Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 1.588
Filtrar
1.
Appl Spectrosc ; 78(10): 1028-1042, 2024 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-39094004

RESUMO

The aim of this work was the development and morphological/chemical, spectroscopic, and structural characterization of titanium dioxide, niobium pentoxide, and titanium:niobium (Ti:Nb) oxides, as well as materials modified with ruthenium (Ru) with the purpose of providing improvement in photoactivation capacity with visible sunlight radiation. The new materials synthesized using the sol-gel methodology were characterized using the following techniques: scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), photoacoustic spectroscopy (PAS), and X-ray diffraction (XRD). The SEM-EDS analyses showed the high purity of the bases, and the modified samples showed the adsorption of ruthenium on the surface with the crystals' formation and visible agglomerates for higher calcination temperature. The nondestructive characterization of PAS in the ultraviolet visible region suggested that increasing calcination temperature promoted changes in chemical structures and an apparent decrease in gap energy. The separation of superimposed absorption bands referring to charge transfers from the ligand to the metal and the nanodomains of the transition metals suggested the possible absorption centers present at the absorption threshold of the analyzed oxides. Through the XRD analysis, the formation of stable phases such as T-Nb16.8O42, o-Nb12O29, and rutile was observed at a lower temperature level, suggesting pore induction and an increase in surface area for the oxides studied, at a calcination temperature below that expected by the related literature. In addition, the synthesis with a higher temperature level altered the previously existing morphologies of the Ti:Nb, base and modified with Ru, forming the new mixed crystallographic phases Ti2Nb10O29 and TiNb2O7, respectively. As several semiconductor oxide applications aim to reduce costs with photoexcitation under visible light, the modified Ti:Ru oxide calcined at a temperature of 800 °C and synthesized according to the sol-gel methodology used in this work is suggested as the optimum preparation point. This study presented the formation of a stable crystallographic phase (rutile), a significant decrease in gap energy (2.01 eV), and a visible absorption threshold (620 nm).

2.
Heliyon ; 10(15): e34622, 2024 Aug 15.
Artigo em Inglês | MEDLINE | ID: mdl-39144992

RESUMO

Protein compartmentalization in the frame of a liquid-liquid phase separation is a key mechanism to optimize spatiotemporal control of biological systems. Such a compartmentalization process reduces the intrinsic noise in protein concentration due to stochasticity in gene expression. Employing Flory-Huggins solution theory, Avramov/Casalini's model, and the Grüneisen parameter, we unprecedentedly propose a cellular Griffiths-like phase (CGLP), which can impact its functionality and self-organization. The here-proposed CGLP is key ranging from the understanding of primary organisms' evolution to the treatment of diseases. Our findings pave the way for an alternative Biophysics approach to investigate coacervation processes.

3.
J Chromatogr A ; 1731: 465174, 2024 Aug 30.
Artigo em Inglês | MEDLINE | ID: mdl-39111195

RESUMO

The present work describes a quick, simple, and efficient method based on the use of layered double hydroxides (LDH) coupled to dispersive solid phase micro-extraction (DSPME) to remove α-naphthol (α-NAP) and ß-naphthol (ß-NAP) isomers from water samples. Three different LDHs (MgAl-LDH, NiAl-LDH, and CoAl-LDH) were used to study how the interlayer anion and molar ratio affected the removal performance. The critical factors in the DSPME procedure (pH, LDH amount, contact time) were optimized by the univariate method under the optimal conditions: pH, 4-8; LDH amount, 5 mg; and contact time, 2.5 min. The method can be successfully applied in real sample waters, removing NAP isomers even in ultra-trace concentrations. The large volume sample stacking (LVSS-CE) technique provides limits of detections (LODs) of 5.52 µg/L and 6.36 µg/L for α-naphthol and ß-naphthol, respectively. The methodology's precision was evaluated on intra- and inter-day repeatability, with %RSD less than 10% in all cases. The MgAl/Cl--LDH selectivity was tested in the presence of phenol and bisphenol A, with a removal rate of >92.80%. The elution tests suggest that the LDH MgAl/Cl--LDH could be suitable for pre-concentration of α-naphthol and ß-naphthol in future works.


Assuntos
Eletroforese Capilar , Limite de Detecção , Naftóis , Microextração em Fase Sólida , Poluentes Químicos da Água , Naftóis/química , Naftóis/análise , Naftóis/isolamento & purificação , Poluentes Químicos da Água/análise , Poluentes Químicos da Água/isolamento & purificação , Poluentes Químicos da Água/química , Eletroforese Capilar/métodos , Microextração em Fase Sólida/métodos , Hidróxidos/química , Isomerismo , Reprodutibilidade dos Testes , Concentração de Íons de Hidrogênio
4.
Molecules ; 29(15)2024 Aug 02.
Artigo em Inglês | MEDLINE | ID: mdl-39125063

RESUMO

The advancement of traditional sample preparation techniques has brought about miniaturization systems designed to scale down conventional methods and advocate for environmentally friendly analytical approaches. Although often referred to as green analytical strategies, the effectiveness of these methods is intricately linked to the properties of the sorbent utilized. Moreover, to fully embrace implementing these methods, it is crucial to innovate and develop new sorbent or solid phases that enhance the adaptability of miniaturized techniques across various matrices and analytes. Graphene-based materials exhibit remarkable versatility and modification potential, making them ideal sorbents for miniaturized strategies due to their high surface area and functional groups. Their notable adsorption capability and alignment with green synthesis approaches, such as bio-based graphene materials, enable the use of less sorbent and the creation of biodegradable materials, enhancing their eco-friendly aspects towards green analytical practices. Therefore, this study provides an overview of different types of hybrid graphene-based materials as well as their applications in crucial miniaturized techniques, focusing on offline methodologies such as stir bar sorptive extraction (SBSE), microextraction by packed sorbent (MEPS), pipette-tip solid-phase extraction (PT-SPE), disposable pipette extraction (DPX), dispersive micro-solid-phase extraction (d-µ-SPE), and magnetic solid-phase extraction (MSPE).

5.
Nutrition ; 127: 112524, 2024 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-39151209

RESUMO

The interaction between lifestyle--defined more specifically in health care as the personal exposome--and its implications on obesity and breast cancer development highlights the critical role of body composition and inflammation in these patients. There is clear evidence that the personal and internal exposome triggers biochemical, inflammatory, and metabolic reprogramming, which might favor ectopic lipid accumulation within the body, such as muscles. Additionally, the presence of excessive adipose tissue exacerbates these alterations in the internal exposome, resulting in cell damage and modifying body composition. Understanding the nexus between these lifestyle-induced exposome modifications, such as inflammation, and the resultant changes in body composition is crucial to assess the association with breast cancer progression and treatment responses. Various techniques can be used to evaluate body composition; one of those most used currently is bioelectrical impedance analysis. This analysis provides parameters, including phase angle (PhA), by which cellular health and metabolic activity can be assessed. In addition, PhA is a potential indicator of nutritional status and disease prognosis, as it has been linked to survival and quality of life in patients with cancer. Therefore, PhA might be used in daily oncology practice to implement an accurate nutritional intervention, reducing side effects and complications of oncology management, and improving quality of life during treatment and survival, even in patients with breast cancer with obesity or overweight. The aim of this review is to analyze the existing information on the current application of PhA in patients with breast cancer and its potential use as a tool to assess inflammatory response, identify malnutrition, and predict the deterioration of quality of life so that it could be proposed as an early indicator for nutritional interventions in this group of patients.


Assuntos
Composição Corporal , Neoplasias da Mama , Inflamação , Estado Nutricional , Obesidade , Qualidade de Vida , Humanos , Neoplasias da Mama/complicações , Obesidade/complicações , Feminino , Impedância Elétrica , Estilo de Vida , Prognóstico , Tecido Adiposo/metabolismo
6.
bioRxiv ; 2024 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-39026889

RESUMO

Quiescence is a reversible cell cycle exit traditionally thought to be associated with a metabolically inactive state. Recent work in muscle cells indicates that metabolic reprogramming is associated with quiescence. Whether metabolic changes occur in cancer to drive quiescence is unclear. Using a multi-omics approach, we found that the metabolic enzyme ACSS2, which converts acetate into acetyl-CoA, is both highly upregulated in quiescent ovarian cancer cells and required for their survival. Indeed, quiescent ovarian cancer cells have increased levels of acetate-derived acetyl-CoA, confirming increased ACSS2 activity in these cells. Furthermore, either inducing ACSS2 expression or supplementing cells with acetate was sufficient to induce a reversible quiescent cell cycle exit. RNA-Seq of acetate treated cells confirmed negative enrichment in multiple cell cycle pathways as well as enrichment of genes in a published G0 gene signature. Finally, analysis of patient data showed that ACSS2 expression is upregulated in tumor cells from ascites, which are thought to be more quiescent, compared to matched primary tumors. Additionally, high ACSS2 expression is associated with platinum resistance and worse outcomes. Together, this study points to a previously unrecognized ACSS2-mediated metabolic reprogramming that drives quiescence in ovarian cancer. As chemotherapies to treat ovarian cancer, such as platinum, have increased efficacy in highly proliferative cells, our data give rise to the intriguing question that metabolically-driven quiescence may affect therapeutic response.

7.
Sci Total Environ ; 948: 174610, 2024 Oct 20.
Artigo em Inglês | MEDLINE | ID: mdl-38997033

RESUMO

Among the numerous organochlorines (OCs) applied in the French West Indies (FWI), chlordecone (hydrated form C10Cl10O2H2; CLD) still causes major environmental pollution nowadays. A recent report revealed the unexpected presence in FWI environment of transformation products (TPs) of CLD not routinely monitored due to a lack of commercial standards. Here, we present a method for surface waters and groundwaters to analyze CLD, its main TPs (hydroCLDs, chlordecol (CLDOH), 10-monohydroCLDOH and polychloroindenes) and other OCs. We developed an SPME-GC-SIM/MS method with a PDMS-DVB fiber. Since CLDOH-d commonly used as internal standard (IS) proved unsuitable, we synthesized several IS candidates, and finally identified 10-monohydro-5-methyl-chlordecol as a satisfactory IS for CLDOH and 10-monohydroCLDOH avoiding the use of 13C-labelled analogue. LODs for CLD and its TPs varied from 0.3 to 10 ng/L, equal to or below LODs of the two laboratories, BRGM (the French geological survey) and LDA26 (one of the French Departmental Analytical Laboratories), requested in FWI pollution monitoring that used liquid-liquid extractions and advanced facilities (LLE-GC-MS/MS and LLE-LC-MS/MS methods, respectively). Then, we extended the multi-residue method to 30 OCs (CLD and its TPs, mirex, ß-HCH, lindane, dieldrin, aldrin, HCB, hexachlorobutadiene, TCE, PCE) and applied it to 30 surface and ground waters from FWI. While CLD, 8- and 10-monohydroCLD, CLDOH, 10-monohydroCLDOH, dieldrin, and ß-HCH were detected and quantified, pentachloroindene, another CLD TP, was sporadically found in trace levels. A comparison with BRGM and LDA26 confirmed the interest of the SPME method. Results suggested an underestimation of CLDOH and an overestimation of high CLD concentrations with one of the currently used routine protocol. In light of these findings, previous temporal monitoring of environmental waters in FWI were re-examined and revealed some atypical values, which may indeed be due to analytical bias. These discrepancies call for intensified efforts to reliably quantify CLD and its TPs.

8.
Entropy (Basel) ; 26(7)2024 Jul 03.
Artigo em Inglês | MEDLINE | ID: mdl-39056936

RESUMO

Phase and amplitude modes, also called polariton modes, are emergent phenomena that manifest across diverse physical systems, from condensed matter and particle physics to quantum optics. We study their behavior in an anisotropic Dicke model that includes collective matter interactions. We study the low-lying spectrum in the thermodynamic limit via the Holstein-Primakoff transformation and contrast the results with the semi-classical energy surface obtained via coherent states. We also explore the geometric phase for both boson and spin contours in the parameter space as a function of the phases in the system. We unveil novel phenomena due to the unique critical features provided by the interplay between the anisotropy and matter interactions. We expect our results to serve the observation of phase and amplitude modes in current quantum information platforms.

9.
Entropy (Basel) ; 26(7)2024 Jul 10.
Artigo em Inglês | MEDLINE | ID: mdl-39056949

RESUMO

The Biswas-Chatterjee-Sen (BChS) model of opinion dynamics has been studied on three-dimensional Solomon networks by means of extensive Monte Carlo simulations. Finite-size scaling relations for different lattice sizes have been used in order to obtain the relevant quantities of the system in the thermodynamic limit. From the simulation data it is clear that the BChS model undergoes a second-order phase transition. At the transition point, the critical exponents describing the behavior of the order parameter, the corresponding order parameter susceptibility, and the correlation length, have been evaluated. From the values obtained for these critical exponents one can confidently conclude that the BChS model in three dimensions is in a different universality class to the respective model defined on one- and two-dimensional Solomon networks, as well as in a different universality class as the usual Ising model on the same networks.

10.
Environ Technol ; : 1-16, 2024 Jul 07.
Artigo em Inglês | MEDLINE | ID: mdl-38972300

RESUMO

Calotropis procera fibres have been proposed for free-phase diesel removal in case of spillage into groundwater. For this, characterizations were carried out using Fourier transform infrared spectroscopy (FTIR), field emission scanning electron microscopy (FEG-SEM), wettability and contact angle measurements. Sorption oil capacity, kinetic, isothermal and recycling behaviour were evaluated. For initial optimization of the oil sorption capacity, an experimental design (DOE) was applied, with the optimized condition being 60 g L-1 of diesel in water and 0.01 g of fibre. Then, the results clearly indicated that the fibres have a hydrophobic and oleophilic character, quickly reaching more than 71.43 g g-1 of diesel sorption, according to the adjustment (R² > 0.99) of the pseudo-second order and Langmuir models, governed by absorption mechanisms. It should also be noted that at the end of 8 reuse cycles, the fibre presented a total accumulated sorption capacity of about 252.6 g g-1 of diesel. Furthermore, a laboratory-scale experiment was carried out to remove diesel from groundwater in gas station areas, the fibre removed 98.55% to 99.97% of removal efficiencies were achieved of the free phase over time. Therefore, the material demonstrates excellent characteristics for removing diesel spills in groundwater due to its fast, high and stable removal capacity.

11.
Methods Mol Biol ; 2827: 207-222, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38985273

RESUMO

In this chapter, we report advances in tissue culture applied to Passiflora. We present reproducible protocols for somatic embryogenesis, endosperm-derived triploid production, and genetic transformation for such species knowledge generated by our research team and collaborators in the last 20 years. Our research group has pioneered the work on passion fruit somatic embryogenesis, and we directed efforts to characterize several aspects of this morphogenic pathway. Furthermore, we expanded the possibilities of understanding the molecular mechanism related to developmental phase transitions of Passiflora edulis Sims. and P. cincinnata Mast., and a transformation protocol is presented for the overexpression of microRNA156.


Assuntos
Passiflora , Técnicas de Embriogênese Somática de Plantas , Técnicas de Cultura de Tecidos , Passiflora/genética , Passiflora/crescimento & desenvolvimento , Técnicas de Embriogênese Somática de Plantas/métodos , Técnicas de Cultura de Tecidos/métodos , Transformação Genética , MicroRNAs/genética , Plantas Geneticamente Modificadas/genética , Plantas Geneticamente Modificadas/crescimento & desenvolvimento , Endosperma/genética , Endosperma/crescimento & desenvolvimento , Regulação da Expressão Gênica de Plantas
12.
Materials (Basel) ; 17(13)2024 Jul 02.
Artigo em Inglês | MEDLINE | ID: mdl-38998352

RESUMO

Escalating global surface temperatures are highlighting the urgent need for energy-saving solutions. Phase-change materials (PCMs) have emerged as a promising avenue for enhancing thermal comfort in the construction sector. This study assessed the impact of incorporating PCMs ranging from 1% to 10% by mass into composite Portland cement partially replaced by fly ash (FA) and nanosilica particles (NS). Mechanical and electrochemical techniques were utilized to evaluate composite cements. The results indicate that the presence of PCMs delayed cement hydration, acting as a filler without chemically interacting within the composite. The combination of FA and PCMs reduced compressive strength at early ages, while thermal conductivity decreased after 90 days due to the melting point and the latent heat of PCMs. Samples with FA and NS showed a significant reduction in the CO2 penetration, attributed to their pozzolanic and microfiller effects, as well as reduced water absorption due to the non-absorptive nature of PCMs. Nitrogen physisorption confirmed structural changes in the cement matrix. Additionally, electrical resistivity and thermal behavior assessments revealed that PCM-containing samples could reduce temperatures by an average of 4 °C. This suggested that PCMs could be a viable alternative for materials with thermal insulation capacity, thereby contributing to energy efficiency in the construction sector.

13.
Sensors (Basel) ; 24(13)2024 Jul 03.
Artigo em Inglês | MEDLINE | ID: mdl-39001104

RESUMO

This work proposes a design methodology for predictive control applied to the single-phase PWM inverter with an LC filter. In the design, we considered that the PWM inverter has parametric uncertainties in the filter inductance and output load resistance. The control system purpose is to track a sinusoidal signal at the inverter output. The designed control system with an embedded integrator uses the principle of receding horizon control, which underpinned predictive control. The methodology was described by linear matrix inequalities, which can be solved efficiently using convex programming techniques, and the optimal solution is obtained. MATLAB-Simulink and real-time FPGA-in-the-loop simulations illustrate the viability of the proposed control system. The LMI-based MPC reveals an effective performance for tracking of a sinusoidal reference signal and disturbance rejection of input voltage and load perturbations for the inverter subject to uncertainties.

14.
Methods Enzymol ; 700: 33-48, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38971606

RESUMO

Biomolecular condensates play a major role in numerous cellular processes, including several that occur on the surface of lipid bilayer membranes. There is increasing evidence that cellular membrane trafficking phenomena, including the internalization of the plasma membrane through endocytosis, are mediated by multivalent protein-protein interactions that can lead to phase separation. We have recently found that proteins involved in the clathrin-independent endocytic pathway named Fast Endophilin Mediated Endocytosis can undergo liquid-liquid phase separation (LLPS) in solution and on lipid bilayer membranes. Here, the protein solution concentrations required for phase separation to be observed are significantly smaller compared to those required for phase separation in solution. LLPS is challenging to systematically characterize in cellular systems in general, and on biological membranes in particular. Model membrane approaches are more suitable for this purpose as they allow for precise control over the nature and amount of the components present in a mixture. Here we describe a method that enables the imaging of LLPS domain formation on solid supported lipid bilayers. These allow for facile imaging, provide long-term stability, and avoid clustering of vesicles and vesicle-attached features (such as buds and tethers) in the presence of multi-valent membrane interacting proteins.


Assuntos
Bicamadas Lipídicas , Bicamadas Lipídicas/química , Bicamadas Lipídicas/metabolismo , Condensados Biomoleculares/química , Condensados Biomoleculares/metabolismo , Aciltransferases/metabolismo , Aciltransferases/química , Imagem Óptica/métodos , Membrana Celular/metabolismo , Membrana Celular/química , Endocitose , Humanos , Proteínas de Membrana/química , Proteínas de Membrana/metabolismo
15.
ACS Appl Mater Interfaces ; 16(30): 39251-39265, 2024 Jul 31.
Artigo em Inglês | MEDLINE | ID: mdl-39021197

RESUMO

The cubic α-CsPbI3 phase stands out as one of the most promising perovskite compounds for solar cell applications due to its suitable electronic band gap of 1.7 eV. However, it exhibits structural instability under operational conditions, often transforming into the hexagonal non-perovskite δ-CsPbI3 phase, which is unsuitable for solar cell applications because of the large band gap (e.g., ∼2.9 eV). Thus, there is growing interest in identifying possible mechanisms for increasing the stability of the cubic α-CsPbI3 phase. Here, we report a theoretical investigation, based on density functional theory calculations, of the surface passivation of the α-, γ-, and δ-CsPbI3(100) surfaces using the C6H4(NH3)2 [p-phenylenediamine (PPD)] and Cs species as passivation agents. Our calculations and analyses corroborate recent experimental findings, showing that PPD passivation effectively stabilizes the cubic α-CsPbI3 perovskite against the cubic-to-hexagonal phase transition. The PPD molecule exhibits covalent-dominating bonds with the substrate, which makes it more resistant to distortion than the ionic bonds dominant in perovskite bulks. By contrasting these results with the natural Cs passivation, we highlight the superior stability of the PPD passivation, as evidenced by the negative surface formation energies, unlike the positive values observed for the Cs passivation. This disparity is due to the covalent characteristics of the molecule/surface interaction of PPD, as opposed to the purely ionic interaction seen with the Cs passivation. Notably, the PPD passivation maintains the optoelectronic properties of the perovskites because the electronic states derived from the PPD molecules are localized far from the band gap region, which is crucial for optoelectronic applications.

16.
Funct Integr Genomics ; 24(4): 129, 2024 Jul 23.
Artigo em Inglês | MEDLINE | ID: mdl-39039331

RESUMO

Genetically modified (GM) crops, expressing Bacillus thuringiensis (Bt) insecticidal toxins, have substantially transformed agriculture. Despite rapid adoption, their environmental and economic benefits face scrutiny due to unsustainable agricultural practices and the emergence of resistant pests like Spodoptera frugiperda, known as the fall armyworm (FAW). FAW's adaptation to Bt technology in corn and cotton compromises the long-term efficacy of Bt crops. To advance the understanding of the genetic foundations of resistance mechanisms, we conducted an exploratory comparative transcriptomic analysis of two divergent FAW populations. One population exhibited practical resistance to the Bt insecticidal proteins Cry1A.105 and Cry2Ab2, expressed in the genetically engineered MON-89Ø34 - 3 maize, while the other population remained susceptible to these proteins. Differential expression analysis supported that Cry1A.105 and Cry2Ab2 significantly affect the FAW physiology. A total of 247 and 254 differentially expressed genes were identified in the Cry-resistant and susceptible populations, respectively. By integrating our findings with established literature and databases, we underscored 53 gene targets potentially involved in FAW's resistance to Cry1A.105 and Cry2Ab2. In particular, we considered and discussed the potential roles of the differentially expressed genes encoding ABC transporters, G protein-coupled receptors, the P450 enzymatic system, and other Bt-related detoxification genes. Based on these findings, we emphasize the importance of exploratory transcriptomic analyses to uncover potential gene targets involved with Bt insecticidal proteins resistance, and to support the advantages of GM crops in the face of emerging challenges.


Assuntos
Toxinas de Bacillus thuringiensis , Proteínas de Bactérias , Endotoxinas , Proteínas Hemolisinas , Resistência a Inseticidas , Spodoptera , Transcriptoma , Spodoptera/efeitos dos fármacos , Spodoptera/genética , Animais , Endotoxinas/genética , Endotoxinas/farmacologia , Proteínas Hemolisinas/genética , Proteínas Hemolisinas/farmacologia , Proteínas de Bactérias/genética , Proteínas de Bactérias/metabolismo , Resistência a Inseticidas/genética , Plantas Geneticamente Modificadas/genética , Plantas Geneticamente Modificadas/parasitologia , Zea mays/genética , Zea mays/parasitologia , Perfilação da Expressão Gênica
17.
J Phys Condens Matter ; 36(45)2024 Aug 13.
Artigo em Inglês | MEDLINE | ID: mdl-39084662

RESUMO

Antiferromagnetic (AF) compounds possess distinct characteristics that render them promising candidates for advancing the application of spin degree of freedom in computational devices. For instance, AF materials exhibit minimal susceptibility to external magnetic fields while operating at frequencies significantly higher than their ferromagnetic counterparts. However, despite their potential, there remains a dearth of understanding, particularly concerning certain aspects of AF spintronics. In particular, the properties of coherent states in AF materials have received insufficient investigation, with many features extrapolated directly from the ferromagnetic scenario. Addressing this gap, this study offers a comprehensive examination of AF coherent states, shedding new light on both AF and Spin-Flop phases. Employing the Holstein-Primakoff formalism, we conduct an in-depth analysis of resonating-driven coherent phases. Subsequently, we apply this formalism to characterize antiferromagnetic resonance, a pivotal phenomenon in spin-pumping experiments, and extract crucial insights therefrom.

18.
J Mol Model ; 30(8): 268, 2024 Jul 16.
Artigo em Inglês | MEDLINE | ID: mdl-39012396

RESUMO

CONTEXT: In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density functional theory (DFT) and density matrix renormalization group (DMRG) have emerged as two powerful computational methods for addressing electronic correlation effects in diverse molecular systems. We compare ground-state energies ( e 0 ), density profiles ( n ), and average entanglement entropies ( S ¯ ) in metals, insulators and at the transition from metal to insulator, in homogeneous, superlattices, and harmonically confined chains described by the fermionic one-dimensional Hubbard model. While for the homogeneous systems, there is a clear hierarchy between the deviations, D % ( S ¯ ) < D % ( e 0 ) < D ¯ % ( n ) , and all the deviations decrease with the chain size; for superlattices and harmonic confinement, the relation among the deviations is less trivial and strongly dependent on the superlattice structure and the confinement strength considered. For the superlattices, in general, increasing the number of impurities in the unit cell represents lower precision in the DFT calculations. For the confined chains, DFT performs better for metallic phases, while the highest deviations appear for the Mott and band-insulator phases. This work provides a comprehensive comparative analysis of these methodologies, shedding light on their respective strengths, limitations, and applications. METHODS: The DFT calculations were performed using the standard Kohn-Sham scheme within the BALDA approach. It integrated the numerical Bethe-Ansatz (BA) solution of the Hubbard model as the homogeneous density functional within a local-density approximation (LDA) for the exchange-correlation energy. The DMRG algorithms were implemented using the ITensor library, which is based on the matrix product states (MPS) ansatz. The calculations were performed until the energy reaches convergence of at least 10 - 8 .

19.
Clin Pharmacol Drug Dev ; 13(9): 1051-1060, 2024 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-38973337

RESUMO

Myocardial reperfusion injury (MRI) accounts for up to 50% of the final size in acute myocardial infarction and other conditions associated with ischemia-reperfusion. Currently, there is still no therapy to prevent MRI, but it is well known that oxidative stress has a key role in its mechanism. We previously reduced MRI in rats through a combined antioxidant therapy (CAT) of ascorbic acid, N-acetylcysteine, and deferoxamine. This study determines the safety and pharmacokinetics of CAT in a Phase I clinical trial. Healthy subjects (n = 18) were randomized 2:1 to CAT or placebo (NaCl 0.9% i.v.). Two different doses/infusion rates of CATs were tested in a single 90-minute intravenous infusion. Blood samples were collected at specific times for 180 minutes to measure plasma drug concentrations (ascorbic acid, N-acetylcysteine, and deferoxamine) and oxidative stress biomarkers. Adverse events were registered during infusion and followed for 30 days. Both CAT1 and CAT2 significantly increased the CAT drug concentrations compared to placebo (P < .05). Most of the pharmacokinetic parameters were similar between CAT1 and CAT2. In total, 6 adverse events were reported, all nonserious and observed in CAT1. The ferric-reducing ability of plasma (an antioxidant biomarker) increased in both CAT groups compared to placebo (P < .001). The CAT is safe in humans and a potential treatment for patients with acute myocardial infarction undergoing reperfusion therapy.


Assuntos
Acetilcisteína , Antioxidantes , Ácido Ascórbico , Desferroxamina , Traumatismo por Reperfusão Miocárdica , Estresse Oxidativo , Humanos , Antioxidantes/farmacocinética , Antioxidantes/administração & dosagem , Antioxidantes/efeitos adversos , Antioxidantes/farmacologia , Masculino , Acetilcisteína/administração & dosagem , Acetilcisteína/farmacocinética , Acetilcisteína/efeitos adversos , Ácido Ascórbico/administração & dosagem , Ácido Ascórbico/farmacocinética , Ácido Ascórbico/efeitos adversos , Adulto , Estresse Oxidativo/efeitos dos fármacos , Feminino , Desferroxamina/farmacocinética , Desferroxamina/administração & dosagem , Desferroxamina/efeitos adversos , Voluntários Saudáveis , Adulto Jovem , Infusões Intravenosas , Pessoa de Meia-Idade , Método Duplo-Cego , Quimioterapia Combinada , Biomarcadores/sangue
20.
Plants (Basel) ; 13(11)2024 May 22.
Artigo em Inglês | MEDLINE | ID: mdl-38891244

RESUMO

Rare earth elements (REEs) have been intentionally used in Chinese agriculture since the 1980s to improve crop yields. Around the world, REEs are also involuntarily applied to soils through phosphate fertilizers. These elements are known to alleviate damage in plants under abiotic stresses, yet there is no information on how these elements act in the physiology of plants. The REE mode of action falls within the scope of the hormesis effect, with low-dose stimulation and high-dose adverse reactions. This study aimed to verify how REEs affect rice plants' physiology to test the threshold dose at which REEs could act as biostimulants in these plants. In experiment 1, 0.411 kg ha-1 (foliar application) of a mixture of REE (containing 41.38% Ce, 23.95% La, 13.58% Pr, and 4.32% Nd) was applied, as well as two products containing 41.38% Ce and 23.95% La separately. The characteristics of chlorophyll a fluorescence, gas exchanges, SPAD index, and biomass (pot conditions) were evaluated. For experiment 2, increasing rates of the REE mix (0, 0.1, 0.225, 0.5, and 1 kg ha-1) (field conditions) were used to study their effect on rice grain yield and nutrient concentration of rice leaves. Adding REEs to plants increased biomass production (23% with Ce, 31% with La, and 63% with REE Mix application) due to improved photosynthetic rate (8% with Ce, 15% with La, and 27% with REE mix), favored by the higher electronic flow (photosynthetic electron transport chain) (increase of 17%) and by the higher Fv/Fm (increase of 14%) and quantum yield of photosystem II (increase of 20% with Ce and La, and 29% with REE Mix), as well as by increased stomatal conductance (increase of 36%) and SPAD index (increase of 10% with Ce, 12% with La, and 15% with REE mix). Moreover, adding REEs potentiated the photosynthetic process by increasing rice leaves' N, Mg, K, and Mn concentrations (24-46%). The dose for the higher rice grain yield (an increase of 113%) was estimated for the REE mix at 0.72 kg ha-1.

SELEÇÃO DE REFERÊNCIAS
DETALHE DA PESQUISA