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1.
Mol Pharm ; 21(4): 2012-2024, 2024 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-38497779

RESUMO

The nonviral delivery systems that combine genes with photosensitizers for multimodal tumor gene/photodynamic therapy (PDT) have attracted much attention. In this study, a series of ROS-sensitive cationic bola-lipids were applied for the gene/photosensitizer codelivery. Zn-DPA was introduced as a cationic headgroup to enhance DNA binding, while the hydrophobic linking chains may facilitate the formation of lipid nanoparticles (LNP) and the encapsulation of photosensitizer Ce6. The length of the hydrophobic chain played an important role in the gene transfection process, and 14-TDZn containing the longest chains showed better DNA condensation, gene transfection, and cellular uptake. 14-TDZn LNPs could well load photosensitizer Ce6 to form 14-TDC without a loss of gene delivery efficiency. 14-TDC was used for codelivery of p53 and Ce6 to achieve enhanced therapeutic effects on the tumor cell proliferation inhibition and apoptosis. Results showed that the codelivery system was more effective in the inhibition of tumor cell proliferation than individual p53 or Ce6 monotherapy. Mechanism studies showed that the production of ROS after Ce6 irradiation could increase the accumulation of p53 protein in tumor cells, thereby promoting caspase-3 activation and inducing apoptosis, indicating some synergistic effect. These results demonstrated that 14-TDC may serve as a promising nanocarrier for gene/PDT combination therapy.


Assuntos
Lipossomos , Nanopartículas , Fotoquimioterapia , Porfirinas , Fármacos Fotossensibilizantes/química , Fotoquimioterapia/métodos , Espécies Reativas de Oxigênio/metabolismo , Proteína Supressora de Tumor p53/genética , Linhagem Celular Tumoral , Nanopartículas/química , DNA , Porfirinas/química
2.
J Fluoresc ; 34(2): 945-960, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-37436616

RESUMO

In this study, we investigated the reactivity of γ-graphyne (Gp) and its derivatives, Gp-CH3, Gp-COOH, Gp-CN, Gp-NO2, and Gp-SOH, for the removal of toxic heavy metal ions (Hg+ 2, Pb+ 2, and Cd+ 2) from wastewater. From the analysis of the optimized structures, it was observed that all the compounds exhibited planar geometry. The dihedral angles (C9-C2-C1-C6 and C9-C2-C1-C6) were approximately 180.00°, indicating planarity in all molecular arrangements. To understand the electronic properties of the compounds, the HOMO (EH) and LUMO (EL) energies were calculated, and their energy gaps (Eg) were determined. The EH and EL values ranged between - 6.502 and - 8.192 eV and - 1.864 and - 3.773 eV, respectively, for all the compounds. Comparing the EH values, Gp-NO2 exhibited the most stable HOMO, while Gp-CH3 had the least stable structure. In terms of EL values, Gp-NO2 had the most stable LUMO, while Gp-CH3 was the least stable. The Eg values followed the order: Gp-NO2 < Gp-COOH < Gp-CN < Gp-SOH < Gp-CH3 < Gp, with Gp-NO2 (4.41 eV) having the smallest energy gap. The density of states (DOS) analysis showed that the shape and functional group modifications affected the energy levels. Functionalization with electron-withdrawing (CN, NO2, COOH, SOH) or electron-donating (CH3) groups reduced the energy gap. To specifically target the removal of heavy metal ions, the Gp-NO2 ligand was selected for its high binding energy. Complexes of Gp-NO2-Cd, Gp-NO2-Hg, and Gp-NO2-Pb were optimized, and their properties were analyzed. The complexes were found to be planar, with metal-ligand bond distances within the range of 2.092→3.442 Å. The Gp-NO2-Pb complex exhibited the shortest bond length, indicating a stronger interaction due to the smaller size of Pb+ 2. The computed adsorption energy values (Eads) indicated the stability of the complexes, with values ranging from - 0.035 to -4.199 eV. Non-covalent interaction (NCI) analysis was employed to investigate intermolecular interactions in Gp-NO2 complexes. The analysis revealed distinct patterns of attractive and repulsive interactions, providing valuable insights into the binding preferences and steric effects of heavy metals.

3.
Phys Chem Chem Phys ; 26(26): 18394-18401, 2024 Jul 03.
Artigo em Inglês | MEDLINE | ID: mdl-38912970

RESUMO

The structures, stability, and electrochemical performances of Janus Ti2BST (T = O, Se) monolayers as anode materials for Na/K-ion batteries (NIBs/KIBs) are investigated by first-principles calculations. The results demonstrate that Ti2BST monolayers are mechanically, dynamically, and thermally stable. The electronic structures display good conductivity. Moreover, the low diffusion barriers of 0.107/0.039 eV (0.111/0.063 eV) for Na/K indicate that the Ti2BSO (Ti2BSSe) monolayer has excellent rate performance for NIBs/KIBs. Low average open circuit voltages (OCVs) (0.322-0.439 V) can produce a high voltage in NIBs/KIBs. Meanwhile, little structural changes during charge/discharge ensure great cycle stability. Especially, the Ti2BSO monolayer has a high theoretical capacity of 691.64/537.75 mA h g-1 for NIBs/KIBs. The outstanding performances demonstrate that the Ti2BST monolayers are potential anode materials for NIBs/KIBs.

4.
Inorg Chem ; 62(51): 21233-21239, 2023 Dec 25.
Artigo em Inglês | MEDLINE | ID: mdl-38091505

RESUMO

CaCu3Mn2Te2O12 was synthesized using high-temperature and high-pressure conditions. The compound possesses an A- and B site ordered quadruple perovskite structure in Pn3̅ symmetry with the charge combination of CaCu32+Mn22+Te26+O12. A ferrimagnetic phase transition originating from the antiferromagnetic interaction between A' site Cu2+ and B site Mn2+ ions is found to occur at TC ≈ 100 K. CaCu3Mn2Te2O12 also shows insulating electric conductivity. Optical measurement demonstrates the energy bandgap to be about 1.9 eV, in agreement with the high B site degree of chemical order between Mn2+ and Te6+. The first-principles theoretical calculations confirm the Cu2+(↓)-Mn2+(↑) ferrimagnetic coupling as well as the insulating nature with an up-spin direct bandgap. The current CaCu3Mn2Te2O12 provides an intriguing example of an intrinsic ferrimagnetic insulator with promising applications in advanced spintronic devices.

5.
Inorg Chem ; 61(28): 10713-10721, 2022 Jul 18.
Artigo em Inglês | MEDLINE | ID: mdl-35791771

RESUMO

Internal OH- defects always cause significant depletion of excitation energy for low upconversion efficiency; however, preventing the incorporation of OH- into the crystal lattice is very difficult during the synthesis of upconversion crystals. In this work, red upconversion emission is dramatically enhanced in Er3+-sensitized hexagonal NaLuF4 (ß-NaLuF4) microcrystals through a collaborative effect of ion exchange and Tm3+ doping. The ion exchange can not only maintain the morphology very well but also strongly reduce the internal OH- defects, which can enhance the upconversion luminescence due to improved excitation energy harvesting and red to green (R/G) ratio due to intense cross-relaxation. Doping of Tm3+ as an energy trapping center not only regulates the red emission output but also reduces the excitation energy loss. ß-NaLuF4:Er,Tm microcrystals after ion exchange exhibit stronger red upconversion emission compared with ß-NaYF4:Er,Tm and ß-NaGdF4:Er,Tm counterparts. Moreover, fluorescent labeling of the fingerprint pattern printed from ß-NaLuF4:Er,Tm microcrystals with stable and intense red fluorescence has been demonstrated under 980 nm excitation.


Assuntos
Luminescência , Troca Iônica
6.
Angew Chem Int Ed Engl ; 60(51): 26747-26754, 2021 Dec 13.
Artigo em Inglês | MEDLINE | ID: mdl-34665490

RESUMO

Modulation of A-site defects is crucial to the redox reactions on ABO3 perovskites for both clean air application and electrochemical energy storage. Herein we report a scalable one-pot strategy for in situ regulation of La vacancies (VLa ) in LaMnO3.15 by simply introducing urea in the traditional citrate process, and further reveal the fundamental relationship between VLa creation and surface lattice oxygen (Olatt ) activation. The underlying mechanism is shortened Mn-O bonds, decreased orbital ordering, promoted MnO6 bending vibration and weakened Jahn-Teller distortion, ultimately realizing enhanced Mn-3d and O-2p orbital hybridization. The LaMnO3.15 with optimized VLa exhibits order of magnitude increase in toluene oxidation and ca. 0.05 V versus RHE (reversible hydrogen electrode) increase of half-wave potential in oxygen reduction reaction (ORR). The reported strategy can benefit the development of novel defect-meditated perovskites in both heterocatalysis and electrocatalysis.

7.
Phys Chem Chem Phys ; 21(3): 1606-1613, 2019 Jan 21.
Artigo em Inglês | MEDLINE | ID: mdl-30620022

RESUMO

In this paper, vanadium carbides VC2 and bi-transition-metal carbides V1/2Mn1/2C2 are predicted to be stable metallic nanosheets showing promising mechanical properties and their Young's moduli are 70.8 N m-1 and 83.7 N m-1, respectively. Ab initio molecular dynamics results showed that both VC2 and V1/2Mn1/2C2 can tolerate temperatures up to 1000 K showing favorable thermal properties. The excellent Li-ion specific energy storage capacity and low diffusion barrier also make them promising candidates as anode materials. In addition, nonmagnetic-ferromagnetic (-ferrimagnetic) transitions in VC2 and V1/2Mn1/2C2 can be tuned easily by oxygen or fluorine passivation.

8.
Phys Chem Chem Phys ; 20(39): 25437-25445, 2018 Oct 10.
Artigo em Inglês | MEDLINE | ID: mdl-30272085

RESUMO

In this paper, manganese carbide (MnC) and niobium carbide (NbC) are predicted as stable monolayer metallic materials, whose Young's moduli are 50.06 N m-1 and 44.07 N m-1, respectively. The ab initio molecular dynamics (AIMD) results show that both MnC and NbC could hold their structure up to 1000 K, showing favorable thermal properties. These monolayers also show good properties for promising application in Li ion batteries because of their high specific capacities and low diffusion barriers. The MnC monolayer is ferromagnetic and the Curie temperature simulated by the Monte-Carlo method is about 205 K. The electronic band of MnC shows a metal to half-metal transition by passivation of Cl or Br atoms, and the functionalization methods also cause the metallic NbC monolayer to exhibit the quantum spin Hall effect (QSHE). These novel transition metal carbide monolayers hold great promise for 2D spintronic and electronic device applications.

9.
Phys Chem Chem Phys ; 20(21): 14619-14626, 2018 May 30.
Artigo em Inglês | MEDLINE | ID: mdl-29770417

RESUMO

Searching for two-dimensional semiconductor materials that are suitable for visible-light photocatalytic water splitting provides a sustainable solution to deal with the future energy crisis and environmental problems. Herein, based on first-principles calculations, single-layer ZnMN2 (M = Si, Ge, Sn) zinc nitrides are proposed as efficient photocatalysts for water splitting. Stability analyses show that the single-layer ZnMN2 zinc nitrides exhibit energetic and dynamical stability. The electronic properties reveal that all of the single-layer ZnMN2 zinc nitrides are semiconductors. Interestingly, single-layer ZnSnN2 is a direct band gap semiconductor with a desirable band gap (1.74 eV), and the optical adsorption spectrum confirms its optical absorption in the visible light region. The hydrogen evolution reaction (HER) calculations show that the catalytic activity for single-layer ZnMN2 (M = Ge, Sn) is better than that of single-layer ZnSiN2. Furthermore, the band gaps and band edge positions for the single-layer ZnMN2 zinc nitrides can be effectively tuned by biaxial strain. Especially, single-layer ZnGeN2 can be effectively tuned to match better with the redox potentials of water and enhance the light absorption in the visible light region at a tensile strain of 5%, which is confirmed by the corresponding optical absorption spectrum. Our results provide guidance for experimental synthesis efforts and future searches for single-layer materials suitable for photocatalytic water splitting.

10.
Molecules ; 23(8)2018 Jul 29.
Artigo em Inglês | MEDLINE | ID: mdl-30060624

RESUMO

The current focus of material science researchers is on the magnetic behavior of transition metal clusters due to its great hope for future technological applications. It is common knowledge that the 4d transition elements are not magnetic at their bulk size. However, studies indicate that their magnetic properties are strongly dependent on their cluster sizes. This study attempts to identify magnetic properties of 4d transition metal clusters. Using a tight-binding Friedel model for the density of d-electron states, we investigated the critical size for the magnetic-nonmagnetic transition of 4d transition-metal clusters. Approaching to the critical point, the density of states of the cluster near the Fermi level is higher than 1/J and the discrete energy levels form a quasi-continuous band. Where J is correlation integral. In order to determine the critical size, we considered a square shape band and fcc, bcc, icosahedral and cuboctahedral close-packed structures of the clusters. We also investigated this size dependent magnetic behavior using Heisenberg model. Taking some quantum mechanical approximations in to consideration, we determined magnetic behavior of the clusters. For practicality, we considered three clusters of transition metals (Ru, Rh and Pd) and the obtained results are in line with the results of previous studies.


Assuntos
Elétrons , Paládio/química , Ródio/química , Rutênio/química , Campos Magnéticos , Modelos Químicos , Teoria Quântica
11.
Chemistry ; 23(16): 3931-3937, 2017 Mar 17.
Artigo em Inglês | MEDLINE | ID: mdl-28120461

RESUMO

A 3D metal-organic framework (ADA-Cd=[Cd2 L2 (DMF)2 ]⋅3 H2 O where H2 L is (2E,2'E)-3,3'-(anthracene-9,10-diyl)diacrylic acid) constructed from diacrylate substituted anthracene, sharing structural characteristics with some frequently employed anthraquinone-type dye sensitizers, was introduced as an effective sensitizer for anatase TiO2 to achieve enhanced visible light photocatalytic performance. A facile mechanical mixing procedure was adopted to prepare the co-catalyst denoted as ADA-Cd/TiO2 , which showed enhanced photodegradation ability, as well as sustainability, towards several dyes under visible light irradiation. Mechanistic studies revealed that ADA-Cd acted as the antenna to harvest visible light energy, generating excited electrons, which were injected to the conduction band (CB) of TiO2 , facilitating the separation efficiency of charge carriers. As suggested by the results of control experiments, combined with the corresponding redox potential of possible oxidative species, . O2- , generated from the oxygen of ambient air at the CB of TiO2 was believed to play a dominant role over . OH and h+ . UV/Vis and photoluminescence technologies were adopted to monitor the generation of . O2- and . OH, respectively. This work presents a facile strategy to achieve a visible light photocatalyst with enhanced catalytic activity and sustainability; the simplicity, efficiency, and stability of this strategy may provide a promising way to achieve environmental remediation.

12.
Phys Chem Chem Phys ; 19(23): 15394-15402, 2017 Jun 14.
Artigo em Inglês | MEDLINE | ID: mdl-28580468

RESUMO

Herein, two-dimensional materials for photocatalytic water splitting are drawing more attention due to the larger surface areas for photocatalytic reactions and shorter migration distances for photogenerated carriers. In this present study, we systematically investigated the fundamental electronic properties of GaS1-xTex monolayers (x = 0, 0.125, 0.25, 0.5, 0.75, 0.875, and 1) for water splitting based on density functional theory (DFT) using the HSE06 functional. The simulation of the defect formation energy under each experimental synthetic condition shows that the Te substitutional impurity in GaS can be relatively easily realized under Ga-rich conditions. Our results show that the GaS0.5Te0.5 monolayer is a direct band gap (2.09 eV) semiconductor, which is attributed to the elevation of Te px/py states at the Γ point by the strain effect. Moreover, the GaS0.5Te0.5 monolayer has appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments. Additionally, the carrier effective mass of the GaS0.5Te0.5 monolayer along the direction of Γ â†’ K is smaller than those of pristine GaS and GaTe monolayers, which can cause the carriers to quickly transfer from the photogenerated center to the surface of the photocatalyst. These results imply that the GaS0.5Te0.5 monolayer is a promising candidate as a visible-light water splitting photocatalyst, which should be properly synthesized and tested in further experimental investigations.

13.
Org Biomol Chem ; 14(27): 6470-8, 2016 Jul 06.
Artigo em Inglês | MEDLINE | ID: mdl-27283791

RESUMO

Synthetic polycations show great potential for the construction of ideal non-viral gene delivery systems. Several cationic polymers were synthesized by the epoxide ring-opening polymerization between diepoxide and various polyamines. Disulfide bonds were introduced to afford the polymers bio-reducibility, while the oxygen-rich structure might enhance the serum tolerance and biocompatibility. The polycations have much lower molecular weights than PEI 25 kDa, but still could well bind and condense DNA into nano-sized particles. DNA could be released from the polyplexes by addition of reductive DTT. Compared to PEI, the polycations have less cytotoxicity possibly due to their lower molecular weights and oxygen-rich structure. More significantly, these materials exhibit excellent serum tolerance than PEI, and up to 6 times higher transfection efficiency than PEI could be obtained in the presence of serum. The transfection mediated by was seldom affected even at a high concentration of serum. Much lower protein adsorption of polycations than PEI was proved by bovine serum albumin adsorption experiments. Flow cytometry also demonstrates their good serum resistance ability.


Assuntos
DNA/química , Portadores de Fármacos/química , Polietilenoimina/química , Polimerização , DNA/genética , Portadores de Fármacos/toxicidade , Liberação Controlada de Fármacos , Células HEK293 , Células HeLa , Humanos , Peso Molecular , Oxirredução , Polietilenoimina/toxicidade , Transfecção
14.
Bioorg Med Chem Lett ; 24(7): 1771-5, 2014 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-24618298

RESUMO

Cationic lipids have become an efficient type of non-viral vectors for gene delivery. In this Letter, four cationic lipids containing 1,4,7-triazacyclononane (TACN) headgroup, glutamic/aspartic acid backbone and dioleyl tails were designed and synthesized. The TACN headgroup gives these lipids excellent pH buffering capacities, which were higher than branched 25 kDa PEI. Cationic liposomes prepared from these lipids and DOPE showed good DNA affinity, and full DNA condensation was found at N/P ratio of 3 via agarose gel electrophoresis. The lipoplexes were characterized by dynamic light scattering (DLS) assay, which gave proper particle sizes and zeta-potentials for transfection. In vitro gene transfection results in two cell lines reveal that TAN (with aspartic acid and amide bond in the structure) shows the best transfection efficiency, which is close to commercially available transfection agent Lipofectamine 2000.


Assuntos
Aminoácidos/química , Técnicas de Transferência de Genes , Compostos Heterocíclicos/química , Lipídeos/química , Cátions/química , Linhagem Celular Tumoral , Sobrevivência Celular/efeitos dos fármacos , DNA/química , DNA/genética , Humanos , Lipídeos/síntese química , Lipídeos/farmacologia , Estrutura Molecular , Tamanho da Partícula , Plasmídeos , Relação Estrutura-Atividade
15.
Int J Nurs Pract ; 20(5): 524-9, 2014 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-24124801

RESUMO

The aim of the study was to explore the effect of distilled water on killing tumour cells attached to the surgery instruments during operation. Tumour cells were collected from the suspected tumour cell-contaminated surgery instruments and then cultured. Then the tumour cells were treated by distilled water at different gradient temperature for different time periods. The morphology of the tumour cells was observed by inverted microscope after hematoxylin-eosin staining. The results showed that positive tumour cell culture rate was 34.3%. After soaked in distilled water for 60 s at 55°C, the tumour cells were inactive, and the death rate was 100%. We also found that no active cells were seen to grow adherently after recultured. In conclusion, tumour cells can be killed by distilled water for 60 s at 55°C, which provides a new fast and low-cost tumour-free technique to inactivate tumour cells attached to surgery instruments.


Assuntos
Neoplasias/patologia , Instrumentos Cirúrgicos , Água , Humanos
16.
RSC Adv ; 14(5): 3085-3095, 2024 Jan 17.
Artigo em Inglês | MEDLINE | ID: mdl-38239451

RESUMO

Marine animals and human are threatened by seawater acidification and metal contamination. Especially, the toxicity of copper (Cu) is expected to be boosted with seawater acidification. However, studies on the removal of Cu under seawater acidification are limited for practical applications, owing to obstacles such as instability, secondary contamination, and low adsorption efficiency. In this work, coconut shells were utilized for the synthesis of biomass carbon, which was then decorated with MoS2. A novel porous MoS2/carbon-based aerogel (MCA) with the synergistic effect of photothermal conversion and adsorption was constructed via directional freeze-drying technology. The adsorption properties of MCA were a precise match with Freundlich isotherm and pseudo-second-order kinetic models with a high correlation coefficient (R2) of more than 0.995. Under solar illumination, the surface temperature of MCA reached up to 36.3 °C and the adsorption capacity of MCA increased to 833.8 mg g-1, indicating that the remarkable thermal properties of MCA contributed to achieving high adsorption capacity. The adsorption mechanisms of MCA involved in the removal of Cu(ii) ions were dominated by chemisorption rather than surface physical adsorption. Owing to its outstanding photothermal conversion performance and directionally aligned porous structure, MCA was able to remove Cu(ii) species from seawater, and the adsorption ability of MCA reached 247.1 mg g-1 after ten adsorption cycles. MCA exhibited excellent stability to resist the complex natural environment and was easy to reuse. Overall, MCA with a series of merits, including high adsorption efficiency, excellent photothermal conversion property, and outstanding cycling stability, was confirmed to contribute to addressing heavy metal stress under seawater acidification.

17.
Discov Oncol ; 15(1): 146, 2024 May 08.
Artigo em Inglês | MEDLINE | ID: mdl-38717531

RESUMO

Epithelial-mesenchymal transition (EMT) plays an important role in malignant progression of Triple-negative breast cancer (TNBC). Many studies have confirmed that miRNA-200c-3p is related to EMT. And we found that it is involved in the regulation of EMT, but the exact mechanism is unclear. CRKL is highly expressed in a variety of tumors and plays a role in EMT. In this study, the potential targets of miRNA-200c-3p were searched in miRPathDB, Targetscan and PicTar. And there are 68 potential targets at the intersection of the three databases. Then, bioinformatics and text mining performed by Coremine Medica, and found that among 68 potential targets, CRKL has the strongest correlation with EMT in TNBC. Therefore, we speculated that miRNA-200c-3p involvement in EMT might be related to CRKL. To verify miRNA-200c-3p inhibits the malignant phenotype of TNBC by regulating CRKL, RT‒PCR, western blotting, Clonal formation assays,CCK-8 proliferation assays, transwell invasion assays, Luciferase reporter assay and nude mouse transplantation tumor assay were performed. In this study, we found that miRNA-200c-3p is under-expressed and EMT-related genes are up-regulated in TNBC, and miRNA-200c-3p can inhibit cancer cell proliferation, invasion and the expression of EMT-related genes and proteins in TNBC. Further research confirmed that miRNA-200c-3p could inhibit EMT by inhibiting the expression of CRKL that directly combining CRKL gene.

18.
Sci Rep ; 14(1): 889, 2024 01 09.
Artigo em Inglês | MEDLINE | ID: mdl-38195577

RESUMO

This study focuses on the design of new 2D membranes from connected Clar's Goblet as a potential sensor for pharmaceutical pollutants, specifically the painkiller drugs aspirin, paracetamol, ibuprofen, and diclofenac. The electronic, optical, and interaction properties are investigated using density functional theory calculations. The Clar's Goblet membranes (CGMs) that were chosen are semiconductors with an energy gap of around 1.5 eV, according to energy gap calculations and density of states. Molecular electrostatic potential (ESP) analysis shows that CGMs have electrophilic and nucleophilic sites, suggesting their suitability for interacting with pharmaceutical pollutants. The adsorption energies confirm the chemical adsorption of pharmaceutical pollutants with diclofenac showing the strongest adsorption. The UV-Vis absorption spectra of CGMs-drug complexes are analyzed, revealing a redshift compared to the absorption spectrum of CGMs alone, confirming the adsorption of these drugs. Further analysis using hole/electron examinations indicates that the type of excitation is local excitation rather than charge transfer excitation. This study quantitatively characterized hole and electron distribution in excited states using various indices. The analysis revealed local excitation transitions and significant charge transfer between the CGMs molecule and pharmaceutical pollutants. Additionally, non-covalent interaction analysis indicates the presence of van der Waals interactions, highlighting the adsorption behavior of the drugs. These results demonstrate the potential of CGMs as a highly sensitive sensor for pharmaceutical pollutants.


Assuntos
Diclofenaco , Poluentes Ambientais , Adsorção , Acetaminofen , Preparações Farmacêuticas
19.
Sci Rep ; 14(1): 4970, 2024 Feb 29.
Artigo em Inglês | MEDLINE | ID: mdl-38424295

RESUMO

This study investigates the structural intricacies and properties of single-walled nanotubes (SWNT) and double-walled nanotubes (DWNT) composed of hexagonal boron nitride (BN) and carbon (C). Doping with various atoms including light elements (B, N, O) and heavy metals (Fe, Co, Cu) is taken into account. The optimized configurations of SWNT and DWNT, along with dopant positions, are explored, with a focus on DWNT-BN-C. The stability analysis, employing binding energies, affirms the favorable formation of nanotube structures, with DWNT-C emerging as the most stable compound. Quantum stability assessments reveal significant intramolecular charge transfer in specific configurations. Electronic properties, including charge distribution, electronegativity, and electrical conductivity, are examined, showcasing the impact of doping. Energy gap values highlight the diverse electronic characteristics of the nanotubes. PDOS analysis provides insights into the contribution of atoms to molecular orbitals. UV-Vis absorption spectra unravel the optical transitions, showcasing the influence of nanotube size, dopant type, and location. Hydrogen storage capabilities are explored, with suitable adsorption energies indicating favorable hydrogen adsorption. The desorption temperatures for hydrogen release vary across configurations, with notable enhancements in specific doped DWNT-C variants, suggesting potential applications in high-temperature hydrogen release. Overall, this comprehensive investigation provides valuable insights into the structural, electronic, optical, and hydrogen storage properties of BN and C nanotubes, laying the foundation for tailored applications in electronics and energy storage.

20.
J Colloid Interface Sci ; 664: 1021-1030, 2024 Jun 15.
Artigo em Inglês | MEDLINE | ID: mdl-38513402

RESUMO

Freshwater scarcity is one of the most critical issues worldwide, particularly in arid regions, stemming from population growth and climate change. Inspired by the hydrophilic bump structures of desert beetles, 1T-MoS2-based aerogel beads with porous structures and CaCl2-crystal loading (termed as MoAB-m@CaCl2-n) were prepared for freshwater harvesting. Metallic-phase MoS2 nanospheres exhibit excellent photothermal conversion abilities, facilitating solar-driven water desorption and evaporation. Owing to the synergistic effect of its localized surface features, hydrophilic groups, and dispersive CaCl2 particles, MoAB-2@CaCl2-2 efficiently harvests water from atmosphere with a superior moisture adsorption capacity (0.18-0.82 g g-1) at a wide range of relative humidity (10 %-70 %). Under one-sun illumination, MoAB-2@CaCl2-2 demonstrates an outstanding solar-driven water evaporation rate of 2.25 kg m-2h-1. The water evaporation rate from soil (water content = 20 %) is 1.19 kg m-2h-1, which is sufficient for sustainable freshwater generation from the soil in arid regions. More importantly, the multifunctional MoAB-2@CaCl2-2-based homemade freshwater generation prototype delivers a certain amount of water harvesting (0.99 g g-1 day-1) on a rainy day and provides an impressive daily freshwater yield (53.7 kg m-2) under natural sunlight. The integrated device exhibits excellent efficiency and practicality and offers a feasible method for freshwater harvesting in harsh environments.

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