Simple implementation of complex functionals: scaled selfconsistency

We explore and compare three approximate schemes allowing simple implementation of complex density functionals by making use of selfconsistent implementation of simpler functionals: (i) post-LDA evaluation of complex functionals at the LDA densities (or those of other simple functionals); (ii) application of a global scaling factor to the potential of the simple functional; and (iii) application of a local scaling factor to that potential. Option (i) is a common choice in density-functional calculations. Option (ii) was recently proposed by Cafiero and Gonzalez. We here put their proposal on a more rigorous basis, by deriving it, and explaining why it works, directly from the theorems of density-functional theory. Option (iii) is proposed here for the first time. We provide detailed comparisons of the three approaches among each other and with fully selfconsistent implementations for Hartree, local-density, generalized-gradient, self-interaction corrected, and meta-generalized-gradient approximations, for atoms, ions, quantum wells and model Hamiltonians. Scaled approaches turn out to be, on average, better than post-approaches, and unlike these also provide corrections to eigenvalues and orbitals. Scaled selfconsistency thus opens the possibility of efficient and reliable implementation of density functionals of hitherto unprecedented complexity.Comment: 12 pages, 1 figur

Cytotoxicity, antibacterial and physicochemical properties of a new epoxy resin-based endodontic sealer containing calcium hydroxide

This study evaluated the cytotoxicity, antibacterial and physicochemical properties of a new epoxy resin-based endodontic sealer containing calcium-hydroxide Sealer Plus. AH Plus was used as a reference for comparison. Cytotoxicity evaluation was performed according to ISO-10993-5 specifications using MTT assay to check the 3T3 cells viability at 1- to 4-week periods. Antibacterial activity was evaluated using a direct contact test against Enterococcus faecalis. Radiopacity, solubility and flow evaluations were performed according to ISO-6876/2012 specifications. Setting time was assessed following the ANSI/ADA-standard-n.57. The pH level was measured at 3,24,48,72, and 168 hours. Data were statistically analyzed using t-test. The signi?cance level adopted was P0.05). Direct contact results revealed that both freshly prepared sealers has antibacterial effects against Enterococcus faecalis. However, after 7 days both sealers had lost much of their antibacterial effects. Although AH Plus presented higher radiopacity and flow than Sealer Plus (P0.05). AH Plus showed a higher setting time when compared to Sealer Plus (P<0.05). AH Plus and Sealer Plus showed a neutral pH during all tested periods (P<0.05). It can be concluded that Sealer Plus showed suitable properties to be used as an endodontic sealer, comparable with those obtained by AH Plus

3D printed functional cookies fortified with Arthrospira platensis: Evaluation of its antioxidant potential and physical-chemical characterization

In the last few decades, consumers' growing attention to the close relationship between health and nutrition is emerging as a new trend, mostly regarding the incorporation of natural ingredients into food. Among those ingredients, microalgae are considered as innovative and promising compounds, rich in valuable nutrients and bioactive molecules. In the present work, 3D printed cookies were fortified with the microalga Arthrospira platensis aiming at developing a new functional food with antioxidant properties. A. platensis antioxidants were recovered using ultrasound-assisted extraction in hydroalcoholic solutions. Ethanol/water and biomass/solvent ratios were optimised through a Design of Experiments (DOE) approach, using the antioxidant activity (ORAC and ABTS) and total phenolic content (TPC) as response variables. The highest ORAC, ABTS and TPC values were observed in the extract obtained with 0% ethanol and 2.0% biomass; thus, this extract was chosen to be incorporated into a printable cookie dough. Three different incorporation approaches were followed: (1) dried biomass, (2) freeze-dried antioxidant extract and (3) antioxidant extract encapsulated into alginate microbeads to enhance the stability to heat, light, and oxygen during baking and further storage. All dough formulations presented shape fidelity with the 3D model. The cookies had aw values low enough to be microbiologically stable, and the texture remained constant after 30 days of storage. Moreover, the extract encapsulation promoted an improvement in the ORAC value and colour stability when compared to all other formulations, revealing the potential of A. platensis for the development of a functional 3D food-ink.This work was funded by the European Union INTERREG Atlantic Area Programme and the European Regional Development Fund (ERDF) through the project “Enhance Microalgae: High added-value industrial opportunities for microalgae in the Atlantic Area” (Ref. EAPA_338/2016).info:eu-repo/semantics/publishedVersio

A Multimethod Assessment of a New Customized Heat-Treated Nickel–Titanium Rotary File System

Funding Information: Funding was provided by CENIMAT/i3N through national funds obtained through the FCT-Fundação para a Ciência e a Tecnologia, I.P., within the scope of Multiannual Financing of R&D Units, reference UIDB/50025/2020-2023, and is acknowledged by F.M.B.F. Fernanda Carvalho is acknowledged for running the DSC tests of the files. This study was also partly funded by the Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ), reference E-26/201.249/2021 and by the Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), reference 403655/2021-8. Publisher Copyright: © 2022 by the authors.This study aimed to compare three endodontic rotary systems. The new Genius Proflex (25/0.04), Vortex Blue (25/0.04), and TruNatomy (26/0.04v) instruments (n = 41 per group) were analyzed regarding design, metallurgy, and mechanical performance, while shaping ability (untouched canal walls, volume of removed dentin and hard tissue debris) was tested in 36 anatomically matched root canals of mandibular molars. The results were compared using one-way ANOVA, post hoc Tukey, and Kruskal–Wallis tests, with a significance level set at 5%. All instruments showed symmetrical cross-sections, with asymmetrical blades, no radial lands, no major defects, and almost equiatomic nickel–titanium ratios. Differences were noted in the number of blades, helical angles, cross-sectional design, and tip geometry. The Genius Proflex and the TruNatomy instruments had the highest and lowest R-phase start and finish temperatures, as well as the highest and lowest time and cycles to fracture (p 0.05). No differences among tested systems were observed regarding the maximum torque, angle of rotation prior to fracture, and shaping ability (p > 0.05). The instruments showed similarities and differences in their design, metallurgy, and mechanical properties. However, their shaping ability was similar, without any clinically significant errors. Understanding these characteristics may help clinicians to make decisions regarding which instrument to choose for a particular clinical situation.publishersversionpublishe

PRÁTICAS DE DISCLOSURE VOLUNTÁRIO DE INFORMAÇÕES ESTRATÉGICAS E DE ÍNDICES FINANCEIROS DE EMPRESAS DO NORDESTE BRASILEIRO: UMA ANÁLISE A PARTIR DO MODELO DE MURCIA / Practices of voluntary disclosure on the strategic information and financial indexes of t

Esta pesquisa teve como objetivo investigar o nível de disclosure voluntário referente à divulgação das informações estratégicas e dos índices financeiros de empresas situadas no Nordeste do Brasil com ações negociadas na BM&FBOVESPA nos níveis de Novo Mercado (NM), Nível 1 (N1) e Nível (N2). A pesquisa foi efetuada a partir das Demonstrações Contábeis do exercício de 2013, baseando-se na métrica do Modelo de Murcia (2009), a qual identifica quais práticas de disclosure voluntário são efetuadas por empresas no Brasil. Os resultados indicam que as empresas estudadas apresentam um baixo índice de disclosure voluntário, as informações internas são mais divulgadas do que as externas, e não há relação entre disclosure voluntário com níveis diferenciados, porte e retorno sobre o investimento. Palavras-chave: Disclosure voluntário. BM&FBOVESPA. Modelo de Murcia. Nordeste brasileiro

Busca de inibidores da enzima glicossomal gliceraldeído 3-fosfato desidrogenase de Trypanosoma cruzi

The inhibitory activity of crude extracts of Meliaceae and Rutaceae plants on glycosomal glyceraldehyde-3-phosphate dehydrogenase (gGAPDH) enzyme from Trypanosoma cruzi was evaluated at 100 &#956;g/mL. Forty-six extracts were tested and fifteen of them showed significant inhibitory activity (IA % > 50). The majority of the assayed extracts of Meliaceae plants (Cedrela fissilis, Cipadessa fruticosa and Trichilia ramalhoi) showed high ability to inhibit the enzymatic activity. The fractionation of the hexane extract from branches of C. fruticosa led to the isolation of three flavonoids: flavone, 7-methoxyflavone and 3',4',5',5,7-pentamethoxyflavone. The two last compounds showed high ability to inhibit the gGAPDH activity. Therefore, the assayed Meliaceae species could be considered as a promising source of lead compounds against Chagas' disease.Nesse trabalho foi avaliada a atividade inibitória sobre a enzima glicossomal gliceraldeído-3-fosfato desidrogenase de T. cruzi (gGAPDH) de extratos vegetais oriundos de plantas das famílias Meliaceae e Rutaceae, na concentração de 100 &#956;g/mL. Foram testados 46 extratos, dos quais 15 apresentaram atividade inibitória significativa (% AI > 50). A maioria dos extratos de plantas da família Meliaceae (Cedrela fissilis, Cipadessa fruticosa e Trichilia ramalhoi) apresentou grande potencial em inibir a atividade enzimática. O fracionamento do extrato hexânico dos galhos de C. fruticosa permitiu o isolamento de três flavonóides: flavona, 7-metoxiflavona e 3',4',5',5,7-pentametoxiflavona. Os dois últimos foram ativos na inibição da atividade de gGAPDH. Desta forma, as três espécies de Meliaceae testadas podem ser consideradas promissoras na busca de compostos protótipos para o controle da doença de Chagas.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Ensino Superior (CAPES)FINEP - Financiadora de Estudos e Projeto

Short communication: Genetic analysis of lactation curves in buffaloes, using Wood’s model

Aim of study: To estimate the heritability and genetic correlations for lactation curve traits in buffaloes.Area of study: The buffalo cows were raised on properties located in the states of São Paulo, Ceará and Rio Grande do Norte, Brazil.Material and methods: The individual parameters of Wood’s model ( , , and ) were obtained using a non-linear mixed model. Peak yield (PY), peak time (PT) and lactation persistency (LP) were also calculated. These individual parameters were employed in multi-trait analysis with the milk yield (MY) using Bayesian inference.Main results: The heritability estimates were of low to moderate magnitudes, with values ranging from 0.156 ( ) to 0.299 (PY). The estimates for genetic correlation between the Wood’s parameters and MY were of low to high magnitude and ranged from -0.533 (  and MY) to 0.983 (PY and MY).Research highlights: The heritability estimates obtained indicate that the traits studied can be used in animal breeding programs