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1.
Plants (Basel) ; 13(17)2024 Aug 24.
Artigo em Inglês | MEDLINE | ID: mdl-39273844

RESUMO

The rapid growth of the horticultural industry has increased demand for soilless cultivation substrates. Peat, valued for its physical and chemical properties, is widely used in soilless cultivation. However, peat is non-renewable, and over-extraction poses serious ecological risks. Therefore, sustainable alternatives are urgently needed. Ammonium incubation, a novel method to reduce phytotoxicity, offers the potential for green waste, a significant organic solid waste resource, to substitute peat. This study optimized the ammonium incubation process to reduce green waste phytotoxicity. It systematically examined different nitrogen salts (type and amount) and environmental conditions (temperature, aeration, duration) affecting detoxification efficiency. Results show a significant reduction in phytotoxicity with ammonium bicarbonate, carbonate, and sulfate, especially carbonate, at 1.5%. Optimal conditions were 30 °C for 5 days with regular aeration. Under these conditions, ammonium salt-treated green waste significantly reduced total phenolic content and stabilized germination index (GI) at a non-phytotoxic level (127%). Using treated green waste as a partial peat substitute in lettuce cultivation showed promising results. This low-cost, low-energy method effectively converts green waste into sustainable peat alternatives, promoting eco-friendly horticulture and environmental conservation.

2.
Phytomedicine ; 134: 155956, 2024 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-39216301

RESUMO

BACKGROUND: Alcoholic liver disease (ALD) significantly contributes to global liver-related morbidity and mortality. Natural products play a crucial role in the prevention and treatment of ALD. Hydroxysafflor yellow A (HSYA), a unique and primary component of Safflower (Carthamus tinctorius l.), exhibits diverse pharmacological activities. However, the impact and mechanism of HSYA on ALD have not been fully elucidated. PURPOSE: The purpose of this study was to employ an integrative pharmacology approach to assess the multi-targeted mechanism of HSYA against ALD. METHODS: Network pharmacology and molecular docking techniques were used to analyze the potential therapeutic signaling pathways and targets of HSYA against ALD. An ALD model in zebrafish larvae was established. Larvae were pretreated with HSYA and then exposed to ethanol. Liver injury was measured by fluorescence expression analysis in the liver-specific transgenic zebrafish line Tg (fabp10a:DsRed) and liver tissue H&E staining. Liver steatosis was determined by whole-mount oil red O staining and TG level. Additionally, an ethanol-induced hepatocyte injury model was established in vitro to observe hepatocyte damage (cell viability, ALT level), lipid accumulation (oil red O staining, TC and TG), and oxidative stress (ROS, MDA, GPx and SOD) in HepG2 cells treated with or without HSYA. Finally, qRT-PCR combined with network pharmacology and molecular docking was employed to validate the effects of HSYA on targets. RESULTS: HSYA exhibited a significant, dose-dependent improvement in ethanol-induced liver injury in zebrafish larvae and HepG2 cells. Network pharmacology analysis revealed that HSYA may exert pharmacological effects against ALD through 341 potential targets. These targets are involved in various signaling pathways, including lipid metabolism and atherosclerosis, PI3K-Akt signaling pathway, MAPK signaling pathway, and ALD itself. Molecular docking studies displayed that HSYA had a strong binding affinity toward the domains of IL1B, IL6, TNF, PPARA, PPARG, HMGCR and ADH5. qRT-PCR assays demonstrated that HSYA effectively reversed the ethanol-induced aberrant gene expression of SREBF1, FASN, ACACA, CPT1A, PPARA, IL1B, IL6, TNFα, ADH5, and ALDH2 in vivo and in vitro. CONCLUSION: This study offers a comprehensive investigation into the anti-ALD mechanisms of HSYA using an integrative pharmacology approach. The potential targets of HSYA may be implicated in enhancing ethanol catabolism, reducing lipid accumulation, mitigating oxidative stress, and inhibiting inflammatory response.


Assuntos
Chalcona , Hepatopatias Alcoólicas , Simulação de Acoplamento Molecular , Farmacologia em Rede , Quinonas , Peixe-Zebra , Animais , Hepatopatias Alcoólicas/tratamento farmacológico , Chalcona/farmacologia , Chalcona/análogos & derivados , Chalcona/química , Quinonas/farmacologia , Quinonas/química , Humanos , Carthamus tinctorius/química , Etanol , Animais Geneticamente Modificados , Transdução de Sinais/efeitos dos fármacos , Hepatócitos/efeitos dos fármacos , Modelos Animais de Doenças , Larva/efeitos dos fármacos , Fígado/efeitos dos fármacos , Fígado/metabolismo , Estresse Oxidativo/efeitos dos fármacos , Células Hep G2
3.
Front Immunol ; 15: 1396221, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39026683

RESUMO

Background: Accumulating evidence reveals mitochondrial dysfunction exacerbates intestinal barrier dysfunction and inflammation. Despite the growing knowledge of mitochondrial dysfunction and ulcerative colitis (UC), the mechanism of mitochondrial dysfunction in UC remains to be fully explored. Methods: We integrated 1137 UC colon mucosal samples from 12 multicenter cohorts worldwide to create a normalized compendium. Differentially expressed mitochondria-related genes (DE-MiRGs) in individuals with UC were identified using the "Limma" R package. Unsupervised consensus clustering was utilized to determine the intrinsic subtypes of UC driven by DE-MiRGs. Weighted gene co-expression network analysis was employed to investigate module genes related to UC. Four machine learning algorithms were utilized for screening DE-MiRGs in UC and construct MiRGs diagnostic models. The models were developed utilizing the over-sampled training cohort, followed by validation in both the internal test cohort and the external validation cohort. Immune cell infiltration was assessed using the Xcell and CIBERSORT algorithms, while potential biological mechanisms were explored through GSVA and GSEA algorithms. Hub genes were selected using the PPI network. Results: The study identified 108 DE-MiRGs in the colonic mucosa of patients with UC compared to healthy controls, showing significant enrichment in pathways associated with mitochondrial metabolism and inflammation. The MiRGs diagnostic models for UC were constructed based on 17 signature genes identified through various machine learning algorithms, demonstrated excellent predictive capabilities. Utilizing the identified DE-MiRGs from the normalized compendium, 941 patients with UC were stratified into three subtypes characterized by distinct cellular and molecular profiles. Specifically, the metabolic subtype demonstrated enrichment in epithelial cells, the immune-inflamed subtype displayed high enrichment in antigen-presenting cells and pathways related to pro-inflammatory activation, and the transitional subtype exhibited moderate activation across all signaling pathways. Importantly, the immune-inflamed subtype exhibited a stronger correlation with superior response to four biologics: infliximab, ustekinumab, vedolizumab, and golimumab compared to the metabolic subtype. Conclusion: This analysis unveils the interplay between mitochondrial dysfunction and the immune microenvironment in UC, thereby offering novel perspectives on the potential pathogenesis of UC and precision treatment of UC patients, and identifying new therapeutic targets.


Assuntos
Colite Ulcerativa , Mitocôndrias , Humanos , Colite Ulcerativa/imunologia , Colite Ulcerativa/terapia , Colite Ulcerativa/genética , Colite Ulcerativa/diagnóstico , Mitocôndrias/metabolismo , Mitocôndrias/imunologia , Medicina de Precisão , Mucosa Intestinal/imunologia , Mucosa Intestinal/metabolismo , Mucosa Intestinal/patologia , Redes Reguladoras de Genes , Perfilação da Expressão Gênica , Aprendizado de Máquina , Masculino
4.
J Am Chem Soc ; 146(31): 21742-21751, 2024 Aug 07.
Artigo em Inglês | MEDLINE | ID: mdl-39074151

RESUMO

The activation of halogens (X = Cl, Br, I) by N2O5 is linked to NOx sources, ozone concentrations, NO3 reactivity, and the chemistry of halide-containing aerosol particles. However, a detailed chemical mechanism is still lacking. Herein, we explored the chemistry of the N2O5···X- systems at the air-water interface. Two different reaction pathways were identified for the reaction of N2O5 with X- at the air-water interface: the formation of XNO2 or XONO, along with NO3-. In the case of the Cl- system, the ClNO2 generation pathway is more favorable, while for the Br- and I- systems, the formation of BrONO and IONO is barrierless, making them the predominant products. Furthermore, the mechanisms of formation of X2 from XNO2 and XONO were also investigated. The high energy barriers of reactions and the high free energies of the products compared to those of the reactants indicate that ClNO2 is stable at the air-water interface. Contrary to the widely held belief regarding X2 producing from the reaction of XNO2 with X-, our calculations demonstrate that BrONO and IONO initially form stable BrONO···Br- and IONO···I- complexes, which then subsequently react with Br- and I- to form Br3- and I3-, respectively. Finally, Br3- and I3- decompose to form Br2 and I2. These findings have significant implications for experimental interpretation and offer new insights into halogen cycling in the atmosphere.

5.
Chem Sci ; 15(19): 7111-7120, 2024 May 15.
Artigo em Inglês | MEDLINE | ID: mdl-38756806

RESUMO

Hydrogen bond (H-bond) network connectivity in electric double layers (EDLs) is of paramount importance for interfacial HER/HOR electrocatalytic processes. However, it remains unclear whether the cation-specific effect on H-bond network connectivity in EDLs exists. Herein, we report simulation evidence from ab initio molecular dynamics that cations at Pt(111)/water interfaces can tune the structure and the connectivity of H-bond networks in EDLs. As the surface charge density σ becomes more negative, we show that the connectivity of the H-bond networks in EDLs of the Na+ and Ca2+ systems decreases markedly; in stark contrast, the connectivity of the H-bond networks in EDLs of the Mg2+ system increases slightly. Further analysis revealed that the interplay between the hydration of cations and the interfacial water structure plays a key role in the connectivity of H-bond networks in EDLs. These findings highlight the key roles of cations in EDLs and electrocatalysis.

6.
Nanoscale ; 16(24): 11542-11549, 2024 Jun 20.
Artigo em Inglês | MEDLINE | ID: mdl-38787689

RESUMO

Water tends to wet all hydrophilic surfaces under ambient conditions, and the first water adlayers on solids are important for a broad range of physicochemical phenomena and technological processes, including corrosion, wetting, lubrication, anti-icing, catalysis, and electrochemistry. Unfortunately, challenges in characterizing the first water adlayer in the laboratory have hampered molecular-level understanding of the contact water structure. Herein, we present the first ab initio molecular dynamics simulation evidence of a previously unreported ice-like adlayer structure (named as Ice-AL-II) on a prototype mica surface under ambient conditions. Calculation showed that the newly identified Ice-AL-II structure is more stable than the widely recognized ice-adlayer structure on mica surfaces (named as Ice-AL-I). Ice-AL-II exhibited a face-centered corner-cut tetragon (or a face-centered irregular pentagon) pattern of a hydrogen-bonded network. The center of the corner-cut tetragon was occupied by either a K+ cation or a water molecule with two H atoms pinned by the mica (100) via double hydrogen bonds. Our simulation also suggested that bilayer Ice-AL-II favors AA stacking rather than AB stacking. Interestingly, when a graphene sheet was coated on top of the ice-like adlayer, the stability of Ice-AL-II was further enhanced. In contrast, due to its strongly puckered structure, the Ice-AL-I structure could be crushed into a near-Ice-AL-II structure by the graphene coating. Ice-AL-II is thus proposed as a promising candidate for the ice-like structure on a mica surface detected by scanning polarization force microscopy and by atomic force microscopy between a graphene coating and a mica surface.

7.
Nat Commun ; 15(1): 3185, 2024 Apr 12.
Artigo em Inglês | MEDLINE | ID: mdl-38609368

RESUMO

Conventional liquid-phase methods lack precise control in synthesizing and processing materials with macroscopic sizes and atomic thicknesses. Water interfaces are ubiquitous and unique in catalyzing many chemical reactions. However, investigations on two-dimensional (2D) materials related to water interfaces remain limited. Here we report the growth of millimeter-sized 2D PbI2 single crystals at the water-air interface. The growth mechanism is based on an inherent ion-specific preference, i.e. iodine and lead ions tend to remain at the water-air interface and in bulk water, respectively. The spontaneous accumulation and in-plane arrangement within the 2D crystal of iodide ions at the water-air interface leads to the unique crystallization of PbI2 as well as other metal iodides. In particular, PbI2 crystals can be customized to specific thicknesses and further transformed into millimeter-sized mono- to few-layer perovskites. Additionally, we have developed water-based techniques, including water-soaking, spin-coating, water-etching, and water-flow-assisted transfer to recycle, thin, pattern, and position PbI2, and subsequently, perovskites. Our water-interface mediated synthesis and processing methods represents a significant advancement in achieving simple, cost-effective, and energy-efficient production of functional materials and their integrated devices.

8.
Materials (Basel) ; 17(3)2024 Feb 02.
Artigo em Inglês | MEDLINE | ID: mdl-38591579

RESUMO

Adsorptive atmospheric water harvesting systems (AWHs) represent an innovative approach to collecting freshwater resources from the atmosphere, with a hygroscopic agent at their core. This method has garnered significant attention due to its broad applicability, strong recycling capacity, and sustainability. It is being positioned as a key technology to address global freshwater scarcity. The core agent's hygroscopic properties play a crucial role in determining the performance of the AWHs. This article provides a comprehensive review of the latest advancements in hygroscopic agents, including their adsorption mechanisms and classifications. This study of hygroscopic agents analyzes the performance and characteristics of relevant porous material composite polymer composites and plant composites. It also evaluates the design and preparation of these materials. Aiming at the problems of low moisture adsorption and desorption difficulty of the hygroscopic agent, the factors affecting the water vapor adsorption performance and the method of enhancing the hygroscopic performance of the material are summarized and put forward. For the effect of hygroscopic agents on the volume of water catchment devices, the difference in density before and after hygroscopicity is proposed as part of the evaluation criteria. Moisture absorption per unit volume is added as a performance evaluation criterion to assess the effect of hygroscopic agents on the volume of water collection equipment. The article identifies areas that require further research and development for moisture absorbers, exploring their potential applications in other fields and anticipating the future development direction and opportunities of moisture-absorbing materials. The goal is to promote the early realization of adsorptive atmospheric water harvesting technology for large-scale industrial applications.

9.
Artigo em Inglês | MEDLINE | ID: mdl-38573002

RESUMO

Aims: Erythropoiesis is controlled by several factors, including oxygen level under different circumstances. However, the role of hypoxia in erythroid differentiation and the underlying mechanisms are poorly understood. We studied the effect and mechanism of hypoxia on erythroid differentiation of K562 cells and observed the effect of hypoxia on early erythropoiesis of zebrafish. Results: Compared with normal oxygen culture, both hemin-induced erythroid differentiation of K562 cells and the early erythropoiesis of zebrafish were inhibited under hypoxic treatment conditions. Hypoxia-inducible factor 1 alpha (HIF1α) plays a major role in the response to hypoxia. Here, we obtained a stable HIF1α knockout K562 cell line using the CRISPR-Cas9 technology and further demonstrated that HIF1α knockout promoted hemin-induced erythroid differentiation of K562 cells under hypoxia. We demonstrated an HIF1-mediated induction of the nuclear factor interleukin-3 (NFIL3) regulated in K562 cells under hypoxia. Interestingly, a gradual decrease in NFIL3 expression was detected during erythroid differentiation of erythropoietin-induced CD34+ hematopoietic stem/progenitor cells (HSPCs) and hemin-induced K562 cells. Notably, erythroid differentiation was inhibited by enforced expression of NFIL3 under normoxia and was promoted by the knockdown of NFIL3 under hypoxia in hemin-treated K562 cells. In addition, a target of NFIL3, pim-1 proto-oncogene, serine/threonine kinase (PIM1), was obtained by RNA microarray after NFIL3 knockdown. PIM1 can rescue the inhibitory effect of NFIL3 on hemin-induced erythroid differentiation of K562 cells. Innovation and Conclusion: Our findings demonstrate that the HIF1α-NFIL3-PIM1 signaling axis plays an important role in erythroid differentiation under hypoxia. These results will provide useful clues for preventing the damage of acute hypoxia to erythropoiesis.

10.
J Chem Phys ; 160(16)2024 Apr 28.
Artigo em Inglês | MEDLINE | ID: mdl-38661199

RESUMO

Nanoconfined water plays an important role in broad fields of science and engineering. Classical molecular dynamics (MD) simulations have been widely used to investigate water phases under nanoconfinement. The key ingredient of MD is the force field. In this study, we systematically investigated the performance of a recently introduced family of globally optimal water models, OPC and OPC3, and TIP4P/2005 in describing nanoconfined two-dimensional (2D) water ice. Our studies show that the melting points of the monolayer square ice (MSI) of all three water models are higher than the melting points of the corresponding bulk ice Ih. Under the same conditions, the melting points of MSI of OPC and TIP4P/2005 are the same and are ∼90 K lower than that of the OPC3 water model. In addition, we show that OPC and TIP4P/2005 water models are able to form a bilayer AA-stacked structure and a trilayer AAA-stacked structure, which are not the cases for the OPC3 model. Considering the available experimental data and first-principles simulations, we consider the OPC water model as a potential water model for 2D water ice MD studies.

11.
Clin Cosmet Investig Dermatol ; 17: 383-393, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38348088

RESUMO

Background: The association between acne and gut microbiota has garnered considerable attention; nevertheless, given the substantial diversity within gut microbiota, the precise cause-and-effect relationship linking specific microbial species to acne remains elusive. To address this gap in knowledge, our study utilized Mendelian randomization analysis to elucidate a potential causal link between gut microbiota composition and acne development while also investigating underlying mechanisms involving microbial factors associated with metabolic disorders. Materials and Methods: The independent single nucleotide polymorphisms (SNPs) closely associated with 196 gut microbiota samples (N=18340) were selected as variable tools. The relationship between gut microbiota and acne (N=212438) was analyzed using the Twosample package in R4.3.1, employing various methods including inverse variance weighting (IVW), weighted median, MR-Egger, Simple-mode, and Weighted-mode. To ensure the stability of the estimates, a series of sensitivity analyses were conducted, such as Cochran's Q-test, MR-Egger intercept analysis, leave-one-out analysis, and funnel plots. Additionally, the impact of each instrumental variable was calculated. Results: In the Mendelian randomization analysis, we identified twelve microbial taxa potentially associated with acne: family.Bacteroidaceae, family.Clostridiaceae1, genus.Allisonella, genus.Bacteroides, genus.Butyricimonas, genus.Clostridiumsensustricto1, and genus.Coprococcus3. These seven bacterial groups were found to be potential risk factors for acne. Conversely, family.Lactobacillaceae and genus.Ruminococcustorquesgroup along with genus.CandidatusSoleaferrea, genus.Fusicatenibacter, family.Lactobacillaceae, and genus.Lactobacillus exhibited a protective effect against acne. Furthermore, our investigation revealed that some of these microbial taxa have been implicated in metabolic diseases through previous studies. Importantly though, no causal relationship was observed in the reverse Mendelian randomization analysis.

12.
J Phys Chem Lett ; 14(39): 8890-8895, 2023 Oct 05.
Artigo em Inglês | MEDLINE | ID: mdl-37767947

RESUMO

We note that a flat, four-coordinated monolayer ice under confinement always has a corresponding puckered phase. Recently, a monolayer ice consisting of an array of zigzag water chains (ZZMI) predicted by first-principles calculations of water under confinement is a flat four-coordinated monolayer ice. Herein, to investigate whether puckered ZZMI exists stably, we perform molecular dynamics simulations of two-dimensional (2D) ice formation for water constrained in graphene nanocapillaries. We find a novel monolayer ice structure that can be viewed as the ZZMI puckered along the direction perpendicular to the zigzag chain (pZZMI). Unlike ZZMI that does not satisfy the ice rule, each water molecule in pZZMI can form four hydrogen bonds (HBs) via forming two stable intersublayer HBs and two intrasublayer HBs. This work provides a fresh perspective on 2D confined ice, highlighting the intrinsic connections between 2D confined ices.

13.
Nat Commun ; 14(1): 4617, 2023 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-37528086

RESUMO

As a replacement for highly flammable and volatile organic liquid electrolyte, solid polymer electrolyte shows attractive practical prospect in high-energy lithium metal batteries. However, unsatisfied interface performance and ionic conductivities are two critical challenges. A common strategy involves introducing organic solvents or plasticizers, but this violates the original intention of security design. Here, an electrolyte concept called liquid polymer electrolyte without any small molecular solvents is proposed for safe and high-performance batteries, based on the design of a room-temperature liquid-state brush-like polymer as the sole solvent of lithium salts. This liquid polymer electrolyte is non-flammable and exhibits high ionic conductivity (1.09 [Formula: see text] 10-4 S cm-1 at 25 °C), significant lithium dendrite suppression, and stable long-term cycling over a wide operating temperature range ( ≥ 1000 cycles at 60 °C and 90 °C). Moreover, the pouch cell can resist thermal abuse, vacuum environment, and mechanical abuse. This electrolyte and design strategy are expected to provide enlightening ideas for the development of safe and high-performance polymer electrolytes.

14.
World J Gastrointest Surg ; 15(7): 1423-1433, 2023 Jul 27.
Artigo em Inglês | MEDLINE | ID: mdl-37555107

RESUMO

BACKGROUND: Gastric cancer (GC) is a prevalent malignant tumor worldwide and ranks as the fourth leading cause of cancer-related mortality. Upper gastrointestinal bleeding (UGIB) is a frequent complication of GC. Radical gastrectomy and palliative therapy are widely used surgical procedures in the clinical management of GC. This study intends to probe the clinical efficacy and safety of radical gastrectomy and palliative therapy on the basis of exploratory laparotomy in patients with GC combined with UGIB, hoping to provide valuable information to aid patients in selecting the appropriate surgical intervention. AIM: To investigate the clinical efficacy and safety of exploratory laparotomy + radical gastrectomy and palliative therapy in patients with GC and UGIB combined. METHODS: A total of 89 GC patients admitted to the First Affiliated Hospital of the University of South China between July 2018 and July 2020 were selected as participants for this study. The 89 patients were divided into two groups: radical resection group (n = 46) treated with exploratory laparotomy + radical gastrectomy and Palliative group (n = 43) treated with palliative therapy. The study compared several variables between the two groups, including surgical duration, intraoperative blood transfusion volume, postoperative anal exhaust time, off-bed activity time, length of hospitalization, and incidence of complications such as duodenal stump rupture, anastomotic obstruction, and postoperative incision. Additionally, postoperative immune function indicators (including CD3+, CD4+, CD8+, CD4+/CD8+, and CD3+/HLADR+), immunoglobulin (IgG and IgM), tumor markers (CEA, CA199, and CA125), and inflammatory factors (IL-6, IL-17, and TNF-α) were assessed. The surgical efficacy and postoperative quality of life recovery were also evaluated. The patients were monitored for survival and tumor recurrence at 6 mo, 1 year, and 2 years post-surgery. RESULTS: The results indicated that the duration of operation time and postoperative hospitalization did not differ between the two surgical procedures. However, patients in the radical resection group exhibited shorter intraoperative blood loss, anus exhaust time, off-bed activity time, and inpatient activity time than those in the Palliative group. Although there was no substantial difference in the occurrence of postoperative complications, such as duodenal stump rupture and anastomotic obstruction, between the radical resection group and Palliative group (P > 0.05), the radical resection group exhibited higher postoperative immune function indicators (including CD3+, CD4+, CD8+, etc.) and immunoglobulin levels (IgG, IgM) than the Palliative group, while tumor markers and inflammatory factors levels were lower than those in the radical resection group. Additionally, surgical efficacy, postoperative quality of life, and postoperative survival rates were higher in patients who underwent radical gastrectomy than in those who underwent palliative therapy. Moreover, the probability of postoperative tumor recurrence was lower in the radical gastrectomy group compared to the palliative therapy group, and these differences were all statistically significant (P < 0.05). CONCLUSION: Compared to palliative therapy, exploratory laparotomy + radical gastrectomy can improve immune function, reduce the levels of tumor markers and inflammatory factors, improve surgical efficacy, promote postoperative quality of life recovery, enhance survival rates, and attenuate the probability of tumor recurrence.

15.
ACS Omega ; 8(22): 19950-19962, 2023 Jun 06.
Artigo em Inglês | MEDLINE | ID: mdl-37305236

RESUMO

On the strength of the new quantum impedance Lorentz oscillator (QILO) model, a charge-transfer method in molecular photon-absorption is proposed and imaged via the numerical simulations of 1- and 2-photon-absorption (1PA and 2PA) behaviors of the organic compounds LB3 and M4 in this paper. According to the frequencies at the peaks and the full width at half-maximums (FWHMs) of the linear absorptive spectra of the two compounds, we first calculate the effective quantum numbers before and after the electronic transitions. Thus, we obtain the molecular average dipole moments, i.e., 1.8728 × 10-29 C·m (5.6145 D) for LB3 and 1.9626 × 10-29 C·m (5.8838 D) for M4 in the ground state in the tetrahydrofuran (THF) solvent. Then, the molecular 2PA cross sections corresponding to wavelength are theoretically inferred and figured out by QILO. As a result, the theoretical cross sections turn out to be in good agreement with the experimental ones. Our results reveal such a charge-transfer image in 1PA near wavelength 425 nm, where an atomic electron of LB3 jumps from the ground-state ellipse orbit with the semimajor axis ai = 1.2492 × 10-10m = 1.2492 Å and semiminor axis bi = 0.4363 Å to the excited-state circle (aj = bj = 2.5399 Å). In addition, during its 2PA process, the same transitional electron in the ground state is excited to the elliptic orbit with aj = 2.5399 Å and bj =1.3808 Å, in which the molecular dipole moment reaches as high as 3.4109 × 10-29 C·m (10.2256 D). In addition, we obtain a level-lifetime formula with the microparticle collision idea of thermal motion, which indicates that the level lifetime is proportional (not inverse) to the damping coefficient or FWHM of an absorptive spectrum. The lifetimes of the two compounds at some excited states are calculated and presented. This formula may be used as an experimental method to verify 1PA and 2PA transition selection rules. The QILO model exhibits the advantage of simplifying the calculation complexity and reducing the high cost associated with the first principle in dealing with quantum properties of optoelectronic materials.

16.
Small ; 19(36): e2301609, 2023 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-37116125

RESUMO

NiFe-based (oxy)hydroxides are the benchmark catalysts for the oxygen evolution reaction (OER) in alkaline medium, however, it is still challenging to control their structures and compositions. Herein, molybdates (NiFe(MoO4 )x ) are applied as unique precursors to synthesize ultrafine Mo modified NiFeOx Hy (oxy)hydroxide nanosheet arrays. The electrochemical activation process enables the molybdate ions (MoO4 2- ) in the precursors gradually dissolve, and at the same time, hydroxide ions (OH- ) in the electrolyte diffuse into the precursor and react with Ni2+ and Fe3+ ions in confined space to produce ultrafine NiFeOx Hy (oxy)hydroxides nanosheets (<10 nm), which are densely arranged into microporous arrays and maintain the rod-like morphology of the precursor. Such dense ultrafine nanosheet arrays produce rich edge planes on the surface of NiFeOx Hy (oxy)hydroxides to expose more active sites. More importantly, the capillary phenomenon of microporous structures and hydrophilic hydroxyl groups induce the superhydrophilicity and the rough surface produces the superaerophobic characteristic for bubbles. With these advantages, the optimized catalyst exhibits excellent performance for OER, with a small overpotential of 182 mV at 10 mA cm-2 and long-term stability (200 h) at 200 mA cm-2 . Theoretical calculations show that the modification of Mo enhances the electron delocalization and optimizes the adsorption of intermediates.

17.
Angew Chem Int Ed Engl ; 62(19): e202218546, 2023 May 02.
Artigo em Inglês | MEDLINE | ID: mdl-36853171

RESUMO

The liquid-air interface offers a platform for the in-plane growth of free-standing materials. However, it is rarely used for inorganic perovskites and ultrathin non-layered perovskites. Herein the liquid-air interfacial synthesis of inorganic perovskite nanosheets (Cs3 Bi2 I9 , Cs3 Sb2 I9 ) is achieved simply by drop-casting the precursor solution with only the addition of iodine. The products are inaccessible without iodine addition. The thickness and lateral size of these nanosheets can be adjusted through the iodine concentration. The high volatility of the iodine spontaneously drives precursors that normally stay in the liquid to the liquid-air interface. The iodine also repairs in situ iodine vacancies during perovskite growth, giving enhanced optical and optoelectronic properties. The liquid-air interfacial growth of ultrathin perovskites provides multi-degree-of-freedom for constructing perovskite-based heterostructures and devices at atomic scale.

18.
Int J Biol Macromol ; 223(Pt A): 860-869, 2022 Dec 31.
Artigo em Inglês | MEDLINE | ID: mdl-36372110

RESUMO

Chilo suppressalis is a widely distributed pest occurring in nearly all paddy fields, which has developed high level resistance to different classes of insecticides. Vetiver grass has been identified as a dead-end trap plant for the alternative control of C. suppressalis. In this study, two cytochrome P450 monooxygenase (P450) genes, CsCYP6SN3 and CsCYP306A1, were identified and characterized, which are expressed at all developmental stages, with the highest expression in the midguts and fat bodies of 3rd instar larvae. Vetiver significantly inhibited the expression levels of CsCYP6SN3 and CsCYP306A1 in 3rd larvae after feeding. RNA interference showed that silencing CsCYP6SN3 and CsCYP306A1 genes dramatically reduced the pupation rate and pupa weight. Feeding on vetiver after silencing CsCYP6SN3 and CsCYP306A1 led to higher mortality compared with feeding on rice. In conclusion, these findings indicated that the expression levels of CsCYP6SN3 and CsCYP306A1 were associated with the lethal effect of vetiver against C. suppressalis larvae and functional knowledge about these two detoxification genes could provide new targets for agricultural pest control.


Assuntos
Vetiveria , Inseticidas , Mariposas , Oryza , Animais , Larva , Pupa/genética , Inseticidas/farmacologia , Oryza/genética
19.
J Digit Imaging ; 35(6): 1433-1444, 2022 12.
Artigo em Inglês | MEDLINE | ID: mdl-35661280

RESUMO

Carpal tunnel syndrome (CTS) is a common peripheral nerve disease in adults; it can cause pain, numbness, and even muscle atrophy and will adversely affect patients' daily life and work. There are no standard diagnostic criteria that go against the early diagnosis and treatment of patients. MRI as a novel imaging technique can show the patient's condition more objectively, and several characteristics of carpal tunnel syndrome have been found. However, various image sequences, heavy artifacts, small lesion characteristics, high volume of imagine reading, and high difficulty in MRI interpretation limit its application in clinical practice. With the development of automatic image segmentation technology, the algorithm has great potential in medical imaging. The challenge is that the segmentation target is too small, and there are two categories of images with the proximal border of the carpal tunnel as the boundary. To meet the challenge, we propose an end-to-end deep learning framework called Deep CTS to segment the carpal tunnel from the MR image. The Deep CTS consists of the shape classifier with a simple convolutional neural network and the carpal tunnel region segmentation with simplified U-Net. With the specialized structure for the carpal tunnel, Deep CTS can segment the carpal tunnel region efficiently and improve the intersection over union of results. The experimental results demonstrated that the performance of the proposed deep learning framework is better than other segmentation networks for small objects. We trained the model with 333 images, tested it with 82 images, and achieved 0.63 accuracy of intersection over union and 0.17 s segmentation efficiency, which indicate great promise for the clinical application of this algorithm.


Assuntos
Síndrome do Túnel Carpal , Adulto , Humanos , Síndrome do Túnel Carpal/diagnóstico por imagem , Síndrome do Túnel Carpal/patologia , Imageamento por Ressonância Magnética/métodos , Algoritmos , Redes Neurais de Computação
20.
Phys Chem Chem Phys ; 24(17): 10394-10407, 2022 May 04.
Artigo em Inglês | MEDLINE | ID: mdl-35441182

RESUMO

Although synthesis of oligoaniline (OANI) by persulfate and aniline has been investigated in the recent years, the impact of phenol on the synthesized soluble OANI is still not clear. In this study, our results indicate that phenol and pH mediate the production of the blue water-soluble OANI (OANIblue) in the reaction between sodium persulfate (SPS) and aniline under alkaline conditions, and the yields of OANIblue increase with increasing concentrations of phenol and pH values. Quenching experiments rule out the contributions of SO4˙- and ˙OH to aniline oxidation and imply that the non-radical activation of SPS is an important pathway in the formation of OANIblue. MALDI-TOF-MS analysis indicates that phenol apparently inhibits the polymerization degree of aniline in that the molecular weights of OANIblue gradually decrease from 1586.4 to 684.6 when phenol is increased from 0 to 2.0 mM. FTIR and Raman analyses confirm the structure of aniline oligomers in OANIblue and indicate that phenol inhibits the phenazine-like structure in OANIblue and facilitates the transformation of benzenoid rings to quinoid rings in the oxidation products. However, simultaneous activation of SPS by phenol and aniline is likely to occur in the reaction system with the formation of PhNH˙, as indicated by DFT calculations. The high scavenging reactivity of phenol towards both PhNH2˙+ and PhNH˙ implies that PhNH2˙+ and PhNH˙ are not the intermediates in the formation of OANIblue. DFT calculations also reveal that apart from the one-electron transfer pathway between aniline and SPS, the two-electron transfer pathway is also likely to occur in the presence of phenol, resulting in the formation of PhNH+/PhN˙˙ without producing PhNH2˙+ and PhNH˙. The produced PhNH+/PhN˙˙ intermediates then couple with aniline, PhNH+, aminophenyl sulfate and its hydrolysate to form dimers, trimers, oligomers, and eventually OANIblue. This study not only describes a novel method to prepare water-soluble OANI, but also gives new insight on the importance of phenol in the production of OANIblue.


Assuntos
Poluentes Químicos da Água , Purificação da Água , Compostos de Anilina/química , Oxirredução , Fenol/química , Fenóis , Sulfatos/química , Água , Poluentes Químicos da Água/química , Purificação da Água/métodos
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