Miracle-dz/UniFAR-FTUs huggingface dataset:
Lattice thermal conductivity of Si/Ge composite thermoelectric material: Effect of Si particle distribution

Embedding nanoparticles (NPs) in a matrix can effectively enhance the phonon scattering by the interface, reduce the lattice thermal conductivity, and improve the thermoelectric properties of the material. However, the understanding of how the distribution of embedded NPs affects the thermal conductivity is still not clear. To explore the underlying mechanism, frequency‐dependent Monte Carlo simulation and the effective medium method are applied to study the lattice thermal conductivity of Si/Ge composite (Si NPs embedded in Ge matrix). The effect of the free path distribution (FPD) of Ge phonon induced by the heterogeneous distribution of Si NPs is introduced into the effective medium method, and then, this method is used to calculate the lattice thermal conductivity of Si/Ge composite when Si NPs are unevenly distributed. Results show that decreasing the separation distance of adjacent NPs can slightly decrease the lattice thermal conductivity. Assuming that the FPD of Ge phonon induced by Si‐Ge interface scattering obeying lognormal distribution and that the deviation σ indicates the degree of inhomogeneity of Si NPs distribution, lattice thermal conductivity of composites with different σ is obtained. It is found that lattice thermal conductivity significantly decrease by more than 40%, with the increase of σ, especially for high‐Si concentrations. The present study indicates that the particle distribution in a composite can markedly affect the lattice thermal conductivity.
pH-induced structural changes of apo-lactoferrin and implications for its function: a molecular dynamics simulation study

ABSTRACT The minor protein in milk, lactoferrin (Lf), is known for a variety of biological functions, and has been investigated as a protective encapsulant for probiotic bacteria in health-promoting food products. Lf is likely to be exposed to extreme pH conditions which are known to have disruptive influences on its functionality. The molecular mechanisms underlying these pH-dependent changes are not well-understood. To explore the potential of Lf as an encapsulant, molecular dynamics (MD) simulations were applied to study its conformational changes under extreme acidic (pH 1.0) or basic (pH 14.0) conditions, relative to neutral pH. Simulations indicate that the structure of apo-Lf is relatively stable at neutral pH, while acidic and basic pH result in substantially greater flexibility, partly induced by the loss of contacts between the N- and C-terminal lobes, causing them to undergo extensive relative bending and twisting motions. Basic pH causes greater structural disruption compared to acidic exposure. The latter has greater influence on the N-terminus, with increased fluctuations and disruptions of inter-residue contacts compared to those at neutral pH; while basic pH was found to more prominently disrupt contacts at the C-terminus. These results help elucidate possible functional consequences on Lf of exposure to extreme pH conditions.
How to Manage Withdrawal of Sedation and Analgesia in Mechanically Ventilated COVID-19 Patients?

COVID-19 patients suffering from severe acute respiratory distress syndrome (ARDS) require mechanical ventilation (MV) for respiratory failure. To achieve these ventilatory goals, it has been observed that COVID-19 patients in particular require high regimens and prolonged use of sedatives, analgesics and neuromuscular blocking agents (NMBA). Withdrawal from analgo-sedation may induce a “drug withdrawal syndrome” (DWS), i.e., clinical symptoms of anxiety, tremor, agitation, hallucinations and vomiting, as a result of adrenergic activation and hyperalgesia. We describe the epidemiology, mechanisms leading to this syndrome and our strategies to prevent and treat it.
Trajectory Prediction at Unsignalized Intersections using Social Conditional Generative Adversarial Network

Proactive and defensive driving requires the vehicle drivers, either human beings or software, to predict the intention of surrounding objects so as to prevent accidents. Many trajectory prediction models have been proposed, while most of them are deterministic models, no matter they are numeric approaches or DNN-based approaches. Given the highly dynamic environment, probabilistic reasoning was proved to be effective for robotic control and driving. So are the prediction results. In this work, we proposed a conditional GAN-based trajectory prediction model, which takes into account the observed trajectory, the social behaviors, and physical constraints in the environment, to predict the legitimate and accurate intention of pedestrians, bicyclists, and vehicles. The prediction results enable probabilistic reasoning for driving and robotic control. The experiment results show that our model outperforms the existing deterministic models by reducing 60.35% average displacement error (ADE) and 47.77% final displacement error (FDE) in four seconds prediction, and also outperforms the state-of-the-art non-conditional generative model by reducing 21.74% ADE and 21.34% FDE in four seconds prediction.
Metal/covalent–organic frameworks-based electrocatalysts for water splitting

Sustainable hydrogen production through water splitting provides an appealing solution for hydrogen energy to achieve a carbon neutral future. However, the realization and scalability of this technology requires efficient electrocatalysts to promote cathodic hydrogen evolution and anodic oxygen evolution. The rapid evolution of the metal/covalent–organic frameworks (MOFs/COFs) family provides new opportunities for the development of water splitting. This review summarizes recent advances of MOF- and COF-based electrocatalysts for water electrolysis and highlights the advantages of these electrocatalysts over those conventionally used. Particular attentions are paid to the design principles, construction strategies, and structure–property relationships for MOF/COF-based electrocatalysts. Finally, current challenges and future perspectives of MOF/COF-based electrocatalysts for water splitting are also presented. We hope this review will provide a timely reference for advancing MOF/COF-based electrode materials towards practicable water splitting and useful insights for future energy technologies beyond water electrolysis.
Polyaniline membranes for nanofiltration of solvent from dewaxed lube oil

ABSTRACT Polyaniline nanofiltration membranes were synthesized to examine a potential candidate for application of solvent recovery from lube oil. An integrally skinned polyaniline membrane was cast on a woven polyester fabric and then was chemically crosslinked with glutaraldehyde in order to further increase the membranes resistant in a methyl ethyl ketone and toluene mixture. Subsequently, membrane performance was tested under different operational conditions. The operation pressure was fixed at 35 bar and was held constant for all of the tests. The membrane demonstrated a permeate flux of 10 l/(m2 h) and oil rejection of 69%. Abbreviations: PANi: Polyaniline; PI: polyimide; MEK: methyl ethyl ketone; GA: glutaraldehyde; NMP: N-methyl-2-pyrrolidone; 4MP: 4-methylpiperidine; SEM: Scanning Electron Microscope; OSN: organic solvent nanofiltration; MWCO: molecular weight cut-off.
Evaluation of Decentralized Algorithms for Coordination of Autonomous Vehicles at Intersections

Connected Autonomous Vehicles (AVs) with Vehicle-to-Vehicle (V2V) communication are becoming an essential component of the transportation system. Self-driving cars have the potential to optimize the roads' traffic flow, fuel consumption and remove the possibility of human error and distractions. In these systems, all involved vehicles must be fully autonomous for maximum gain. However, a fully automated system requires major updates in the transportation and network infrastructure. In this paper, we investigate intelligent traffic control mechanisms for autonomous vehicles at intersections as a replacement of traditional intersection control (i.e traffic lights). Two well-cited decentralized optimization algorithms for cooperative vehicles are compared with realistic simulations in SUMO. We investigate the safety and feasibility of deploying the proposed algorithms in the real world. Further, we study the scalability and performance of the algorithms in the presence of communication impairments associated with wireless channels. This side-by-side comparison helps to gain insight into the strengths and limitations of these types of algorithms.
Busão: um Sistema de Informações Móvel para Auxílio à Mobilidade Urbana Através do Uso de Transporte Coletivo

Com grande parte da população brasileira residindo em zonas urbanas, cresce a preocupação das autoridades e da população para mitigação dos impactos negativos causados por esta aglomeração urbana. Um dos grandes desafios desse processo é a melhoria da eficiência dos transportes coletivos. Aplicações em Cidades Inteligentes e Sistema de Informação ao Usuário (SIU) são cada vez mais utilizadas para otimização desses serviços de transporte. Este artigo apresenta o Busão, um SIU móvel, que visa apoiar os usuários de ônibus, fornecendo informações em tempo real sobre os ônibus disponíveis na cidade, através de técnicas de geoprocessamento baseadas na localização dos usuários, pontos de interesse e rotas dos ônibus.
Um Estudo sobre a Influência da Sistematização da Construção de Modelos de Casos de Uso na Contagem dos Pontos de Casos de Uso

Este artigo apresenta um estudo sobre a influência exercida na contagem dos Pontos de Casos de Uso, quando esta é realizada com base em modelos construídos com uma maior sistemática e padronização. Essa sistemática na construção de Modelos de Casos de Uso é obtida com a aplicação das técnicas de leitura GUCCRA – Guidelines for Use Case Construction and Requirements document Analysis. Esse estudo foi realizado com base em Modelos de Casos de Uso elaborados durante um experimento cujo objetivo foi avaliar essas técnicas de leitura em relação a uma abordagem Ad-Hoc de construção. As análises realizadas com os Pontos de Casos de Uso computados para os modelos gerados com as técnicas de leitura mostram que esses valores são mais próximos do valor correspondente a um Modelo Oráculo do que aqueles decorrentes dos modelos gerados pela abordagem Ad-Hoc. Assim, a elaboração de casos de uso mais padronizados e menos dependentes da subjetividade do projetista, como mostraram os resultados do experimento, podem melhorar a qualidade dos Pontos de Casos de Uso computados para os modelos.
STUDY OF Cd (II) AND Cr (VI) BIOSORPTION BY MESOCARPS OF ORANGE AND SOUR ORANGE FROM AQUEOUS SOLUTIONS

The objectives of this study were to investigate of cadmium and chromium adsorption from aqueous solutions by using orange (Citrus sinensis var Tampson) and sour orange (Citrus aurantium) mesocarp. The chemometric approach was applied for the optimization of removal percent of Cd and Cr. To optimize Cd and Cr removal percent, the effect of four experimental parameters on removal percent was investigated by means of multivariate analysis. The considered factors were Cd and Cr concentrations, adsorbent concentration, pH and contact time. The experiments were performed according to a Box-Behenken design (BBD). Then obtained removal percent were fitted to a polynomial model. The regression models were characterized by both descriptive and predictive ability (R≥0.89, RCV≥0.80). The models revealed that the main effects and quadratic order of four factors were significant on adsorption of Cd. Two-factor interactions with different orders and third order term of some factors had also significant effect on the adsorption of Cr. Validity of the method used in the present study was confirmed as good agreements between the predicted and experimentally was observed in the optimized conditions. The results showed that the maximum removal efficiency by both mesocarps was the same and about 100 % for heavy metals. The results of FT-IR spectra showed that the most functional groups in two adsorbents are: OH (hydroxyl), C=O (carboxyl) and carboxylate groups. Therefore, orange and sour orange mesocarp have a good ability to remove heavy metal from the aquatic environment.
Dating the Ladies

The cemetery in Nižná Myšľa is one of the most important funerary sites in Early Bronze Age Central Europe. Many years of excavations led to the discovery of nearly 800 graves associated with the Otomani-Füzesabony culture. The presented paper is an attempt to reconstruct the spatial development of the cemetery, based on statistical analyses of grave goods and using the latest findings concerning the absolute chronology of selected categories of finds. A significant role in the analyses was played by female burials, in which numerous objects were discovered, which were evidence of the relatively high status of women in the local community. This provided the authors with a basis for discussion with regard to the dominant male-oriented narratives concerning the communities of fortified settlements.
Deep Learning for Massive MIMO: Channel Completion for TDD Downlink

In a realistic fifth generation (5G) massive multiple-input multiple-output (MIMO) system, hardware constraints often pose challenges towards network design that are not sufficiently considered in the literature. In this work, we consider a time division duplex (TDD) network where user equipments (UEs) are equipped with N> 1 antennas for receiving in the downlink (DL) but only with a single antenna for transmitting in the uplink (UL). Thus it is not possible to learn the complete downlink channel in a single timeslot from the uplink utilizing channel reciprocity. In this paper, we propose a novel solution based on deep learning with auxiliary input of the estimated single antenna channel in the uplink to accomplish the downlink channel completion for full rank transmission from the base station (BS). We use synthetic data for deep learning training and testing provided by the stochastic quasi-deterministic radio channel generator (QuaDRiGa). Evaluation results show that our work outperforms existing deep learning based algorithms and can provide highly effective recovered channels even with complex channel data and low compression ratio.
Sequentially Delineation of Rooftops with Holes from VHR Aerial Images Using a Convolutional Recurrent Neural Network

Semantic and instance segmentation methods are commonly used to build extraction from high-resolution images. The semantic segmentation method involves assigning a class label to each pixel in the image, thus ignoring the geometry of the building rooftop, which results in irregular shapes of the rooftop edges. As for instance segmentation, there is a strong assumption within this method that there exists only one outline polygon along the rooftop boundary. In this paper, we present a novel method to sequentially delineate exterior and interior contours of rooftops with holes from VHR aerial images, where most of the buildings have holes, by integrating semantic segmentation and polygon delineation. Specifically, semantic segmentation from the Mask R-CNN is used as a prior for hole detection. Then, the holes are used as objects for generating the internal contours of the rooftop. The external and internal contours of the rooftop are inferred separately using a convolutional recurrent neural network. Experimental results showed that the proposed method can effectively delineate the rooftops with both one and multiple polygons and outperform state-of-the-art methods in terms of the visual results and six statistical indicators, including IoU, OA, F1, BoundF, RE and Hd.
Amino acid substitutions in core and HBsAg regions of hepatitis B virus in patients with monoinfection and HBV/HIV-coinfection in the Republic of Guinea

The aim of this study was to characterize the genetic variants of HBV currently circulating in the Republic of Guinea, based on the nucleotide sequences of the complete virus genome, and to analyze clinically significant mutations in the Core and HBsAg regions during HBV monoinfection and HBV/HIV coinfection.Materials and methods. The study material was represented by 2616 blood serum samples collected from residents of the Republic of Guinea. The subjects were examined for the presence of HBV markers with a qualitative detection of HBsAg, HBs IgG, and HBCore IgG. HBV complete genome nucleotide sequences were obtained for 298 samples including HIV/HBV coinfected patients. Amplification and subsequent sequencing of HBV were performed using nested PCR with pair’s overlapping primers jointly flanking the complete HBV genome (S, P, C, X genes). Results. HBV serological markers were detected in 80.77% samples, while HBsAg was detected in 16.01% of the examined group. HBV DNA we detected in 22.36%. The prevalence of HBsAg-negative HBV in patients with HIV RNA is 45.16%, which is significantly higher than 6.07% found in the group without HIV infection. Phylogenetic analysis of HBV in the examined samples showed that HBV genotype E (75.5%) predominates in the group compared to HBV genotype D1 (9.39%), D2 (4.02%), D3 (6.37%), and A2 (4.7%). In the tested group, the variability of amino acids among the HBV samples was higher in the PreCore/Core region than in the PreS1/PreS2/S region. SHB mutations were detected in 83,89%, Core mutations in 94.29%, PreCore amino acid substitutions in 16.77% of the patients, respectively.The results obtained in this work demonstrate a high prevalence of HBV in the region and indicate the need for further largescale studies of HBV mutations in order to improve strategies for disease control and prevention in the Republic of Guinea.
Application of ionic liquids in the concentration of cancer biomarkers

Prostate cancer (CaP) is the third most common cancer-related cause of death in men. Currently, there are no effective therapeutic options for the treatment of advanced prostate cancer and its early detection is pivotal and can increase the curative successful rate. The quantification of prostate specific antigen (PSA) levels in serum remains the most commonly used screening approach. Nevertheless, most of the PSA assays currently applied present several drawbacks, namely a time-consuming sample processing, the identification and characterization of specific antibodies and the need of highly trained technical operators. Therefore, in order to develop an efficient method to extract and concentrate PSA from human fluids and also to overcome the limitations of traditional analytical equipment, in this work, aqueous biphasic systems (ABS) composed of ionic liquids (ILs) were employed as an extraction and concentration liquid-liquid technique. Since the commercially available cancer biomarkers are highly cost products, bovine serum albumin (BSA) was selected as a model protein to infer on the best ABS and their further application on the extraction/concentration of PSA. In this work, two types of ABS were studied: ILs + organic salts and ILs + polymers. First, ABS constituted by a biodegradable organic salt (K3C6H5O7) and a new type of ILs composed of anions with buffer capacity (Good’s buffers) combined with the tetrabutylammonium ([N4444] + ) and tetrabutylphosphonium ([P4444] + ) cations were studied. ABS formed by polypropylene glycol with a molecular weight of 400 g·mol -1 (PPG4 00) and several cholinium-based ILs, including the Good’s buffers anions, were also evaluated The selected ILs allowed the study of the effect of the anion and cation nature on the phase diagrams behaviour, and thus on their ability to form two-phase systems, as well as the investigation on their potential to extract and concentrate BSA (and thus PSA) from aqueous solutions. According to the obtained results, the complete extraction of BSA was achieved in a single step in various systems. Amongst the several ABS evaluated, those composed of K3C6H5O7 + [N4444][Tricine] and PPG 400 + [Ch][Tricine] were considered the most effective for the extraction (allowing complete extractions). However, ABS composed of polymers did not allow to achieve the concentrations factors initially expected and, therefore, ABS constituted by ILs and K3C6H5O7 are the best alternative and proved to be a promising concentration and extraction technique that may, in the near future, be implemented previously to the clinical analysis of PSA. Finally, in order to support this statement, the ABS formed by K3C6H5O7 and [N4444][Tricine] was used in the extraction of PSA and where it was confirmed the complete extraction of the cancer biomarker for the IL-rich phase.
Gradient Microstructure Induced by Surface Mechanical Attrition Treatment in Grade 2 Titanium Studied Using Positron Annihilation Spectroscopy and Complementary Methods

Microstructural changes in grade 2 titanium generated by surface mechanical attrition treatment (SMAT) were studied using positron annihilation lifetime spectroscopy and complementary methods. A significant increase in the mean positron lifetime indicated many lattice defects introduced by SMAT. Two positron lifetime components were resolved in the positron lifetime spectra measured. The longer lifetime revealed the presence of vacancy clusters containing about 3 or 4 vacancies, while the shorter one was attributed to the annihilation of positrons trapped at dislocations. The changes of the positron lifetime indicated a decreasing dislocation density and the presence of a deeper layer with a higher concentration of vacancy clusters at the distance from the treated surface for which the microhardness approached the value for the strain-free matrix. Electrochemical impedance spectroscopy showed the positive effect of SMAT on the corrosion resistance of the titanium studied in a saline environment also after removal of the original oxide layer that was formed during the SMAT.
New N-difluoromethylindoles: features of N-difluoromethylation of indoles with electron-donor or electron-withdrawing substituents

The study of the difluoromethylation of various indole derivatives containing both electron-donating and electron-withdrawing groups was carried out. N-Difluoromethyl derivatives of indole with methoxy, methyl, nitro, cyano, amino groups and bromine atom were isolated and fully characterized.