models, which may reveal confidential information and potentially jeopardize competitive advantages for a chemical process operator. We propose an algorithm that enables economically advantageous cooperation without the need to exchange sensitive information. Low‐order linear models are used to represent the dynamic behavior of electricity‐intensive processes. We integrate these models into the OPF problem and solve the problem using a decoupling strategy based on Benders‐type cuts. The cuts introduce limited communication between the chemical processes and the grid without exchanging explicit information pertaining to the process dynamics and performance. Our results reproduce solutions obtained by sharing detailed process models up to a user‐defined optimality gap for several test cases that reflect both normal and congested grid states. We also investigate the trade‐off between the value of the optimality gap and computational effort. Finally, we study the scaling behavior of the iterative procedure with respect to flexible loads at multiple grid locations.
Clinical trials for genetic diseases in Latin America
Authors: Poswar Fabiano de Oliveira , da Silva Larissa Pozzebon , Zambrano Marina Bauer , Pedrini Diane Bressan , Saute Jonas Alex Morales , Giugliani Roberto 
Published: September 2021

AbstractLatin American geneticists have been contributing to the scientific development of Human and Medical Genetics fields since the early 1950s. In the last decades, as Medical Genetics is moving toward a new era of innovative therapies for previously untreatable conditions, the participation of Latin America in clinical trials is also increasing. This review discusses the particularities regarding funding, regulatory, and ethical aspects of conducting clinical trials for genetic diseases in Latin America, with an especial focus on Brazil, the largest country with the highest number of studies. Although there are still several barriers to overcome, the recent development of orphan drug legislation and policies for rare diseases in many Latin American countries indicates a growing opportunity for the participation of the region in international efforts for the development of new therapies for genetic diseases.
Recovery of the Irreversible Crystallinity of Nanocellulose by Crystallite Fusion: A Strategy for Achieving Efficient Energy Transfers in Sustainable Biopolymer Skeletons**
Authors: Daicho Kazuho , Kobayashi Kayoko , Fujisawa Shuji , Saito Tsuguyuki 
Published: September 2021

AbstractCrystallites form a grain boundary or the inter‐crystallite interface. A grain boundary is a structural defect that hinders the efficient directional transfer of mechanical stress or thermal phonons in crystal aggregates. We observed that grain boundaries within an aggregate of crystalline cellulose nanofibers (CNFs) were crystallized by enhancing their inter‐crystallite interactions; multiple crystallites were coupled into single fusion crystals, without passing through a melting or dissolving state. Accordingly, the lowered crystallinity of CNFs, which has been considered irreversible, was recovered, and the thermal energy transfer in the aggregate was significantly improved. Other nanofibrous crystallites of chitin also showed a similar fusion phenomenon by enhancing the inter‐crystallite interactions. Such crystallite fusion may naturally occur in biological structures with network skeletons of aggregated fibrillar crystallites having mechanical or thermal functions.
Photoinduced Radical Emission in a Coassembly System
Authors: Li Yiran , Baryshnikov Glib V. , Xu Chenggang , Ågren Hans , Zhu Liangliang , Yi Tao , Zhao Yanli , Wu Hongwei 
Published: September 2021

AbstractDeveloping radical emission at ambient conditions is a challenging task since radical species are unstable in air. In the present work, we overcome this challenge by coassembling a series of tricarbonyl‐substituted benzene molecules with polyvinyl alcohol (PVA). The strong hydrogen bonds between the guest dopants and the PVA host matrix protect the free radicals of carbonyl compounds after light irradiation, leading to strong solid state free radical emission. Changing temperature and peripheral functional groups of the tricarbonyl‐substituted benzenes can influence the intensity of the radical emission. Quantum‐chemical calculations predict that such free radical fluorescence originates from anti‐Kasha D2→D0vertical emission by the anion radicals. The photoinduced radical emission by the tricarbonyl‐substituted benzenes was successfully utilized for information encryption application.
Fabrication, characterization, and evaluation of desiccant doped hydrogel films for potential air‐dehumidification applications
Authors: Bhowmik Mrinal , Dharmalingam Koodalingam , Halder Sayan , Muthukumar Palanisamy , Anandalakshmi Ramalingam 
Published: September 2021

AbstractTemperature‐independent humidity control through desiccant material provides a substantial impact on minimizing energy shortages and reduces environmental problems without compromising human thermal comfort. In the present study, desiccant (lithium bromide: calcium chloride) doped sodium carboxymethyl cellulose (NaCMC) films using citric acid as a crosslinker were developed to explore the air dehumidification and regeneration capability of films. Films were prepared at various desiccant concentrations (5%, 10%, and 20%), and were characterized using X‐ray powder diffraction (XRD), thermo‐gravimetric (TG), moisture absorption, and water vapor permeability (WVP) analysis. XRD analysis revealed that there were no characteristic peaks of desiccants in the film samples, which indicated that the mixing of desiccants was homogeneous in the films. Moisture absorption and TG analysis revealed that films contained 10% desiccants showed an effective instantaneous moisture‐holding capacity and faster regeneration rate, respectively, compared to 5% and 20% desiccant doped hydrogel films. It was found from WVP test that increasing amount of desiccants decreased the WVP due to reduction in intermolecular space in the prepared films. Further, a comprehensive comparison was made to visualize the effectiveness of developed desiccant films. All these data recommend that the prepared desiccant doped films can be used for potential air dehumidification applications.
Composition conversion and parameters influence of nanosecond ultraviolet laser cutting polystyrene film
Authors: Xin Guoqiang , Wang Miaozheng , Huang Yu , Rong Youmin 
Published: September 2021

AbstractPolystyrene (PS) film has great application potential in the electronics industry, optical instruments, and biomedical equipment, for its excellent optical, insulating, and mechanical properties. The composition conversion mechanism of the nanosecond laser cutting PS film process was studied by Raman and thermal analysis simulation. Raman tests verified that laser cutting would not create new solid by‐products and only had an influence on a few chemical bonds. Thermal cracking indicated that the released gas by‐product was mainly Benzene derivatives with benzene ring as the main body, which were harmful to human health. Thermogravimetric‐infrared combined analysis showed that the weight loss reached maximum rate at 405.73°C and remained basically unchanged after 444.85°C. Moreover, a quality evaluation standard composed of cutting kerf zone and heat‐affected zone for nanosecond laser cutting of PS film was established. A three‐factor and five‐level orthogonal experiment was performed for research the cutting processes, and 2 (190 kHz)–4 (0.4 m/s)–4 (65) was the preferable process parameter combination by analysis comprehensively. Interaction analysis was also conducted to clarify the correlation between laser cutting factors. This work has an important guiding role in the industrial application of PS film laser cutting.
Dolphin population specialized in foraging with artisanal fishers requires zero‐bycatch management to persist
Authors: Bezamat Carolina , Hammond Philip S. , Castilho Pedro V. , Simões‐Lopes Paulo C. , Daura‐Jorge Fábio G. 
Published: September 2021

Abstract

The small population paradigm assumes that populations with low numbers of individuals intrinsically have a high probability of extinction. The small population of Lahille’s bottlenose dolphins Tursiops truncatus gephyreus that specializes in foraging with artisanal fishers in Laguna, southern Brazil, faces human pressures including bycatch in fishing gear. The viability of this population was modelled over 30 and 100 years under different levels of bycatch, including the current scenario of two bycatches every year, two scenarios with higher incidence of bycatches and three management scenarios. The sensitivity of predicted growth rates to fixed‐proportion and observed‐variation changes in life history parameters was explored.
The current scenario predicted a declining population (r = −0.014; λ = 0.986) with a high probability of extinction in the long term (PE = 0.71). A small increase in bycatches would result in a marked increase in the probability of extinction. Management scenarios seem promising, but only the zero‐bycatch management scenario would make the difference between a declining and an increasing population.
As expected for slow‐growing species, population growth rate was most sensitive to proportional changes in adult female and juvenile survival. However, considering observed variation in vital rates, population dynamics were most influenced by variation in reproductive rates.
To determine the highest priority for management action, another simulation was made of how additional threat scenarios of recognized human activities (i.e. bycatch influencing adult survival and increased underwater noise or pollution influencing calf survival) would affect population dynamics. Population growth rate was very sensitive to changes in adult bycatch (especially females), as expected, and only subtly sensitive to a reduction in calf survival.
The current level of bycatch is unsustainable. Bycatch needs to be eliminated to maximize the probability of long‐term persistence of this dolphin population. However, this population’s persistence could be threatened by natural variation in reproductive rates.
A self‐exciting modeling framework for forward prices in power markets
Authors: Callegaro Giorgia , Mazzoran Andrea , Sgarra Carlo 
Published: September 2021

AbstractWe propose and investigate two model classes for forward power price dynamics, based on continuous branching processes with immigration, and on Hawkes processes with exponential kernel, respectively. The models proposed exhibit jumps clustering features. Models of this kind have been already proposed for the spot price dynamics, but the main purpose of the present work is to investigate the performances of such models in describing the forward dynamics. We adopt a Heath–Jarrow–Morton approach in order to capture the whole forward curve evolution. By examining daily data in the French power market, we perform a goodness‐of‐fit test and we present our conclusions about the adequacy of these models in describing the forward prices evolution.
Characterization of fecal microbiome in biopsy positive prostate cancer patients
Authors: Katz Ran , Ahmed Muhamad Abu , Safadi Ali , Abu Nasra Wasiem , Visoki Alexander , Huckim Michael , Elias Ibrahim , Nuriel‐Ohayon Meital , Neuman Hadar 
Published: September 2021

AbstractObjectivesTo characterize the fecal microbiome in newly diagnosed prostate cancer patients.Patients and methodsForty‐nine consecutive patients who were referred for trans rectal prostate biopsy were tested. Patients who received antibiotics 3 months prior to the biopsy, patients with history of pelvic irradiation, prostate or colon cancer, inflammatory bowel disease and urinary tract infection were excluded. A rectal swab was obtained just prior to the biopsy, immediately placed in a sterile tube and kept in −80°C. Sequencing was performed for the 16S rRNA 515F + 806R gene fragment using the QIIME2 software. Analytic tests included Beta diversity (Weighted Unifrac, Unweighted Unifrac, Bray‐Curtis), Alpha diversity (Faith, Evenness), Taxa bar plots and PCoA plots.ResultsForty‐five samples were suitable for analysis with at least 8000 readings per sample. All patients were Caucasian. Twenty patients had prostate cancer and 25 had benign prostates (BPH). Among prostate cancer patients, Gleason Score was 3 + 3 in 11 patients, 3 + 4 in 5, 4 + 3 in 3, and 4 + 4 in 2. There was no statistical difference in demographic parameters between the groups. We identified over 1000 bacterial species, typical for the colonic microbiome. No significant differences in bacterial populations were found between prostate cancer versus benign prostate patients nor between age groups or between subgroups of Gleason or International Society of Uro‐pathology (ISUP) scores.ConclusionsAlthough the microbiome has previously been shown to have an impact on the human microenvironment and cancer risk, we could not demonstrate a significant difference between the flora diversity of newly diagnosed prostate cancer patients and BPH patients. Further research into distinct bacterial metabolic pathways may reveal unique risk factors for prostate cancer.
Multiple strategies for metabolic engineering of Escherichia coli for efficient production of glycolate
Authors: Zhu Tong , Yao Die , Li Di , Xu Hongtao , Jia Shiru , Bi Changhao , Cai Jun , Zhu Xinna , Zhang Xueli 
Published: September 2021

AbstractGlycolate is a bulk chemical with wide applications in the textile, food processing, and pharmaceutical industries. Glycolate can be produced from glucose via the glycolysis and glyoxylate shunt pathways, followed by reduction to glycolate. However, two problems limit the productivity and yield of glycolate when using glucose as the sole carbon source. The first is a cofactor imbalance in the production of glycolate from glucose via the glycolysis pathway, since NADPH is required for glycolate production, while glycolysis generates NADH. To rectify this imbalance, the NADP+‐dependent glyceraldehyde 3‐phosphate dehydrogenase GapC from Clostridium acetobutylicum was introduced to generate NADPH instead of NADH in the oxidation of glyceraldehyde 3‐phosphate during glycolysis. The soluble transhydrogenase SthA was further eliminated to conserve NADPH by blocking its conversion into NADH. The second problem is an unfavorable carbon flux distribution between the tricarboxylic acid cycle and the glyoxylate shunt. To solve this problem, isocitrate dehydrogenase (ICDH) was eliminated to increase the carbon flux of glyoxylate and thereby improve the glycolate titer. After engineering through the integration of gapC, combined with the inactivation of ICDH, SthA, and by‐product pathways, as well as the upregulation of the two key enzymes isocitrate lyase (encoding by aceA), and glyoxylate reductase (encoding by ycdW), the glycolate titer increased to 5.3 g/L with a yield of 1.89 mol/mol glucose. Moreover, an optimized fed‐batch fermentation reached a titer of 41 g/L with a yield of 1.87 mol/mol glucose after 60 h.
Provider‐ and patient‐level predictors of oral anticancer agent initiation and adherence in patients with metastatic renal cell carcinoma
Authors: Spees Lisa P. , Wheeler Stephanie B. , Jackson Bradford E. , Baggett Christopher D. , Wilson Lauren E. , Greiner Melissa A. , Kaye Deborah R. , Zhang Tian , George Daniel , Scales Charles D. , Pritchard Jessica E. , Leapman Michael , Gross Cary P. , Dinan Michaela A. 
Published: September 2021

AbstractBackgroundImproving oral anticancer agent (OAA) initiation and adherence is the important quality‐of‐care issues, particularly since one fourth of anticancer agents being developed will be administered orally. Our objective was to identify provider‐ and patient‐level characteristics associated with OAA initiation and adherence among individuals with metastatic renal cell carcinoma (mRCC).MethodsWe used state cancer registry data linked to multi‐payer claims data to identify patients with mRCC diagnosed in 2004–2015. Provider data were obtained from North Carolina Health Professions Data System and the National Plan & Provider Enumeration System. We estimated risk ratios (RRs) and corresponding 95% confidence limits (CLs) using modified Poisson regression to evaluate factors associated with OAA initiation and adherence.ResultsAmong the 207 (out of 687) patients who initiated an OAA following mRCC diagnosis and survived 90 days, median proportion of days covered was 0.91. Patients with a modal provider specializing in hematology/medical oncology were much more likely to initiate OAAs than those seen by other specialties. Additionally, patients with a female provider were more likely to initiate OAAs than those with a male provider. Compared to patients treated by providers practicing in both urban and rural areas, patients with providers practicing solely in urban areas were more likely to initiate OAAs, after controlling for patient‐level factors (RR = 1.37; 95% CL: 1.09–1.73). Medicare patients were less likely to be adherent than those with private insurance (RR = 0.61; 95% CL: 0.42–0.87).ConclusionsOur results suggest that provider‐ and patient‐level factors influence OAA initiation in patients with mRCC but only insurance type was associated with adherence.
Dinuclear Au(I), Au(II) and Au(III) Complexes with (CF2)n Chains: Insights into The Role of Aurophilic Interactions in the Au(I) Oxidation
Authors: Portugués Alejandro , Bautista Delia , Gil‐Rubio Juan 
Published: September 2021

AbstractNew dinuclear Au(I), Au(II) and Au(III) complexes containing (CF2)n bridging chains were obtained. Metallomacrocycles [Au2{μ‐(CF2)4}{μ‐diphosphine}] show an uncommon figure‐eight structure, the helicity inversion barrier of which is influenced by aurophilic interactions and steric constraints imposed by the diphosphine. Halogenation of LAu(CF2)4AuL (L=PPh3, PMe3, (dppf)1/2, (binap)1/2) gave [Au(II)]2 species, some of which display unprecedented folded structures with Au−Au bonds. Aurophilic interactions facilitate this oxidation process by preorganizing the starting [Au(I)]2 complexes and lowering its redox potential. The obtained [Au(II)]2 complexes undergo thermal or photochemical elimination of R3PAuX to give Au(III) perfluorinated auracycles. Evidence of a radical mechanism for these decomposition reactions was obtained.
Distributed Temperature and Strain Measurements at a Cryogenic Plate‐Fin Heat Exchanger Test Rig
Authors: Fritsch Philipp , Hoffmann Rainer , Flüggen Rainer , Woitalka Alexander , Haider Patrick , Rehfeldt Sebastian , Klein Harald 
Published: September 2021

AbstractA large cryogenic test rig was built to investigate dynamic operation of plate‐fin heat exchangers, which is needed for flexible operation of air separation units. This paper presents results from distributed temperature and strain measurements that were conducted during a dynamic test scenario. Results show that strong temperature gradients appear in all spatial directions of the heat exchangers, resulting in locally varying strains. It is shown that spatially dissolved, dynamic strain measurements are possible using optical fibers. Results from the test rig will help to properly instrument heat exchangers in research and in the field and provide important information for design and operation of plate‐fin heat exchangers in dynamic processes.