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1.
BMC Genomics ; 25(1): 353, 2024 Apr 09.
Artigo em Inglês | MEDLINE | ID: mdl-38594632

RESUMO

Mosquitoes are prolific vectors of human pathogens, therefore a clear and accurate understanding of the organization of their antimicrobial defenses is crucial for informing the development of transmission control strategies. The canonical infection response in insects, as described in the insect model Drosophila melanogaster, is pathogen type-dependent, with distinct stereotypical responses to Gram-negative bacteria and Gram-positive bacteria/fungi mediated by the activation of the Imd and Toll pathways, respectively. To determine whether this pathogen-specific discrimination is shared by mosquitoes, we used RNAseq to capture the genome-wide transcriptional response of Aedes aegypti and Anopheles gambiae (s.l.) to systemic infection with Gram-negative bacteria, Gram-positive bacteria, yeasts, and filamentous fungi, as well as challenge with heat-killed Gram-negative, Gram-positive, and fungal pathogens. From the resulting data, we found that Ae. aegypti and An. gambiae both mount a core response to all categories of infection, and this response is highly conserved between the two species with respect to both function and orthology. When we compared the transcriptomes of mosquitoes infected with different types of bacteria, we observed that the intensity of the transcriptional response was correlated with both the virulence and growth rate of the infecting pathogen. Exhaustive comparisons of the transcriptomes of Gram-negative-challenged versus Gram-positive-challenged mosquitoes yielded no difference in either species. In Ae. aegypti, however, we identified transcriptional signatures specific to bacterial infection and to fungal infection. The bacterial infection response was dominated by the expression of defensins and cecropins, while the fungal infection response included the disproportionate upregulation of an uncharacterized family of glycine-rich proteins. These signatures were also observed in Ae. aegypti challenged with heat-killed bacteria and fungi, indicating that this species can discriminate between molecular patterns that are specific to bacteria and to fungi.


Assuntos
Aedes , Infecções Bacterianas , Micoses , Animais , Humanos , Drosophila melanogaster , Mosquitos Vetores/genética , Aedes/genética , Aedes/microbiologia , Bactérias , Fungos/genética
2.
BMC Plant Biol ; 24(1): 414, 2024 May 17.
Artigo em Inglês | MEDLINE | ID: mdl-38760680

RESUMO

BACKGROUND: Variations in hydraulic conductivity may arise from species-specific differences in the anatomical structure and function of the xylem, reflecting a spectrum of plant strategies along a slow-fast resource economy continuum. Spruce (Picea spp.), a widely distributed and highly adaptable tree species, is crucial in preventing soil erosion and enabling climate regulation. However, a comprehensive understanding of the variability in anatomical traits of stems and their underlying drivers in the Picea genus is currently lacking especially in a common garden. RESULTS: We assessed 19 stem economic properties and hydraulic characteristics of 17 Picea species grown in a common garden in Tianshui, Gansu Province, China. Significant interspecific differences in growth and anatomical characteristics were observed among the species. Specifically, xylem hydraulic conductivity (Ks) and hydraulic diameter exhibited a significant negative correlation with the thickness to span ratio (TSR), cell wall ratio, and tracheid density and a significant positive correlation with fiber length, and size of the radial tracheid. PCA revealed that the first two axes accounted for 64.40% of the variance, with PC1 reflecting the trade-off between hydraulic efficiency and mechanical support and PC2 representing the trade-off between high embolism resistance and strong pit flexibility. Regression analysis and structural equation modelling further confirmed that tracheid size positively influenced Ks, whereas the traits DWT, D_r, and TSR have influenced Ks indirectly. All traits failed to show significant phylogenetic associations. Pearson's correlation analysis demonstrated strong correlations between most traits and longitude, with the notable influence of the mean temperature during the driest quarter, annual precipitation, precipitation during the wettest quarter, and aridity index. CONCLUSIONS: Our results showed that xylem anatomical traits demonstrated considerable variability across phylogenies, consistent with the pattern of parallel sympatric radiation evolution and global diversity in spruce. By integrating the anatomical structure of the stem xylem as well as environmental factors of origin and evolutionary relationships, our findings provide novel insights into the ecological adaptations of the Picea genus.


Assuntos
Clima , Picea , Madeira , Xilema , Picea/anatomia & histologia , Picea/fisiologia , Picea/crescimento & desenvolvimento , Madeira/anatomia & histologia , Xilema/anatomia & histologia , Xilema/fisiologia , China , Especificidade da Espécie , Caules de Planta/anatomia & histologia , Caules de Planta/fisiologia , Caules de Planta/crescimento & desenvolvimento
3.
Biomacromolecules ; 25(2): 1214-1227, 2024 Feb 12.
Artigo em Inglês | MEDLINE | ID: mdl-38295271

RESUMO

Hernia surgery is a widely performed procedure, and the use of a polypropylene mesh is considered the standard approach. However, the mesh often leads to complications, including the development of scar tissue that wraps around the mesh and causes it to shrink. Consequently, there is a need to investigate the relationship between the mesh and scar formation as well as to develop a hernia mesh that can prevent fibrosis. In this study, three different commercial polypropylene hernia meshes were examined to explore the connection between the fabric structure and mechanical properties. In vitro dynamic culture was used to investigate the mechanism by which the mechanical properties of the mesh in a dynamic environment affect cell differentiation. Additionally, electrospinning was employed to create polycaprolactone spider-silk-like fiber mats to achieve mechanical energy dissipation in dynamic conditions. These fiber mats were then combined with the preferred hernia mesh. The results demonstrated that the composite mesh could reduce the activation of fibroblast mechanical signaling pathways and inhibit its differentiation into myofibroblasts in dynamic environments.


Assuntos
Polipropilenos , Aranhas , Animais , Polipropilenos/química , Cicatriz , Seda , Hérnia/prevenção & controle , Telas Cirúrgicas , Herniorrafia/métodos
4.
Inorg Chem ; 63(29): 13738-13747, 2024 Jul 22.
Artigo em Inglês | MEDLINE | ID: mdl-38967097

RESUMO

Cr4+-activated phosphors are important candidate materials for NIR-II light sources, but providing a suitable lattice coordination environment for Cr4+ and achieving long wavelength broadband emission remains a challenge. In this work, a series of Cr4+-activated ABO2 (A = Li, Na; B = Al, Ga) phosphors were successfully prepared. Due to the presence of only tetrahedral coordination structures available for Cr4+ to occupy in the matrix crystal ABO2, the valence state and luminescence stability of Cr4+ are effectively guaranteed. Through the cation substitution design of A-site (Na → Li) and B-site (Ga → Al), the [BO4] tetrahedron is distorted and expanded, which degrades the symmetry of the Cr4+ coordination crystal field. Consequently, the central wavelength of the Cr4+ emission peak is tuned from 1280 to 1430 nm, and the fwhm is significantly extended from 257 to 355 nm. Thebroadband NIR-II light sources constructed with LiAlO2: 0.03Cr4+ and NaGaO2: 0.03Cr4+ phosphors verify their important potential applications in nondestructive testing and biological imaging.

5.
Exp Cell Res ; 430(1): 113699, 2023 09 01.
Artigo em Inglês | MEDLINE | ID: mdl-37364764

RESUMO

Excessive apoptosis of nucleus pulposus (NP) cells is the main pathological change in intervertebral disc degeneration (IVDD) progression. Pleomorphic adenoma gene like-2 (PLAGL2) plays a key role in cell apoptosis, however, the effect of PLAGL2 on IVDD has not been clarified yet. In this study, we established mouse IVDD models via the annulus fibrosis needle puncture, TUNEL and safranin O staining were used to verify the successful establishment of IVDD models, and PLAGL2 expression was detected in disc tissues. Then, NP cells isolated from disc tissues were used to construct PLAGL2 knockdown cells. PLAGL2 expression in NP cells was analyzed with qRT-PCR and Western blot. The impact of PLAGL2 on the viability, apoptosis, and mitochondria function of NP cells was evaluated by MTT assay, TUNEL, JC1 staining, and flow cytometry assay. Additionally, the regulatory mechanism of PLAGL2 was further assessed. We found that PLAGL2 was upregulated in IVDD disc tissues and serum deprivation (SD)-stimulated NP cells. PLAGL2 knockdown inhibited apoptosis and mitochondria damage in NP cells. Moreover, knockdown of PLAGL2 downregulated the expression of downstream apoptosis-related factors RASSF5, Nip3, and p73. Mechanically, PLAGL2 transcriptionally activated RASSF5 via binding to its promoter. In general, our findings indicate that PLAGL2 induces apoptosis in NP cells and aggravates IVDD progression. This study provides a promising therapeutic target for IVDD treatment.


Assuntos
Degeneração do Disco Intervertebral , Disco Intervertebral , Núcleo Pulposo , Animais , Camundongos , Ratos , Apoptose , Genes Supressores de Tumor , Disco Intervertebral/metabolismo , Degeneração do Disco Intervertebral/genética , Degeneração do Disco Intervertebral/metabolismo , Núcleo Pulposo/metabolismo , Ratos Sprague-Dawley , Proteínas Supressoras de Tumor/genética , Proteínas Supressoras de Tumor/metabolismo
6.
J Chem Phys ; 160(23)2024 Jun 21.
Artigo em Inglês | MEDLINE | ID: mdl-38899686

RESUMO

Endohedrally doped clusters form a large category of cage clusters, with unique structures, diverse elemental compositions, and highly tunable electronic structures and physisochemical properties. They have been widely achieved in laboratory and may serve as functional building blocks for assembling new supermolecular structures and devices. In this paper, for the first time, we disclosed the luminescence properties of endohedrally doped group-IV clusters by time-dependent density functional theory calculations. A total of 64 cage clusters have been explored in terms of stability, emission wavelength, and the energy difference between the first excited singlet and triplet states. The key geometric and electronic factors governing the photophysical properties of these cage clusters were unveiled, to provide crucial insights for crafting atomically precise nanoclusters for optical and optoelectronic applications.

7.
J Chem Phys ; 160(15)2024 Apr 21.
Artigo em Inglês | MEDLINE | ID: mdl-38629603

RESUMO

The extreme ultraviolet (EUV) nanolithography technology is the keystone for developing the next-generation chips. As conventional chemically amplified resists are approaching the resolution limit, metal-containing photoresists, especially tin-oxo clusters, seize the opportunity to embrace this challenge owing to their small sizes, precise atomic structures, and strong EUV absorption. However, atomistic insights into the mechanism for regulating their photolithographic behavior are lacking. Herein, we systematically explored the effects of ligands, counterions, and endohedral doping on the photophysical properties of tin-oxo cage clusters by first-principles calculations combined with molecular dynamics simulations. Photoresists assembled by allyl-protected clusters with small-size OH- or Cl- counterions have a high absorption coefficient at the EUV wavelength of 13.5 nm and a low energy cost for ligand detachment and superior stability to ensure high sensitivity and strong etch resistance, respectively. The photoresist performance can further be improved by endohedral doping of the metal-oxo nanocage with Ag+ and Cd2+ ions, which exhibit superatomic characteristics and are likely to be synthesized in laboratory. These theoretical results provide useful guidance for modification of metal-oxo clusters for high-resolution EUV photolithography.

8.
BMC Ophthalmol ; 24(1): 158, 2024 Apr 11.
Artigo em Inglês | MEDLINE | ID: mdl-38600456

RESUMO

BACKGROUND: This study aimed to compare the visual outcomes of the first operated eyes with those of the second operated eyes following small-incision lenticule extraction (SMILE). METHODS: A total of 202 patients (404 eyes) underwent SMILE using the tear film mark centration method for myopia and myopic astigmatism correction. Baseline characteristics, objective optical quality, decentered displacement, induced corneal aberrations, and modulation transfer function (MTF) values were assessed. Linear regression analyzed the relationship between decentration and visual quality parameters, including corneal aberrations and MTF values. RESULTS: No significant difference was observed in objective visual quality, efficacy, and safety indexes between the two groups (all P > 0.05). The average decentered displacement for the first and second surgical eyes was 0.278 ± 0.17 mm and 0.315 ± 0.15 mm, respectively (P = 0.002). The horizontal coma in the first surgical eyes were notably lower than in the second (P = 0.000). MTF values at spatial frequencies of 5, 10, 15, and 20 cycles/degree (c/d) were higher in the first surgical eyes compared to the second (all P < 0.05). Linear regression indicated that high-order aberrations (HOAs), root mean square (RMS) coma, spherical aberration, horizontal coma, vertical coma, and eccentric displacement were all linearly correlated. Furthermore, MTF values exhibited a linear relationship with eccentric displacement across these spatial frequencies. CONCLUSIONS: There was no discernible difference in visual acuity, efficacy, or safety between the two operated eyes. Nonetheless, the first operated eyes exhibited reduced decentered displacement and demonstrated superior outcomes in terms of horizontal coma and MTF values compared to the second operated eyes following SMILE. The variations in visual quality parameters were linearly correlated with decentered displacement.


Assuntos
Astigmatismo , Aberrações de Frente de Onda da Córnea , Miopia , Humanos , Refração Ocular , Coma , Topografia da Córnea , Lasers de Excimer/uso terapêutico , Miopia/cirurgia , Astigmatismo/cirurgia , Substância Própria/cirurgia
9.
J Adv Nurs ; 2024 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-39140698

RESUMO

AIM: This study aims to test the feasibility and acceptability of a group-based pelvic floor muscle training for pregnant women in China and facilitate women's adherence to the pelvic floor muscle training programme. BACKGROUND: Urinary incontinence is a prevalent health problem in women worldwide, especially in pregnant women. Supervised pelvic floor muscle training is recommended as the first-line conservative treatment for urinary incontinence. However, the implementation and effectiveness of pelvic floor muscle training are limited by insufficient human resources and low adherence. Group-based interventions may improve people's adherence to interventions by facilitating peer support. However, it has been investigated in a limited number of maternity studies. DESIGN: Feasibility testing randomized controlled trial, accompanied by a mixed methods process evaluation. METHODS: This study was guided by the Medical Research Council framework for complex interventions and the Behaviour Change Wheel guide to developing interventions. A three-phase, mixed-methods design was used in this study. This study reported the feasibility of the group-based pelvic floor muscle training programme. Semi-structured reviews were conducted following the intervention to explore the acceptability of the programme. RESULTS: The study included 48 pregnant women with a recruitment rate of 52.17%. The adherence rate to the training programme was 66.67%. The intervention was positively valued, in particular the support promoting participants' adherence, but additional changes need to be made to the programme for a future trial. CONCLUSIONS: Group-based pelvic floor muscle training programme provides a possible way of delivering pelvic floor muscle training with limited health professionals in China. The study showed promising results concerning the acceptability and feasibility of the intervention, which were well perceived by both pregnant women and the midwife. IMPLICATIONS FOR PATIENT CARE: Group-based pelvic floor muscle training may have the potential of reducing the prevalence of urinary incontinence in pregnant women with insufficient healthcare professionals. IMPACT: This study assessed the feasibility of delivering group-based pelvic floor muscle training in pregnant women in China. The group-based pelvic floor muscle training is acceptable to both pregnant women and the midwife, but integrating online and face-to-face sessions need to be considered. The findings of this study provided evidence for delivering group-based pelvic floor muscle training to pregnant women in China. REPORTING METHOD: The study has adhered to CONSORT guidelines (Table S1) and TIDier checklist (Table S2). PATIENT AND PUBLIC CONTRIBUTION: The patient and public have been invited as stakeholders during the development of the intervention. They worked with healthcare professionals to co-design the group-based pelvic floor muscle training programme. REGISTRATION: The trial was registered on ClinicalTrials.gov (NCT05242809) under the title 'Development and Feasibility Testing of a Group-based PFMT Programme for Antenatal Women in Nanjing City in China'.

10.
Int J Mol Sci ; 25(2)2024 Jan 12.
Artigo em Inglês | MEDLINE | ID: mdl-38256065

RESUMO

Our previous study showed that COPPER-CONTAINING AMINE OXIDASE (CuAO) and AMINOALDEHYDE DEHYDROGENASE (AMADH) could regulate the accumulation of γ-aminobutyric acid (GABA) in tea through the polyamine degradation pathway. However, their biological function in drought tolerance has not been determined. In this study, Camellia sinensis (Cs) CsCuAO1 associated with CsAMADH1 conferred drought tolerance, which modulated GABA levels in tea plants. The results showed that exogenous GABA spraying effectively alleviated the drought-induced physical damage. Arabidopsis lines overexpressing CsCuAO1 and CsAMADH1 exhibited enhanced resistance to drought, which promoted the synthesis of GABA and putrescine by stimulating reactive oxygen species' scavenging capacity and stomatal movement. However, the suppression of CsCuAO1 or CsAMADH1 in tea plants resulted in increased sensitivity to drought treatment. Moreover, co-overexpressing plants increased GABA accumulation both in an Agrobacterium-mediated Nicotiana benthamiana transient assay and transgenic Arabidopsis plants. In addition, a GABA transporter gene, CsGAT1, was identified, whose expression was strongly correlated with GABA accumulation levels in different tissues under drought stress. Taken together, CsCuAO1 and CsAMADH1 were involved in the response to drought stress through a dynamic GABA-putrescine balance. Our data will contribute to the characterization of GABA's biological functions in response to environmental stresses in plants.


Assuntos
Arabidopsis , Camellia sinensis , Resistência à Seca , Arabidopsis/genética , Camellia sinensis/genética , Putrescina , Plantas Geneticamente Modificadas/genética , Ácido gama-Aminobutírico , Chá
11.
Psychiatr Q ; 95(3): 481-496, 2024 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-39145816

RESUMO

School bullying and depression are both serious social and public health problems among adolescents. Prior studies indicated a correlation between bullying and depression. However, the potential moderators remain largely unexplored. This study aimed to identify the mediating effect of Internet addiction and the moderating effect of living in urban or rural areas in the relationship between school bullying victimization and depression symptoms among Chinese adolescents. This cross-sectional study of adolescents was conducted using two-stage random cluster sampling of students in urban and rural public high schools in China. A moderated mediation model was constructed to uncover the underlying mechanism of school bullying victimization and depression symptoms. A total of 2,376 adolescents (52.65% females, mean age ± SD a 14.69 ± 1.76 years) were included in the study. The prevalence of clinical depression symptoms with a cut-off value of 16 on the Center for Epidemiological Studies Depression Scale (CES-D) was 21.76% (95% CI: 20.15, 23.46), and with a cut-off value of 20 on the CES-D was 13.85% (95% CI: 12.51, 15.30) for overall. Our findings indicated a significant positive association between school bullying victimization and depression symptoms (p < 0.01) and a significant mediating effect of Internet addiction in the association between school bullying victimization and depression symptoms (indirect effect = 1.143, 95% CI: 0.677, 1.609; percentage of mediation: 16.7%, 95% CI: 10.3, 23.1). This indirect relationship was partially moderated by the living in urban or rural areas in the mediation process. Specifically, the effect of school bullying victimization on Internet addiction was greater among urban adolescents (simple slope: 0.774, 95% CI: 0.524, 1.024, p < 0.01) than among rural adolescents (simple slope: 0.337, 95% CI: 0.132, 0.543, p < 0.01), but moderating effect of urban-rural areas was not significant on the relationship between Internet addiction and depression symptoms. These findings highlight the mediating role of Internet addiction and the moderating role of living areas in school bullying victimization and adolescents' depression symptoms, which provide evidence for social work, mental health services, and policy interventions for adolescents in China.


Assuntos
Bullying , Vítimas de Crime , Depressão , Transtorno de Adição à Internet , População Rural , Instituições Acadêmicas , População Urbana , Humanos , Adolescente , Masculino , Feminino , Bullying/estatística & dados numéricos , Bullying/psicologia , Vítimas de Crime/estatística & dados numéricos , Vítimas de Crime/psicologia , Depressão/epidemiologia , China/epidemiologia , Estudos Transversais , Transtorno de Adição à Internet/epidemiologia , Transtorno de Adição à Internet/psicologia , População Rural/estatística & dados numéricos , População Urbana/estatística & dados numéricos , Instituições Acadêmicas/estatística & dados numéricos , Estudantes/estatística & dados numéricos , Estudantes/psicologia , Comportamento do Adolescente/psicologia
12.
Angew Chem Int Ed Engl ; 63(26): e202404825, 2024 Jun 21.
Artigo em Inglês | MEDLINE | ID: mdl-38647332

RESUMO

Aqueous Zn-ion batteries (ZIBs) are promising next-generation energy storage devices, yet suffer from the issues of hydrogen evolution reaction (HER) and intricate side reactions on the Zn anode surface. The hydrogen (H)-bond networks play a critical role in interfacial proton transport that may closely relate to HER but are rarely investigated. Herein, we report a self-assembled monolayer (SAM) strategy which is constructed by anchoring ionic liquid cations on Ti3C2Tx substrate for HER-free Zn anode. Molecule dynamics simulations reveal that the rationally designed SAM with a high coordination number of water molecules (25-27, 4-6 for Zn2+) largely reduces the interfacial densities of H2O molecules, therefore breaking the connectivity of H-bond networks and blocking proton transport on the interface, by which the HER is suppressed. Then, a series of in situ characterizations demonstrate that negligible amounts of H2 gas are collected from the Zn@SAM-MXene anode. Consequently, the symmetric cell enables a long-cycling life of 3000 h at 1 mA cm-2 and 1000 h at 5 mA cm-2. More significantly, the stable Zn@SAM-MXene films are successfully used for coin full cells showing high-capacity retention of over 94 % after 1000 cycles and large-area (10×5 cm2) pouch cells with desired performance.

13.
BMC Plant Biol ; 23(1): 347, 2023 Jul 01.
Artigo em Inglês | MEDLINE | ID: mdl-37391710

RESUMO

BACKGROUND: Conserved polycomb repressive complex 2 (PRC2) mediates H3K27me3 to direct transcriptional repression and has a key role in cell fate determination and cell differentiation in both animals and plants. PRC2 subunits have undergone independent multiplication and functional divergence in higher plants. However, relevant information is still absent in gymnosperms. RESULTS: To launch gymnosperm PRC2 research, we identified and cloned the PRC2 core component genes in the conifer model species Picea abies, including one Esc/FIE homolog PaFIE, two p55/MSI homologs PaMSI1a and PaMSI1b, two E(z) homologs PaKMT6A2 and PaKMT6A4, a Su(z)12 homolog PaEMF2 and a PaEMF2-like fragment. Phylogenetic and protein domain analyses were conducted. The Esc/FIE homologs were highly conserved in the land plant, except the monocots. The other gymnospermous PRC2 subunits underwent independent evolution with angiospermous species to different extents. The relative transcript levels of these genes were measured in endosperm and zygotic and somatic embryos at different developmental stages. The obtained results proposed the involvement of PaMSI1b and PaKMT6A4 in embryogenesis and PaKMT6A2 and PaEMF2 in the transition from embryos to seedlings. The PaEMF2-like fragment was predominantly expressed in the endosperm but not in the embryo. In addition, immunohistochemistry assay showed that H3K27me3 deposits were generally enriched at meristem regions during seed development in P. abies. CONCLUSIONS: This study reports the first characterization of the PRC2 core component genes in the coniferous species P. abies. Our work may enable a deeper understanding of the cell reprogramming process during seed and embryo development and may guide further research on embryonic potential and development in conifers.


Assuntos
Abies , Picea , Traqueófitas , Animais , Picea/genética , Histonas , Filogenia , Desenvolvimento Embrionário , Cycadopsida
14.
Chemistry ; 29(10): e202203334, 2023 Feb 16.
Artigo em Inglês | MEDLINE | ID: mdl-36409403

RESUMO

The demand for high-energy-density and safe energy storage devices has spurred increasing interest in high-voltage rechargeable magnesium batteries (RMB). As electrolytes are the bridge connecting the cathode and anode materials, the development of high-voltage electrolytes is the key factor in realizing high-voltage RMBs. This concept presents an overview of three chloride-free electrolyte systems with wide electrochemical windows, together with the degradation mechanisms and modification strategies at the anode/electrolyte interphase. Finally, future directions in stabilizing Mg anodes and realizing high-voltage RMBs are highlighted.

15.
Langmuir ; 39(29): 10270-10279, 2023 Jul 25.
Artigo em Inglês | MEDLINE | ID: mdl-37439717

RESUMO

The bilayer borophene has been successfully fabricated in experiments recently and possesses superior antioxidation and robust metallic properties, which holds great promise for the future anode materials of Li-ion batteries. Herein, using first-principles calculations, two bilayer borophenes including P6/mmm or P6̅m2 symmetry groups with or without vacancy defects are comprehensively explored and acted as electrode materials with high performance in Li-ion batteries. The charge density difference, adsorption energies, and Bader charge analysis are calculated and discussed for single lithium adsorbed on bilayer borophene. The results shown that with the increase of lithium concentration, the adsorption energies are rapidly decreased due to the repulsion of boron atoms except for the P6̅m2 systems with double side adsorption and corresponding energies remain the narrow range. Meanwhile, the partial density of states shows metallic character after lithium adsorption and indicates good conductivity for the charge-discharge process. Furthermore, small diffusion barriers, low average open-circuit voltage, can be achieved, and large storage capacity is up to 930.2 mA h/g at the lower lithium content of 0.375. These results propose that bilayer borophene might be a good choice for anode material applications in future Li-ion batteries with fast ion diffusion and high power density.

16.
Langmuir ; 39(45): 16191-16198, 2023 Nov 14.
Artigo em Inglês | MEDLINE | ID: mdl-37930136

RESUMO

The successful synthesis of quasi-freestanding bilayer borophene has aroused much attention for its superior physical properties and holds great promise for future electronic devices. Herein, we comprehensively explore six boron sheets beyond the monolayer and structurally characterize them via various methods using first-principles calculations for experimental references. On the basis of atomic models of borophenes, simulated scanning tunneling microscope (STM) images show different morphologies at different bias voltages and are explained by the partial densities of states and the height differences in the vertical direction. Simulated transmission electron microscope images further probe the internal atomic arrangement of boron sheets and compensate for the shortcomings of STM images to better distinguish different phases of boron sheets. The interlayer coupling strength is stronger in bilayer borophenes than in the three-layer system via the electron localization function and Mulliken bond population. In addition, simulated X-ray diffraction and infrared spectra show different characteristic peaks and corresponding vibrational modes to further characterize these boron sheets. These theoretical results can decrease the prime cost and provide vital guidance for the experimental synthesis and identification of boron sheets beyond the monolayer.

17.
J Chem Inf Model ; 63(22): 6972-6985, 2023 Nov 27.
Artigo em Inglês | MEDLINE | ID: mdl-37751546

RESUMO

Force fields (FFs) form the basis of molecular simulations and have significant implications in diverse fields such as materials science, chemistry, physics, and biology. A suitable FF is required to accurately describe system properties. However, an off-the-shelf FF may not be suitable for certain specialized systems, and researchers often need to tailor the FF that fits specific requirements. Before applying machine learning (ML) techniques to construct FFs, the mainstream FFs were primarily based on first-principles force fields (FPFF) and empirical FFs. However, the drawbacks of FPFF and empirical FFs are high cost and low accuracy, respectively, so there is a growing interest in using ML as an effective and precise tool for reconciling this trade-off in developing FFs. In this review, we introduce the fundamental principles of ML and FFs in the context of machine learning force fields (MLFF). We also discuss the advantages and applications of MLFF compared to traditional FFs, as well as the MLFF toolkits widely employed in numerous applications.


Assuntos
Aprendizado de Máquina , Física
18.
Phys Chem Chem Phys ; 25(5): 4297-4304, 2023 Feb 01.
Artigo em Inglês | MEDLINE | ID: mdl-36688602

RESUMO

Monolayer transition metal dichalcogenides (TMDs), typical two-dimensional semiconductors, have been extensively studied for their extraordinary physical properties and utilized for nanoelectronics and optoelectronics. However, the finite samples and discontinuity in the synthesis process of TMD materials definitely induce defect edges in nanoribbons and greatly influence the device performance. Here, we systematically studied the atomic structures, energetic and mechanical stability, and electronic and catalytic properties of MoSe2 nanoribbons on the basis of experiments. Clear benefits of ZZSe-Mo-NW30 edged nanoribbons were found to evidently increase the dynamic stability according to our first-principles calculations. Meanwhile, unsaturated Mo atoms at the edge sites induced local magnetic moments up to 0.54 µB and changed the chemical environments of adjacent Se atoms, which acted as active sites for the hydrogen evolution reaction (HER) with a lower onset potential of -0.04 eV. The external tensile strain on these nanoribbons can have negligible effects on the electronic and catalytic properties. The onset potential of the ZZSe-Mo-NW30 edged nanoribbons only changed 0.03 eV under critical tensile strain. The atomic-scale research of edge reconstructions in TMD materials provides new opportunities to modulate the synthesis mechanism for experiments and defect-engineering applications in electrochemical catalysts.

19.
Artigo em Inglês | MEDLINE | ID: mdl-36693772

RESUMO

BACKGROUND: Cavernous transformation of the portal vein (CTPV) due to portal vein obstruction is a rare vascular anomaly defined as the formation of multiple collateral vessels in the hepatic hilum. This study aimed to investigate the imaging features of intrahepatic portal vein in adult patients with CTPV and establish the relationship between the manifestations of intrahepatic portal vein and the progression of CTPV. METHODS: We retrospectively analyzed 14 CTPV patients in Beijing Tsinghua Changgung Hospital. All patients underwent both direct portal venography (DPV) and computed tomography angiography (CTA) to reveal the manifestations of the portal venous system. The vessels measured included the left portal vein (LPV), right portal vein (RPV), main portal vein (MPV) and the portal vein bifurcation (PVB). RESULTS: Nine males and 5 females, with a median age of 40.5 years, were included in the study. No significant difference was found in the diameters of the LPV or RPV measured by DPV and CTA. The visualization in terms of LPV, RPV and PVB measured by DPV was higher than that by CTA. There was a significant association between LPV/RPV and PVB/MPV in term of visibility revealed with DPV (P = 0.01), while this association was not observed with CTA. According to the imaging features of the portal vein measured by DPV, CTPV was classified into three categories to facilitate the diagnosis and treatment. CONCLUSIONS: DPV was more accurate than CTA for revealing the course of the intrahepatic portal vein in patients with CTPV. The classification of CTPV, that originated from the imaging features of the portal vein revealed by DPV, may provide a new perspective for the diagnosis and treatment of CTPV.

20.
Ren Fail ; 45(1): 2227728, 2023 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-37417222

RESUMO

Acute kidney injury (AKI) is a syndrome characterized by an accelerating decrease in renal function in a short time. Thymol is one of the main components of thyme species and has a variety of pharmacological effects. Here, we investigated whether thymol could ameliorate rhabdomyolysis (RM)-induced AKI and its related mechanism. Glycerol was used to induce RM-associated AKI in rats. Rats received thymol (20 mg/kg/day or 40 mg/kg/day) gavage 24 h before glycerol injection until 72 h after injection daily. Kidney injury was identified by measuring serum creatinine (Scr) and urea levels and by H&E and PAS staining and immunohistochemistry (the expression of proliferating cell nuclear antigen (PCNA)). Renal superoxide dismutase (SOD), malondialdehyde (MDA), and oxidative stress-related Nrf2/HO-1 signaling pathways were measured. The expression of the inflammatory markers TNF-α, IL-6, MCP-1, and NF-κB was assessed by ELISA and western blotting. Finally, the expression of the PI3K/Akt signaling pathway was detected by western blotting. Glycerol administration induced obvious renal histologic damage and increased Scr, urea, and PCNA expression. Notably, thymol treatment attenuated these structural and functional changes and prevented renal oxidative stress, inflammatory damage and PI3K/Akt pathway downregulation associated with glycerol-induced AKI. In conclusion, thymol might have potential applications in the amelioration of AKI via its antioxidant and anti-inflammatory effects and upregulation of the PI3K/Akt signaling pathway.


Assuntos
Injúria Renal Aguda , Rabdomiólise , Ratos , Animais , Glicerol/toxicidade , Antígeno Nuclear de Célula em Proliferação/metabolismo , Timol/farmacologia , Timol/uso terapêutico , Timol/metabolismo , Proteínas Proto-Oncogênicas c-akt/metabolismo , Fosfatidilinositol 3-Quinases/metabolismo , Injúria Renal Aguda/induzido quimicamente , Injúria Renal Aguda/tratamento farmacológico , Injúria Renal Aguda/prevenção & controle , Estresse Oxidativo , Rim/patologia , Rabdomiólise/complicações , Ureia
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