bluuebunny/crossref_metadata_2025_split huggingface dataset:
Machine Learning the Metastable Phase Diagram of Materials
Authors: Sriniva Srilok , Batra Rohit , Luo Duan , Loeffler Troy , Manna Sukriti , Chan Henry , Yang Liuxiang , Yang Wenge , Wen Jianguo , Darancet Pierre , Sankaranarayanan Subramanian 
Published: March 2021

Abstract
A central feature of materials synthesis is the concept of phase diagrams. Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition (i.e., state variables such as pressure, temperature and composition). Conventional phase diagram generation involves experimentation to provide an initial estimate of the set of thermodynamically accessible phases and their boundaries, followed by use of phenomenological models to interpolate between the available experimental data points and extrapolate to experimentally inaccessible regions. Such an approach, combined with high throughput first-principles calculations and data-mining techniques, has led to exhaustive thermodynamic databases (e.g. compatible with the CALPHAD method), albeit focused on the reduced set of phases observed at distinct thermodynamic equilibria. In contrast, materials during their synthesis, operation, or processing, may not reach their thermodynamic equilibrium state but, instead, remain trapped in a local (metastable) free energy minimum, that may exhibit desirable properties. A phase diagram that maps these metastable phases and their thermodynamic behavior is highly desirable but currently lacking, due to the vast configurational landscape. Here, we introduce an automated workflow that integrates first-principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the metastable phases of a given elemental composition and construct "metastable" phase diagrams for materials far-from-equilibrium. Using carbon, a prototypical system with a vast number of metastable phases without parent in equilibrium, we demonstrate automated metastable phase diagram construction to map hundreds of metastable states ranging from near equilibrium to those far-from-equilibrium (400 meV/atom). Moreover, we incorporate the free energy calculations into a neural-network-based learning of the equations of state that allows for efficient construction of metastable phase diagrams. We use the metastable phase diagram and identify domains of relative stability and synthesizability of metastable materials. High temperature high pressure experiments using a diamond anvil cell on graphite sample coupled with high-resolution transmission electron microscopy (HRTEM) confirm our metastable phase predictions. The workflow presented here is general and broadly applicable to single and multi-component systems.
Breakthrough adsorption study using activated carbon and molecular sieve for CO2 capture
Authors: Danish Mohd , Parthasarthy Vijay , Mesfer Mohammed K. Al 
Published: March 2021

Abstract
The increased levels of carbon dioxide in the environment have incited the search of breakthrough technologies to lessen their impact on climate. The fixed bed CO2 adsorption study has been carried out using two-grades of adsorbents from CO2/N2 feed. The molecular sieve 3Å and porous carbon prepared from low-cost date stone were used for the adsorption study. BET analyser and a scanning electron microscope were used to analyze the surface and morphological characteristics of activated carbons. The result of temperature, flow rate, initial carbon dioxide concentration levels in feed on breakthrough behaviour was analysed. The adsorption response was explored in terms of breakthrough and saturation points, CO2 uptake, temperature profiles, effective column efficiency, usable bed height, utilization factor and length of mass transfer zone. The vastly steep breakthrough curves produced under different operating conditions reveals satisfactory utilisation of adsorbent capacity at breakthrough condition. The CO2 uptake of 73.08 mg/g was attained having high effective column capacity of 0.938 at 298 K for synthesized activated carbon. The activated carbon AC-SY performs better with lessen LMTZ of 1.20 cm and improved utilization factor of 0.97 at Co=5 % and 298 K. The findings of study suggest that activated carbon developed from date stone is highly encouraging to capture CO2 from CO2/N2 mixture using continuous fixed bed column
Use of prophylaxis in patients with hemophilia and its relationship with medical expenditure in urban China
Authors: Chen Siyuan , Ye Xin , Zhu Dawei , Ding Ruoxi , Shi Xuefeng , He Ping 
Published: March 2021

Abstract
Background

The advantage of prophylaxis treatment has been proved to significantly improve the average life expectancy and quality of life in patients with hemophilia (PWH). However, few studies have examined the use of prophylactic treatment in PWH in China. Our study aims to investigate the prophylactic treatment use of PWH and its association with medical costs in China.
Methods

The study population included 815 patients with hemophilia between 2010 and 2016. The chi-square test was used to analyze the factors influencing usage of prophylactic treatment. Univariate analysis was used to analyze the influencing factors of treatment costs for hemophilia A and hemophilia B.
Results

The proportion of hemophilia A patients and hemophilia B patients using prophylactic treatment in urban China was 3.2% and 3.4%. PWH in urban China have a heavy financial burden. The total annual per capita medical expenses for hemophilia A patients were ¥31022, of which 69.0% (¥21400) was caused by hemophilia. And the total annual per capita medical expenses for hemophilia B patients were ¥46084, of which 91.5% (¥42055) was caused by hemophilia. The out-of-pocket (OOP) costs from hemophilia account for more than 30% of per capita disposable income. Besides, we found that there was a statistically significant difference in total annual costs between patients who took prophylactic treatment and those who did not. (P < 0.001)
Conclusion

The proportion of PWH receiving prophylaxis treatment in China is very low due to the high cost of medical treatment and the shortage of medicines. There was a statistically significant difference in total annual costs between patients with and without prophylactic treatment.
Natural Radioactivity of Rocks from the Historic Jeroným Mine in the Czech Republic
Authors: Malczewski Dariusz , Dziurowicz Maria , Kalab Zdenek , Rosnerova Marketa 
Published: March 2021

Abstract
This study reports the natural radioactivity of characteristic rocks found in the historic Jeroným Mine of the Czech Republic as measured under the laboratory conditions. The rocks analyzed included granites and schists weathered to varying degrees and collected from different levels of the underground workings of the Jeroným Mine. The mine itself has been subject to metal extraction (mainly tin and tungsten) since the 16th century and has recently been developed as a cultural and scientific attraction open to the public. Activity concentrations of 40K, 232Th and 238U were measured from nine rock samples using gamma-ray spectrometry. The activity concentrations of 40K varied from 595 Bq kg− 1 to 1244 Bq kg− 1, while 232Th varied from 25 Bq kg− 1 to 55 Bq kg− 1. The activities associated with 238U ranged from 46 Bq kg− 1 to 386 Bq kg− 1. The measured activities were used to estimate two radiation hazard indices typically applied to building materials, the activity concentration index I and the external hazard index Hex. Mean respective values of 1.02 and 0.77 for I and Hex indicate that the rocks found in the Jeroným Mine meet radiological safety standards for building materials and do not pose a risk to potential tourists and staff.
Regioisomerism and 5-substitution as promising approaches for molecular design of safer acetaminophen derivatives
Authors: Gustavo Kayo Silva , Morais Roberto Barbosa de , Ferreira Luan Oliveira , Mourão Valéria Bittencourt Pessoa , Coelho Gerson Maciel , Silva Tamires Ferreira da , Pinto Laine Celestino , Palheta Dulcidéia da Conceição , Oliveira Flávia Cristina Matos , Soares Natália Lopes , Martins-Filho Arnaldo Jorge , Yamada Elizabeth Sumi , Lopes Dielly Catrina Favacho , Borges Rosivaldo dos Santos 
Published: March 2021

Abstract
Acetaminophen is a widely used over-the-counter analgesic and antipyretic drug, but in large doses can produce hepatic and/or renal injury. Based on its human toxicity by N-acetyl-p- benzoquinone imine formation as reactive toxic intermediate, an acetaminophen regioisomer substituted on 5-position, named chloraminophen, was proposed. The electron and hydrogen transfers were related to the ionization potential and bond dissociation energies on phenol and acetamide moieties. These calculations were performed by using quantum chemical calculations at the density functional theory (DFT/B3LYP) with the 6-311 + + G(d,p) basis set. For acute toxicity study was performed using a single dose test of 300 or 2000 mg/kg. No differences were found in the biochemical parameters except for aspartate aminotransferase levels, probably due to corn oil used as dilution solvent. The second energy of hydrogen abstraction may have great impact on amino-phenols toxicity. The regioisomerism can be a useful strategy in drug design for safer acetaminophen derivatives.
Risk of autoimmune diseases in patients with RASopathies: systematic study of humoral and cellular immunity
Authors: Siano Maria Anna , Marchetti Valeria , Pagano Stefano , Candia Francesca Di , Alessio Maria , Brasi Daniele De , Luca Alessandro De , Pinna Valentina , Sestito Simona , Concolino Daniela , Tartaglia Marco , Strisciuglio Pietro , D'Esposito Vittoria , Cabaro Serena , Perruolo Giuseppe , Formisano Pietro , Melis Daniela 
Published: March 2021

Abstract
Abnormalities of the immune system are rarely reported in patients affected by RASopathies. Aim of the current study was to investigate the prevalence of immune system dysfunction in a cohort of patients affected by RASopathies.Study Design. A cohort of 69 patients was enrolled: 60 at the Federico II University, Naples, 7 at University Magna Graecia of Catanzaro, 2 at “ScuolaMedicaSalernitana”, Salerno. An age- and sex-matched control group was also enrolled. Autoimmune disorders were investigated in the study cohort according to international consensus criteria. Immune framework was also evaluated by immunoglobulin levels,CD3, CD4, CD8, CD19, CD56 lymphocyte subpopulations, autoantibodies levels and panel of inflammatory molecules, in both patients and controls.Results. Frequent upper respiratory tract infections were recorded in 2 patients; pneumonia, psoriasis and alopecia in single patients. Low IgA levels were detected in 8/44 patients (18.18%),low CD8 T cells in 13/35 patients (37.14%).Anti-tg and anti-TPO antibodies were detected in 3/24 patients (12.5%), anti r-TSH in 2 cases (8.33%), all in euthyroidism. Serum IgA and CD8 levels were significantly lower in patients than in controls (p 0,00685; p 0,000656 respectively). All tested patients showed increased inflammatory molecules compared to controls. These findings may anticipate the detection of overt autoimmune disease.Conclusions. Patients affected by RASopathiesare at risk to develop autoimmune disorders. Routine screening for autoimmunity is recommendedin patients with RASopathy.
Medical Researchers’ Ethical Awareness of Transgenic Monkeys with Human Genes: A Quantitative Case Study from China
Authors: Du Yingjie , Zhang Jinying , Zhang Jianbo , Zhang Xinqing , Wang Guyan 
Published: March 2021

Abstract
Background: In 2019, a Chinese medical research team constructed a human MCPH1 gene transgenic rhesus monkey model to understand the human genetic mechanism in the developing brain. The case has attracted worldwide attention and raised a heated ethical debate, but the voices of Chinese medical researchers have not been heard. This study is an attempt to assess Chinese medical researchers’ ethical awareness of transgenic monkeys with human genes.Methods: A questionnaire that consisted of two parts was developed. The first part surveyed demographic information. The second part surveyed ethical awareness. The premise of all the questions in the second part is that “The researchers transferred a specific human brain gene, MCPH1, into rhesus monkeys to create a transgenic rhesus monkey with human genes to understand how the human gene works in the developing brain”. ① Are there ethical issues in this study? ② What ethical problems do you think exist in this study? ③ Do you agree that it can be carried out as long as it is approved by the ethics committee of their own organization? Between April 1 and 15, 2020, the questionnaire was distributed to members of all research institutions across the National Natural Science Foundation of China system. Basic descriptive statistical analyses were performed.Results: In total, 70.9% of Chinese medical researchers believe that there are ethical problems in using transgenic monkeys for medical research. Chinese medical researchers believe that the three most important ethical issues involved were unacceptable risk-benefit ratio (49.1%), harm to rhesus monkeys (33.7%) and inadequate scientific evidence (26.7%). A total of 68.9% disagreed that it could be carried out as long as it was approved by the ethics committee of their organization.Conclusions: Chinese medical researchers are wary of using transgenic monkeys for medical research, and their greatest concerns are the risk-benefit ratio, the harm to rhesus monkeys and the lack of scientific evidence supporting the study. It is necessary to strictly implement 3R in the medical research of transgenic monkeys with human genes.
Role of anti-beta-1-adrenergic receptor antibod ies in cardiac dysfunction in patients with cirrhotic cardiomyopathy
Authors: Ma Lixia , Liu Xiaohui , Wu Qingshan , Hu Xing , Liu Hongqun , Zhang Jing , Lee Samuel 
Published: March 2021

Abstract
Background and aim: Cirrhotic cardiomyopathy (CCM) is a recognized complication of cirrhosis and is associated with poor outcomes, especially under challenges such as surgery/liver transplantation. However, the mechanism is not clear, and the treatment is not specific. The present study aimed to evaluate the role of anti-β1-adrenergic receptor antibodies (anti-β1-AR) in CCM.Methods: We enrolled 3 groups: healthy controls, cirrhotic patients without CCM and patients with CCM. The serum anti-β1-AR and N-terminal (NT)-pro hormone brain natriuretic peptide (NT-proBNP) were detected by enzyme-linked immunosorbent assay (ELISA). Left ventricular ejection fraction (LVEF), fractional shortening (FS), the ratio of peak early (E wave) and atrial (A wave) flow velocities (E/A) and left ventricular posterior wall minor motion amplitude were measured by echocardiography. Results: The anti-β1-AR levels in the CCM group were significantly higher than that in the non-CCM group (0.97±0.37 vs 0.74±0.37 ng/mL, P<0.05); anti-β1-AR was positively correlated to NT-proBNP (r=0.48, P < 0.05), negatively correlated to LVEF (r = - 0.466, P < 0.05), FS (r = - 0.488, P < 0.05) and E/A (r=-0.475, P < 0.05) in CCM patients. The area under the receiver-operating-characteristic (AUROC) of serum anti-β1-AR on CCM was 0.678 (95% CI 0.515-0.768). At a cutoff value of 0.669 ng/mL, the sensitivity of anti-β1-AR to diagnose CCM was 89.5%, and the specificity was 57%. Conclusion: The anti-β1-AR level in the CCM group was significantly elevated compared with that in the non-CCM group, and this increase was correlated with cardiac function. Anti-β1-AR is a useful predictive biomarker for the presence of CCM and eventually may also have therapeutic implications.
Molecular Dynamics Investigation of Structure Evolution and Thermodynamics of Ni-fe Nanoparticles During Inert Gas Condensation
Authors: Li Bei , Pan Lei , Liu Changan , Zhang Xu 
Published: March 2021

Abstract
Synthesis of magnetic nanoparticles is relevant to many applications in the fields of catalysis, energy storage and biomedicine, etc. Understanding the growth mechanisms and morphology of nanoparticles during inert gas condensation is crucial to rationally improve the performance of the final nanoparticles. In this work, molecular dynamics simulations are carried out to study the structural and thermodynamic behavior of Ni-Fe nanoparticles from homogenous vapor phase in Ar atmosphere. It is revealed that the final morphology of the resulting nanoparticles presents a spherical shape by cluster coalescence at high temperatures where the small clusters are liquid droplets prior to their collisions. However, probabilistic nucleation and cluster growth indicate that the occurrence of spherical shape is more controlled by the probability limits for different Fe concentrations. Meanwhile, a larger inert gas density induces a more efficient cooling effect leading to a larger probability control of the cluster formation with non-spherical shape by agglomeration. Furthermore, the solidification of the as-formed Ni-Fe clusters is examined by evaluating the evolution of crystalline and amorphous structure. The linear scaling-down dependence of the solidification temperature on the reciprocal of the nanoparticle size clearly signifies a linear size-depression effect for the liquid-to-solid phase change of Ni-Fe nanoparticles. Our findings thus extend the current understanding of inert gas condensation behavior and mechanisms of Ni-Fe nanoparticles from an atomic/molecular perspective.
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT Approach
Authors: Hossen Jewel , Ali M. Abbas , Reza Sultanur 
Published: March 2021

Abstract
Thymoquinone (TQ) is a natural compound occurred in black cumin ( Nigella sativa L.), which possesses potent antioxidant activity without having any phenolic hydroxyl group believed to be responsible for antioxidant activity of a molecule. In the present study, computational calculation based on Density Functional Theory (DFT) have been executed to assess systematically the worth of antioxidant behavior of this compound. Geometrical characteristics, HOMO-LUMO and MEP surface have been studied. Thermochemical parameters correlated to the leading antioxidant mechanisms such as HAT, SETPT and SPLET have been studied in gas and water media. In addition, the changes of thermochemical parameters such as ∆G and ∆H have been computed for HA from TQ to hydroxyl radical in gas and water phases to investigate its free radical scavenging potency. The low and comparable values of BDE, PDE, IP, PA and ETE suggest the antioxidant activity. The ∆G and ∆H also convey apposite thermodynamic evidence in favor of antiradical capability of TQ. The attack of the free radical takes place preferentially at 3CH position of the molecule.
Hidden Consumers in Wave-exposed Boulder Beaches: Implications to Trophic Studies in Marine-terrestrial Ecotones
Authors: Hyndes Glenn A. , McCleod Rebecca , Jimenez Rocio Suarez , Richards Derek 
Published: March 2021

Abstract
Invertebrate communities and ecological processes are well understood in high-energy sandy beaches, where beach-cast wrack (macrophyte detritus) often accumulates and forms hotspots of nutrient cycling as well as enhancing diversity and driving food webs. Grazing invertebrates play a key role in recycling wrack and facilitating the transfer of nutrients for spatial subsidies across this marine-terrestrial ecotone. Cobble and boulder beaches can also form a prominent feature of wave-exposed coasts and accumulate wrack, yet we know far less about the invertebrates in these beaches and their possible role for recycling wrack. Here, we determine the biomass of detrital macrophytes on, and embedded in, the boulder matrix, as well as the density and biomass of macroinvertebrates in high-energy, boulder beaches in south-eastern New Zealand. We use these data to compare densities and biomass of wrack and invertebrates with published data for sandy beaches to examine the possible importance of these understudied coastal habitats in recycling wrack and facilitating trophic subsidies. The biomass of beach-cast macroalgae exceeded 100 g DW 0.1m-2 on boulder beaches, where the kelps Durvillaea spp. and Macrocystis pyrifera were the main forms of wrack on both types of beaches. This was comparable to many other sandy beaches across the globe. However, the total biomass of invertebrates on boulder beaches in our study was higher than that reported for sandy beaches in the region and across the globe, while densities were similar or higher than those found on sandy beaches. Like sandy beaches across the globe, amphipods were abundant on boulder beaches, however, the relatively large gastropod Diloma nigerrimum was particularly dominant in this habitat. With its known high grazing rates, combined with high densities and biomass, this grazer is likely to play a disproportionately important role in the processing of beach-cast kelp and a key role in transferring nutrients back into the ocean or to adjacent terrestrial food webs.
Accurate and High-speed FBG Demodulator Using STM32 and DOG Algorithm
Authors: JIA LU WEI , Zhang Lin Yan , Yi Liu , HENG Pan YU , GuoYan Li 
Published: March 2021

Abstract
A multi-channel and high-speed FBG demodulator based STM32 is designed in this paper. The wavelength detection accuracy is improved using a difference of Gaussian (DoG) peak detection algorithm. The 16-channel FBG wavelengths are demodulated simultaneously and that the demodulation frequency can reach 1kHz. The experimental results show that the temperature sensitivity is 13.17 pm/ ºC. And meanwhile, the standard deviation and the average error of the FBG wavelength demodulated at the same temperature is 1.9 pm and 2.1 pm respectively.
Efficient Photocatalytic and EMI Shielding Properties of CdO/ La2O3 Nanocomposites
Authors: S Senthil , S SRINIVASAN , T THANGEESWARI , J MADHU B , M SILAMBARASAN 
Published: March 2021

Abstract
The pure CdO and CdO/La 2 O 3 , and CdO/La 2 O 3 /PVP nanocomposites were synthesized by microwave irradiation method. The prepared samples are analyzed by X-Ray diffraction (XRD), Fourier Transform infrared spectroscopy (FT-IR), Scanning electron microscope (SEM), Transmission electron microscope (TEM), UV visible spectrometer, Photoluminescence (PL), and Vibrating sample magnetometer (VSM). XRD and FTIR studies confirmed the formation of binary metallic nanocomposites. SEM and TEM analysis authenticate that the addition of lanthanum oxide and PVP influences the size and morphology of CdO nanoparticles the bandgap value can be tuned by the addition of La 2 O 3 and PVP. Photoluminescence spectra show the violet emission in the region between 432 nm to 460 nm and the green emission peak at 529 nm for all three synthesized samples. CIE color coordinates for CdO and CdO/La 2 O 3 , and CdO/La 2 O 3 /PVP nanocomposites were also estimated from emission spectrum. The VSM results confirmed that the nanocomposites possess the weak ferromagnetic properties due to the inclusion of La 2 O 3 and PVP. The dielectric constant, electrical conductivity and dielectric loss values at room temperature have been analyzed for CdO and CdO/La 2 O 3 , and CdO/La 2 O 3 /PVP nanocomposites. Among the three synthesized samples, the CdO/La 2 O 3 /PVP nanocomposite attain high electromagnetic shielding efficiency. Furthermore, the rare earth element lanthanum oxide and PVP enhances the efficiency of photocatalytic degradation of MB dye.