High frequency of multidrug-resistant Escherichia coli from cattle in the Cerrado and Pantanal biomes of Brazil.

The indiscriminate use of antimicrobials has led to the emergence of resistant bacteria, especially pathogenic strains of Escherichia coli, which are associated with diseases in animals and humans. The aim of the present study was to characterize E. coli isolates in calves with regards to the presence of virulence genes and investigate the resistance of the isolates to different antimicrobials. Between 2021 and 2023, 456 fecal samples were collected from calves in the Pantanal and Cerrado biomes of the state of Mato Grosso do Sul, Brazil. All samples were subjected to microbiological analysis and disc diffusion antibiogram testing. The polymerase chain reaction method was used to detect virulence genes. Bacterial growth was found in 451 of the 456 samples and biochemically identified as Escherichia coli. All 451 isolates (100 %) exhibited some phenotypic resistance to antimicrobials and 67.62 % exhibited multidrug resistance. The frequency of multidrug-resistant isolates in the Cerrado biome was significantly higher than that in the Pantanal biome (p = 0.0001). In the Cerrado, the most common pathotype was Shiga toxin-producing Escherichia coli (STEC) (28 %), followed by toxigenic Escherichia coli (ETEC) (11 %), enterohemorrhagic Escherichia coli (EHEC) (8 %) and enteropathogenic Escherichia coli (EPEC) (2 %). In most cases, the concomitant occurrence of pathotypes was more common, the most frequent of which were ETEC + STEC (33 %), ETEC + EHEC (15 %) and ETEC + EPEC (3 %). The STEC pathotype (30 %) was also found more frequently in the Pantanal, followed by EHEC (12 %), ETEC (9 %) and EPEC (6 %). The STEC pathotype had a significantly higher frequency of multidrug resistance (p = 0.0486) compared to the other pathotypes identified. The frequency of resistance was lower in strains from the Pantanal biome compared to those from the Cerrado biome. Although some factors are discussed in this paper, it is necessary to clarify the reasons for this difference and the possible impacts of these findings on both animal and human health in the region.

Sugarcane productivity and economic viability in response to planting density.

Planting with higher density in sugarcane is one of the practices used to overcome low productivity. However, this planting material is equivalent to 25% of the total cost of production, being one of the main expenses for cultivation. In this sense, the present work aims to evaluate the productivity and economic viability of sugarcane as a function of planting density. The experiment was carried out at Usina Monte Alegre in the municipality of Mamanguape, Paraíba, Brazil, from March 2021 to January 2022 with the variety RB92579. Seven planting density were studied: T1: 7 gems m-1, T2: 10 gems m-1, T3: 12 gems m-1, T4: 11 gems m-1, T5: 15 gems m-1, T6: 17 gems m-1, T7: 24 gems m-1, in randomized blocks with four replications. Growth, productivity and economic viability were evaluated. The highest productivity of cane and sugar, 77.69 ton ha-1 and 10.390 ton ha-1, respectively, was with planting density of 17 and 24 gems-1. While the minimum productivity of cane (61.313 ton ha-1) and sugar (7.924 ton ha-1) was recorded at sowing density of 7 and 11 gems-1. However, cultivation density with 7 and 10 gems m-1 were the ones that provided the highest profitability around 50%, followed by density of 12, 15 and 17 gems m-1 with an average of 45% profit and 11 and 24 gems m-1 with the lowest proportion of profit on average 38%. The cultivation with 17 gems m-1 of cane provides in cane-plant, variety RB92579, greater productivity with a profit rate of 45%, being the most suitable.

Phytochemical analysis, toxicity and evaluation of antioxidant and antimicrobial activities of leaves of Dipteryx alata Vogel.

In this study, our objective was to conduct a comprehensive phytochemical analysis, determine toxicity levels, and assess the antioxidant and antimicrobial properties of extracts derived from the leaves of Dipteryx alata Vogel, a native species of the Brazilian cerrado flora. Three distinct extracts were prepared utilizing assisted ultrasound and the Soxhlet apparatus, namely, Ultrasound Crude Extract (UCE), Soxhlet Crude Extract (SCE), and the Soxhlet Ethanol Extract (SEE). The phytochemical analysis revealed the presence of flavonoids, tannins, phytosterols, and saponins in all extracts. Additionally, alkaloids were specifically identified in the SCE and SEE extracts. In the analysis using LC-DAD, the compounds gallic acid, rutin, quercetin, luteolin and kampefrol were determined in higher concentrations in the SCE, followed by the SEE and UCE, respectively. The GC-MS analysis revealed the presence of campesterol, stigmasterol and ß-sitosterol in all extracts, with UCE and SCE showing a higher concentration of ß-sitosterol. SCE showed the highest concentration of all identified compounds. In the analysis of antioxidant activity by DPPH• and ABTS•+, SEE showed greater efficiency (IC50 = 2.98 ± 2.92 and 6.57 ± 0.89 µg/mL, respectively). In the toxicity test with Allium cepa, all extracts stimulated root growth at 50 g/mL; UCE and SEE stimulated root growth at 250 g/mL; and SEE inhibited root growth at 750 g/mL. In the Artemia salina toxicity, all extracts were non-toxic. Antibacterial activity was identified in the microorganisms S. aureus and S. mutans; however, the extracts did not show antifungal action against the strain of C. albicans. The extracts of D. alata have therapeutic potential for applicability in dentistry.

Production of mycelial biomass, proteases and protease inhibitors by Ganoderma lucidum under different submerged fermentation conditions.

Ganoderma lucidum is a medicinal mushroom widely recognized as a source of biomolecules with pharmacological properties, however, little is known about the factors that influence the synthesis of bioactive proteins by this fungus when cultivated under submerged fermentation. The objective of this work was to evaluate the production of mycelial biomass and intracellular proteases and protease inhibitors by G. lucidum cultivated under different submerged fermentation conditions. The cultivation was carried out in a medium composed of glucose (10 or 20 g.L-1), soy peptone (2.5 or 5 g.L-1) and yeast extract (5 g.L-1), with incubation under agitation (120 rpm) and non-agitation, totaling 8 experimental conditions. Biomass production was determined from the dry weight, while glucose consumption was estimated by quantification of reducing sugars. The proteins were extracted in NaCl (0.15 M), and the protein extracts were submitted to protein quantification by the Bradford method, total proteolytic activity using azocasein, caseinolytic and fibrinolytic activity in Petri dishes, activity of serine (trypsin and chymotrypsin) and cysteine (papain) protease inhibitors. Cultivation in agitated condition showed higher biomass production with a maximum value of 7 g.L-1, in addition to higher activities of trypsin, chymotrypsin and papain inhibitors, with 154 IU.mg-1, 153 IU.mg-1 e 343 IU.mg-1 of protein, respectively. The non-agitated condition showed a greater potential for obtaining proteins, total proteases, caseinolytic and fibrinolytic enzymes, with maximum values of 433 mg.g-1 of extract, 71 U.mL-1 of extract, 63.62 mm2 and 50.27 mm2, respectively. Thus, a medium composed of soy peptone, yest extract and glucose in a 1:2:4 proportion is recommended, under agitation to produce protease inhibitors, and the non-agitated condition when the target is, mainly caseinolytic and fibrinolytic enzymes.

Extraction and characterization of collagen from the skin of Amazonian freshwater fish pirarucu.

The need to fully exploit fishing resources due to increasing production and consequent waste generation requires research to promote the sustainability of the fishing industry. Fish waste from the industry is responsible for relevant environmental contamination. However, these raw materials contain high amounts of collagen and other biomolecules, being attractive due to their industrial and biotechnological applicability. Thus, to reduce the waste from pirarucu (Arapaima gigas) processing, this study aimed to obtain collagen from pirarucu skin tissue. The extraction process used 0.05 M sodium hydroxide, 10% butyl alcohol, and 0.5 M acetic acid, with extraction temperature of 20°C. The obtained yield was 27.8%, and through sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE), it was determined that the collagen obtained was type I. This study showed that collagen solubility was highest at pH 3 and the lowest solubility was at concentrations of 3% sodium chloride. The denaturation temperature of collagen was 38.1°C, and its intact molecular structure was observed using the Fourier transform infrared spectrophotometry technique with an absorption radius of 1. The results showed that it was possible to obtain collagen from pirarucu skin at 20°C, which has the typical characteristics of commercial type I collagen. In conclusion, the procedures used may be considered to be an interesting alternative for collagen extraction, a new product obtained from the processing of fish waste.

Length-weight relationships of fish from sandy beaches / Relação peso-comprimento de 16 espécies de peixes que ocorrem perto de praias arenosas ao longo da bacia do baixo rio Negro na Amazônia brasileira

This study estimated the length–weight relationships of 16 fish species occurring close to the shores of sandy beaches along the lower Negro River basin, Brazilian Amazon. The specimens were captured for one day each month, in October to November 2016, early in the morning and early evening, using trawl net (20 m length and 3.5 m height, 5 mm mesh between opposite knots). Measurements were taken for standard length (SL – 0.1 cm precision) and total weight (TW – 0.01 g precision). The parameters a and b of the equation WT = a.LTb were estimated. The a values ranged from 0.0018 to 0.0226 and b values ranged from 2.5271 to 3.3244. This study also provides new data on of maximum lengths for six species, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa and Trachydoras microstomus, and new reports of the LWRs parameters of 15 fish species.

Este estudo estimou as relações comprimento-peso de 16 espécies de peixes que ocorrem às margens de praias arenosas ao longo da bacia do baixo Rio Negro, Amazônia brasileira. As espécies foram capturadas durante um dia de cada mês, de outubro a novembro de 2016, no início da manhã e no início da noite, usando rede de cerco (20 m de comprimento e 3,5 m de altura, 5 malha mm entre nós opostos). As medidas foram feitas para comprimento padrão (SL - precisão de 0,1 cm) e peso total (TW - precisão de 0,01 g). Os parâmetros a e b da equação WT = a.LTb foram estimados. Os valores de a variaram de 0,0018 a 0,0226 e os valores de b variaram de 2,5271 a 3,3244. Este estudo também fornece novos dados sobre comprimentos máximos para seis espécies, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa e Trachydoras microstomus, e novos reportes dos parâmetros da LWRs de 15 espécies de peixes.

Length-weight relationships of fish from sandy beaches

Abstract This study estimated the lengthweight relationships of 16 fish species occurring close to the shores of sandy beaches along the lower Negro River basin, Brazilian Amazon. The specimens were captured for one day each month, in October to November 2016, early in the morning and early evening, using trawl net (20 m taken for standard length (SL 0.1 cm precision) and total weight (TW 0.01 g precision). The parameters a and b of the equation WT = a.LTb were estimated. The a values ranged from 0.0018 to 0.0226 and b values ranged from 2.5271 to 3.3244. This study also provides new data on of maximum lengths for six species, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa and Trachydoras microstomus, and new reports of the LWRs parameters of 15 fish species.

Resumo Este estudo estimou as relações comprimento-peso de 16 espécies de peixes que ocorrem às margens de praias arenosas ao longo da bacia do baixo Rio Negro, Amazônia brasileira. As espécies foram capturadas durante um dia de cada mês, de outubro a novembro de 2016, no início da manhã e no início da noite, usando rede de cerco (20 m de comprimento e 3,5 m de altura, 5 malha mm entre nós opostos). As medidas foram feitas para comprimento padrão (SL - precisão de 0,1 cm) e peso total (TW - precisão de 0,01 g). Os parâmetros a e b da equação WT = a.LTb foram estimados. Os valores de a variaram de 0,0018 a 0,0226 e os valores de b variaram de 2,5271 a 3,3244. Este estudo também fornece novos dados sobre comprimentos máximos para seis espécies, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa e Trachydoras microstomus, e novos reportes dos parâmetros da LWRs de 15 espécies de peixes.

Extraction and characterization of collagen from the skin of Amazonian freshwater fish pirarucu

The need to fully exploit fishing resources due to increasing production and consequent waste generation requires research to promote the sustainability of the fishing industry. Fish waste from the industry is responsible for relevant environmental contamination. However, these raw materials contain high amounts of collagen and other biomolecules, being attractive due to their industrial and biotechnological applicability. Thus, to reduce the waste from pirarucu (Arapaima gigas) processing, this study aimed to obtain collagen from pirarucu skin tissue. The extraction process used 0.05 M sodium hydroxide, 10% butyl alcohol, and 0.5 M acetic acid, with extraction temperature of 20°C. The obtained yield was 27.8%, and through sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE), it was determined that the collagen obtained was type I. This study showed that collagen solubility was highest at pH 3 and the lowest solubility was at concentrations of 3% sodium chloride. The denaturation temperature of collagen was 38.1°C, and its intact molecular structure was observed using the Fourier transform infrared spectrophotometry technique with an absorption radius of 1. The results showed that it was possible to obtain collagen from pirarucu skin at 20°C, which has the typical characteristics of commercial type I collagen. In conclusion, the procedures used may be considered to be an interesting alternative for collagen extraction, a new product obtained from the processing of fish waste.

Length-weight relationships of fish from sandy beaches / Relação peso-comprimento de 16 espécies de peixes que ocorrem perto de praias arenosas ao longo da bacia do baixo rio Negro na Amazônia brasileira

Abstract This study estimated the length-weight relationships of 16 fish species occurring close to the shores of sandy beaches along the lower Negro River basin, Brazilian Amazon. The specimens were captured for one day each month, in October to November 2016, early in the morning and early evening, using trawl net (20 m taken for standard length (SL - 0.1 cm precision) and total weight (TW - 0.01 g precision). The parameters a and b of the equation WT = a.LTb were estimated. The a values ranged from 0.0018 to 0.0226 and b values ranged from 2.5271 to 3.3244. This study also provides new data on of maximum lengths for six species, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa and Trachydoras microstomus, and new reports of the LWRs parameters of 15 fish species.

Resumo Este estudo estimou as relações comprimento-peso de 16 espécies de peixes que ocorrem às margens de praias arenosas ao longo da bacia do baixo Rio Negro, Amazônia brasileira. As espécies foram capturadas durante um dia de cada mês, de outubro a novembro de 2016, no início da manhã e no início da noite, usando rede de cerco (20 m de comprimento e 3,5 m de altura, 5 malha mm entre nós opostos). As medidas foram feitas para comprimento padrão (SL - precisão de 0,1 cm) e peso total (TW - precisão de 0,01 g). Os parâmetros a e b da equação WT = a.LTb foram estimados. Os valores de a variaram de 0,0018 a 0,0226 e os valores de b variaram de 2,5271 a 3,3244. Este estudo também fornece novos dados sobre comprimentos máximos para seis espécies, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa e Trachydoras microstomus, e novos reportes dos parâmetros da LWRs de 15 espécies de peixes.

A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification.

Exploring Heusler based materials for different practical applications has drawn more and more attention. In this work, the structural, electronic, magnetic, and mechanical properties of NaTMGe (TM = all 3d transition metals) half-Heusler compounds have been systematically investigated using first-principles calculations. The TM modification plays a determinant role in the fundamental properties. Except NaNiGe and NaCuGe, the studied materials exhibit good dynamical stability. Calculations reveal the non-magnetic semiconductor of NaScGe with a direct energy gap of 1.21 eV. Prospective spintronic applications of NaVGe and NaCrGe-NaMnGe are also suggested by their magnetic semiconductor and half-metallic behavior, respectively, where their magnetic properties follow the Slater-Pauling rule. Nevertheless, the remaining materials are either magnetic or non-magnetic metallic. For the magnetic systems, the magnetism is induced mainly by the TM constituents with either spin-up (V, Cr, Mn, and Fe) or spin-down (Co) 3d states. Calculated elastic constants indicate that all compounds are mechanically stable. Furthermore, they exhibit significant elastic anisotropy, where NaScGe and NaZnGe are the least and most anisotropic materials, respectively. Also, modifying the TM elements influences the materials' ductile and brittle behaviors. Our work unravels clearly the effects of TM modification on the fundamental properties of NaTMGe compounds. NaTMGe materials show excellent versatility with promising properties for optoelectronic and spintronic applications.

The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules.

Dispersion interactions are one of the components of van der Waals (vdW) forces that play a key role in the understanding of intermolecular interactions in many physical, chemical, and biological processes. The theory of dispersion forces was developed by London in the early years of quantum mechanics. However, it was only in the 1960s that it was recognized that for molecules lacking an inversion center, such as chiral and helical molecules, there are chirality-sensitive corrections to the dispersion forces proportional to the rotatory power known from the theory of circular dichroism and with the same distance scaling law R-6 as the London energy. The discovery of the chirality-induced spin selectivity effect in recent years has led to an additional twist in the study of chiral molecular systems, showing a close relation between spin and molecular geometry. Motivated by it, we propose in this investigation to describe the mutual induction of charge and spin-density fluctuations in a pair A-B of chiral molecules by a simple physical model. The model assumes that the same fluctuating electric fields responsible for vdW forces can induce a magnetic response via a Rashba-like term so that a spin-orbit field acting on molecule B is generated by the electric field arising from charge density fluctuations in molecule A (and vice versa). Within a second-order perturbative approach, these contributions manifest as an effective intermolecular exchange interaction. Although expected to be weaker than the standard London forces, these interactions display the same R-6 distance scaling.

Ferromagnetic half-metallicity of the cubic NaMgO3 perovskite: from bulk to (001) surfaces.

Exploration of new half-metallic materials for spintronic applications has drawn great attention from researchers. In this work, we investigate the structural, electronic, and magnetic properties of the NaMgO3 perovskite in the bulk and (001) surface conformations. The results show the half-metallic nature of bulk NaMgO3 generated by insulator spin-up channels with a large band gap of 6.08 eV and metallic spin-down channels. A total magnetic moment of 3 (µB) is obtained, which is produced mainly by O atoms with a local magnetic moment of 0.94 (µB). Once the bulk is cleaved along the (001) direction, atomic relaxation takes place to reach an equilibrium, where all constituent atoms exhibit an inward movement. Interestingly, the half-metallicity is retained from the bulk to the (001) surface conformation. The effects of slab termination and thickness on the surface energy, stability, band edges, spin-up energy gaps, and magnetic anisotropy will be also analyzed in detail. The results presented herein introduce the NaMgO3 perovskite as a promising half-metallic material to generate spin current in spintronic devices.

A study of the effects of the polarity of the solvents acetone and cyclohexane on the luminescent properties of tryptophan.

The luminescent properties of tryptophan in solvents less polar than water, such as acetone, and non-polar ones, such as cyclohexane, are experimentally studied and compared with theoretical calculations using time-dependent density functional theory (TD-DFT) methods. Since tryptophan may present different configurations and charge distributions, the most stable conformer is analyzed for both solvents, including its neutral and zwitterionic forms. To perform the simulation two clusters are proposed with the Zpt conformer in acetone: [Formula: see text] and [Formula: see text] , and four clusters with the Nag+ conformer in cyclohexane: (Trp)1-(C6H12), (Trp)2-(C6H12), (Trp)3-(C6H12) and (Trp)4-(C6H12), in order to conveniently emulate the concentration in each solvent by reducing the distance between adjacent tryptophan molecules as the concentration increases, since there is no control over the volume parameter. In each case, the UV-vis absorption is computed and compared with the experimental excitation spectra; the results show a good agreement. This calculation allows a more detailed analysis of the experimental results based on the properties of the molecular orbitals involved in electronic transitions. In the present work, a strong effect of the solvent acetone on tryptophan is observed; for this solvent, a charge transfer from the solute to solvent happens. This behavior does not occur with water (polar solvent) or cyclohexane (non-polar solvent). Finally, experimental spectroscopic data of Trp in cyclohexane are explained through the hydrogen bonds between amino acid molecules present in the fluorescent states. In this case, the theoretical and experimental results are compared and also show good agreement.

End-of-life transfusions in patientswith an oncological diagnosis / Transfusiones al final de la vida en pacientes con diagnóstico oncológico

Introduction: Cancer patients in terminal stages present symptoms related to anemia, other cytopenias, and coagulopathies that deteriorate the quality of life. These symptoms can be multicausal and do not improve in most cases. Objective: Describe the use of blood transfusions in the six months before death as an alternative palliative treatment in patients with an oncological diagnosis in the city of Medellin during the period 2013-2018. Methods: Retrospective cohort, in patients with a cancer diagnosis who received transfusions in the last six months of life, a non-probabilistic sampling of consecutive cases was executed. The analysis was carried out in SPSS, estimating absolute and relative frequencies and median with interquartile ranges. Results: Out of 3,254 medical records of cancer pa­tients, 151 were included. The time to oncological diagnosis had a median of 2 years (IQR 1 and 3). The symptoms observed in patients before and after the first transfusion were pain, present in 32.1 % (46) and 16.9 % (25) respectively, besides drowsiness was distinguished in 25 % (36) before transfusion and 14.3 % (21) after. Finally, the clinical outcomes before and after the last transfusion prior to death, were a decrease in pain, asthenia/adynamia, drowsiness, among others. Conclusions: The findings of this research allow us to appreciate the current panorama in the institutions in which palliative care medical services are being provided and consider when to offer the blood products to a patient at the end of life as a therapeutic measure in the context of a human being cared by physicians.(AU)

Introducción: Los pacientes con cáncer en fase terminal presentan síntomas relacionados con la anemia, otras citopenias y coagulopatías que deterioran la calidad de vida. Estos síntomas pueden ser multicausales y no mejoran en la mayoría de los casos. Objetivo: Describir el uso de transfusiones sanguíneas en los seis meses previos a la muerte como alternativa de tratamiento paliativo en pacientes con diagnóstico oncológico en la ciudad de Medellín durante el periodo 2013-2018. Métodos: Cohorte retrospectiva, en pacientes con diagnóstico de cáncer que recibieron transfusiones en los últimos seis meses de vida, se ejecutó un muestreo no probabilístico de casos consecutivos. El análisis se realizó en SPSS, estimando frecuencias absolutas y relativas y mediana con rangos intercuartílicos.Resultados: De 3254 historias clínicas de pacientes con cáncer, 151 fueron incluidas. El tiempo hasta el diagnóstico oncológico tuvo una mediana de 2 años (IQR 1 y 3). Los síntomas observados en los pacientes antes y después de la primera transfusión fueron el dolor, presente en el 32,1 % (46) y el 16,9 % (25) respectivamente, además de la somnolencia que se distinguió en el 25 % (36) antes de la transfusión y el 14,3 % (21) después. Finalmente, los resultados clínicos antes y después de la última transfusión antes de la muerte, fueron una disminución del dolor, astenia/adinamia, somnolencia, entre otros. Conclusiones: Los hallazgos de esta investigación permiten apreciar el panorama actual en las instituciones en las que se prestan servicios médicos de cuidados paliativos y considerar cuándo ofrecer los hemoderivados a un paciente al final de la vida como medida terapéutica en el contexto de un ser humano atendido por los médicos.(AU)

Length-weight relationships of fish from sandy beaches.

This study estimated the length-weight relationships of 16 fish species occurring close to the shores of sandy beaches along the lower Negro River basin, Brazilian Amazon. The specimens were captured for one day each month, in October to November 2016, early in the morning and early evening, using trawl net (20 m taken for standard length (SL - 0.1 cm precision) and total weight (TW - 0.01 g precision). The parameters a and b of the equation WT = a.LTb were estimated. The a values ranged from 0.0018 to 0.0226 and b values ranged from 2.5271 to 3.3244. This study also provides new data on of maximum lengths for six species, Amazonsprattus scintilla, Brycon pesu, Moenkhausia megalops, Pachyurus paucirastrus, Reganella depressa and Trachydoras microstomus, and new reports of the LWRs parameters of 15 fish species.

Nitrogen doping and oxygen vacancy effects on the fundamental properties of BeO monolayer: a DFT study.

In practice, modifying the fundamental properties of low-dimensional materials should be realized before incorporating them into nanoscale devices. In this paper, we systematically investigate the nitrogen (N) doping and oxygen vacancy (OV) effects on the electronic and magnetic properties of the beryllium oxide (BeO) monolayer using first-principles calculations. Pristine BeO single layer is a non-magnetic insulator with an indirectK-Γ gap of 5.300 eV. N doping induces a magnetic semiconductor nature, where the spin-up and spin-down band gaps depend on the dopant concentration and N-N separation. Creating one OV leads to the energy gap reduction of 31.06% with no spin-polarization, which is due to the abundant 2p electrons of the Be atoms nearest the OV site. The further increase to two OVs and varying the OV-OV distance affect the band gap values, however the spin independence is retained. The magnetic semiconducting behavior is also obtained by the simultaneous N doping and OV presence. Calculations reveal significant magnetization of the BeO@1N, BeO@2N-n, BeO@NOV-nsystems, which is produced mainly by the spin-up N-2p state. Except for the BeO@NOV-1 and BeO@NOV-2, whose magnetic properties are created by the spin-up 2p state of the Be atoms closest to the OV site. The variation of the N-N and N-OV distances keeps the ferromagnetic ordering in the BeO@2N and BeO@NOV layers. Results presented herein may propose efficient methods to artificially modify the physical properties of BeO monolayer, leading to the formation of novel two-dimensional (2D) materials for optoelectronic and spintronic applications.

Encapsulation of Pollutant Gaseous Molecules by Adsorption on Boron Nitride Nanotubes: A Quantum Chemistry Study.

Based on density functional theory (DFT) and the semiempirical method PM7, we analyze the encapsulation process of polluting gases and/or their adsorption on different sites, viz., on the inner wall, the outer wall, and on the boron nitride (BN) nanotube ends, with chirality (7,7) armchair. DFT calculations are performed using the Perdew-Burke-Ernzerhof (PBE) functional and the M06-2X method through the 6-31G(d) divided valence orbitals as an atomic basis. Various geometrical configurations were optimized by minimizing the total energy for all analyzed systems, including the calculation of vibrational frequencies, which were assumed to be of a nonmagnetic nature, and where the total charge was kept neutral. Results are interpreted in terms of adsorption energy and electronic force, as well as on the analysis of quantum molecular descriptors for all systems considered. The study of six molecules, namely, CCl4, CS2, CO2, CH4, C4H10, and C6H12, in gas phase is addressed. Our results show that C4H10, C6H12, and CCl4 are chemisorbed on the inner surfaces (encapsulation) and on the nanotube ends. In contrast, the other molecules CS2, CO2, and CH4 show weak interaction with the nanotube surface, leading thereby to physisorption. Our findings thus suggest that this kind of polluting gases can be transported within nanotubes by encapsulation.

Susceptibility of All Nymphal Stages of Bemisia tabaci Biotype B (Hemiptera: Aleyrodidae) to Three Brazilian Isolates of Cordyceps sp. (Hypocreales: Cordycipitaceae) in a Screenhouse Under Variable Temperature and Moisture Conditions.

The susceptibility of 1st to 4th instars of Bemisia tabaci (Gennadius, 1989) (Hemiptera: Aleyrodidae) to three isolates of Cordyceps sp. (Hypocreales: Cordycipitaceae) was evaluated in screenhouse experiments under variable temperatures and moisture conditions. No differences in susceptibility to the Cordyceps sp. isolates were observed among 1st, 2nd, and 3rd instar nymphs with respect to median lethal time (LT50) values. Confirmed mortalities ranged from 63.7 to 87.8% when the isolates were tested at 5 × 107 conidia mL-1. The 4th instar was the least susceptible to the fungal isolates (≤ 36.6% mortality). However, 60.0 to 99.5% of the adults that emerged from 4th instar nymphs previously treated with the fungus succumbed to the infection. Temperature was more detrimental to Cordyceps sp. virulence towards B. tabaci nymphs than relative humidity (RH). At similar RH, median LT50 for 1st instar (9.4 days) was higher than for 3rd instar (5.3 days) when the fungus was tested at 5 × 107 conidia mL-1; minimal temperatures of ≥ 12.6°C compared to ≥ 17.0°C were registered for experiments with 1st and 3rd instars, respectively. However, temperatures ≥ 35°C for 4 to 6 h daily did not affect the efficacy of the fungus against nymphs. Cordyceps sp. showed high virulence to all life stages of B. tabaci at relatively low RH, and an ability to grow extensively over the leaf surface and to produce high amounts of conidia on infected hosts. These attributes certainly boost its potential as an important pest control component of B. tabaci biotype B, especially for management of populations resistant to synthetic insecticides.

Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping.

Since the successful synthesis of the MoSSe monolayer, two-dimensional (2D) Janus materials have attracted huge attention from researchers. In this work, the MoSO monolayer with tunable electronic and magnetic properties is comprehensively investigated using first-principles calculations based on density functional theory (DFT). The pristine MoSO single layer is an indirect gap semiconductor with energy gap of 1.02(1.64) eV as predicted by the PBE(HSE06) functional. This gap feature can be efficiently modified by applying external strain presenting a decrease in its value upon switching the strain from compressive to tensile. In addition, the effects of vacancies and doping at Mo, S, and O sites on the electronic structure and magnetic properties are examined. Results reveal that Mo vacancies, and Al and Ga doping yield magnetic semiconductor 2D materials, where both spin states are semiconductors with significant spin-polarization at the vicinity of the Fermi level. In contrast, single S and O vacancies induce a considerable gap reduction of 52.89% and 58.78%, respectively. Doping the MoSO single layer with F and Cl at both S and O sites will form half-metallic 2D materials, whose band structures are generated by a metallic spin-up state and direct gap semiconductor spin-down state. Consequently, MoV, MoAl, MoGa, SF, SCl, OF, and OCl are magnetic systems, and the magnetism is produced mainly by the Mo transition metal that exhibits either ferromagnetic or antiferromagnetic coupling. Our work may suggest the MoSO Janus monolayer as a prospective candidate for optoelectronic applications, as well as proposing an efficient approach to functionalize it to be employed in optoelectronic and spintronic devices.

New equiatomic quaternary Heusler compounds without transition metals KCaBX (X = S and Se): Robust half-metallicity and optical properties.

It is known that high spin-polarization and magnetism can be found even in materials with neither transition metals nor rare earths. In this paper, we report results of the structural design, electronic structure, magnetic and optical properties of new equiatomic quaternary Heusler (EQH) KCaBX (X = S and Se) compounds. Electron exchangecorrelation interactions are described by the Wu-Cohen (WC) functional and Tran-Blaha modified Becke-Johnson exchange (mBJ) potential. Ferromagnetic ordering is stable for the cubic structure of space group F43 m in which the K, Ca, B and X atoms are located at 4c, 4d, 4a and 4b Wyckoff positions, respectively. Quaternaries at hand exhibit a perfect spin-polarization around the Fermi level, which is a result of the half-metallicity with metallic spin-up channel and semiconductor spin-dn channel. The ferromagnetic half-metallic and spin-flip band gaps are 2.648(2.470) and 0.673(0.526), respectively, for KCaBS(KCaBSe). Both studied compounds have a total magnetic moment of 2.000 µB. Additionally, the strain effect on the electronic and magnetic properties is also examined. Finally, the optical properties of the KCaBX alloys are investigated for energies up to 25 eV. Optical spectra show the metallic behavior at extremely low energies and semiconductor nature at higher energies. Interestingly, KCaBS and KCaBSe exhibit prospective absorption properties with a quite large absorption coefficient in the ultraviolet regime.