Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 49
Filtrar
Más filtros

Banco de datos
País/Región como asunto
Tipo del documento
País de afiliación
Intervalo de año de publicación
1.
Small ; : e2403984, 2024 Jul 14.
Artículo en Inglés | MEDLINE | ID: mdl-39004845

RESUMEN

Nanomaterials are widely used in many fields for their unique physical and chemical properties and especially demonstrate irreplaceability in energy storage systems. In this paper, a novel composite of copper sulfide with hypha-like core-shell nano-structure is synthesized by in situ phase inversion method, which serves as high stability negative electrode materials of zinc-ion batteries (ZIBs). The unique structure facilitates efficient electron and ion transport, enhances the kinetics of electrochemical reactions, and effectively suppresses the undesired expansion and decomposition of transition metal compounds. As a result, the half battery exhibits high specific capacity (250.2 mAh g-1 at 0.1 A g-1), reliable rate performance, and cycle stability (98.3 mAh g-1 at 1 A g-1 after 500 cycles). Additionally, when assembled with ZnxMnO2 positive to form a full battery, it demonstrates good cycling capacity at an intermediate current density of 2 A g-1, while maintaining excellent structural stability over 5,000 cycles (61% retention).

2.
Langmuir ; 40(6): 3142-3153, 2024 Feb 13.
Artículo en Inglés | MEDLINE | ID: mdl-38307628

RESUMEN

Chromium is a multivalent metal with great development in the energy storage field because it can effectively improve the electrochemical performance of the material. However, chromium(VI) is soluble in water and toxic, which causes serious metal pollution in the environment. In addition, nanoplastics are difficult to degrade and easy to accumulate, which is an urgent environmental problem to be solved. Therefore, we choose Zea mays to absorb chromium ions, nanopolystyrene, nanocarboxylic polystyrene, and their complexes, which can coordinate and decompose with various polymers in Z. mays, and produce coordination, conjugation, mixed valence, and adjacent group effects. Due to the above effects, the UV-vis spectrum of the material is blueshifted; the X-ray photoelectron spectroscopy peaks of Cr 2p have a chemical shift; the pore structure is optimized; the graphitization degree is improved; the content of N, O, and Cr in the material increases; and the elements are evenly distributed. The series of optimization processes makes the electrodes exhibit excellent electrochemical performance in both supercapacitors and lithium-ion batteries. At 0.5 A·g-1, the specific capacitance of the electrode reaches 490 F·g-1. After 10,000 cycles, its specific capacitance remains at 429.3 F·g-1, and the Coulombic efficiency is 89.9%. In lithium-ion batteries, the initial discharging capacity of the electrode is 1071.7 mAh·g-1 at 0.05 A·g-1. After 5000 cycles, its specific capacity can still reach 242 mAh·g-1 at 0.2 A·g-1, and the Coulombic efficiency is above 95%.

3.
Vet Res ; 55(1): 82, 2024 Jun 27.
Artículo en Inglés | MEDLINE | ID: mdl-38937820

RESUMEN

Respiratory diseases constitute a major health problem for ruminants, resulting in considerable economic losses throughout the world. Parainfluenza type 3 virus (PIV3) is one of the most important respiratory pathogens of ruminants. The pathogenicity and phylogenetic analyses of PIV3 virus have been reported in sheep and goats. However, there are no recent studies of the vaccination of sheep or goats against PIV3. Here, we developed a purified inactivated ovine parainfluenza virus type 3 (OPIV3) vaccine candidate. In addition, we immunized sheep with the inactivated OPIV3 vaccine and evaluated the immune response and pathological outcomes associated with OPIV3 TX01 infection. The vaccinated sheep demonstrated no obvious symptoms of respiratory tract infection, and there were no gross lesions or pathological changes in the lungs. The average body weight gain significantly differed between the vaccinated group and the control group (P < 0.01). The serum neutralization antibody levels rapidly increased in sheep post-vaccination and post-challenge with OPIV3. Furthermore, viral shedding in nasal swabs and viral loads in the lungs were reduced. The results of this study suggest that vaccination with this candidate vaccine induces the production of neutralizing antibodies and provides significant protection against OPIV3 infection. These results may be helpful for further studies on prevention and control strategies for OPIV3 infections.


Asunto(s)
Infecciones por Respirovirus , Enfermedades de las Ovejas , Vacunas de Productos Inactivados , Vacunas Virales , Animales , Ovinos , Infecciones por Respirovirus/veterinaria , Infecciones por Respirovirus/prevención & control , Infecciones por Respirovirus/virología , Infecciones por Respirovirus/inmunología , Vacunas de Productos Inactivados/inmunología , Enfermedades de las Ovejas/prevención & control , Enfermedades de las Ovejas/virología , Enfermedades de las Ovejas/inmunología , Vacunas Virales/inmunología , Respirovirus/inmunología , Inmunogenicidad Vacunal , Vacunación/veterinaria
4.
BMC Vet Res ; 20(1): 209, 2024 May 18.
Artículo en Inglés | MEDLINE | ID: mdl-38760785

RESUMEN

BACKGROUND: Bovine coronavirus (BCoV) is implicated in severe diarrhea in calves and contributes to the bovine respiratory disease complex; it shares a close relationship with human coronavirus. Similar to other coronaviruses, remarkable variability was found in the genome and biology of the BCoV. In 2022, samples of feces were collected from a cattle farm. A virus was isolated from 7-day-old newborn calves. In this study, we present the genetic characteristics of a new BCoV isolate. The complete genomic, spike protein, and nucleocapsid protein gene sequences of the BCoV strain, along with those of other coronaviruses, were obtained from the GenBank database. Genetic analysis was conducted using MEGA7.0 and the Neighbor-Joining (NJ) method. The reference strains' related genes were retrieved from GenBank for comparison and analysis using DNAMAN. RESULTS: The phylogenetic tree and whole genome consistency analysis showed that it belonged to the GIIb subgroup, which is epidemic in Asia and America, and was quite similar to the Chinese strains in the same cluster. Significantly, the S gene was highly consistent with QH1 (MH810151.1) isolated from yak. This suggests that the strain may have originated from interspecies transmission involving mutations of wild strains. The N gene was conserved and showed high sequence identity with the epidemic strains in China and the USA. CONCLUSIONS: Genetic characterization suggests that the isolated strain could be a new mutant from a wild-type lineage, which is in the same cluster as most Chinese epidemic strains but on a new branch.


Asunto(s)
Enfermedades de los Bovinos , Infecciones por Coronavirus , Coronavirus Bovino , Genoma Viral , Filogenia , Animales , Bovinos , Coronavirus Bovino/genética , Coronavirus Bovino/aislamiento & purificación , China/epidemiología , Enfermedades de los Bovinos/virología , Enfermedades de los Bovinos/epidemiología , Infecciones por Coronavirus/veterinaria , Infecciones por Coronavirus/virología , Infecciones por Coronavirus/epidemiología , Heces/virología , Glicoproteína de la Espiga del Coronavirus/genética , Animales Recién Nacidos
5.
Microb Pathog ; 181: 106155, 2023 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-37301331

RESUMEN

Type I interferon has great broad-spectrum antiviral ability and immunomodulatory function, and its receptors are expressed in almost all types of cells. Bovine viral diarrhea virus (BVDV) is an important pathogen causing significant economic losses in cattle. In this study, a recombinant expression plasmid carrying bovine interferon-α(BoIFN-α)gene was constructed and transformed into E. coli BL21 (DE3) competent cells. SDS-PAGE and Westernblotting analysis showed that the recombinant BoIFN-α protein (rBoIFN-α) was successfully expressed. It is about 36KD and exists in the form of inclusion body. When denatured, purified and renatured rBoIFN-α protein stimulated MDBK cells, the expression of interferon stimulating genes (ISGs) such as ISG15, OAS1, IFIT1, Mx1 and IFITM1 were significantly up-regulated, and reached the peak at 12 h (P< 0.001). MDBK cells were infected with BVDV with moi of 0.1 and 1.0, respectively. The virus proliferation was observed after pretreatment with rBoIFN-α protein and post-infection treatment. The results showed that the denatured, purified and renatured BoIFN-α protein had good biological activity and could inhibit the replication of BVDV in MDBK cells in vitro, which provided a basis for BoIFN-α as an antiviral drug, immune enhancer and clinical application of BVDV.


Asunto(s)
Virus de la Diarrea Viral Bovina , Interferón Tipo I , Animales , Bovinos , Escherichia coli , Interferón-alfa/genética , Interferón-alfa/farmacología , Interferón-alfa/metabolismo , Antivirales/uso terapéutico , Interferón Tipo I/metabolismo , Virus de la Diarrea Viral Bovina/genética , Proteínas Recombinantes/genética , Proteínas Recombinantes/farmacología , Proteínas Recombinantes/metabolismo
6.
Phys Chem Chem Phys ; 25(37): 25465-25479, 2023 Sep 27.
Artículo en Inglés | MEDLINE | ID: mdl-37712300

RESUMEN

Developing non-fullerene acceptors (NFAs) by modifying the backbone, side chains and end groups is the most important strategy to improve the power conversion efficiency of organic solar cells (OSCs). Among numerous developed NFAs, Y6 and its derivatives are famous NFAs in the OSC field due to their good performance. Herein, in order to understand the mechanism of tuning the photovoltaic performance by modifying the Y6's center backbone, π-spacer and side-chains, we selected the PM6:Y6 OSC as a reference and systematically studied PM6:AQx-2, PM6:Y6-T, PM6:Y6-2T, PM6:Y6-O, PM6:Y6-1O and PM6:Y6-2O OSC systems based on extensive quantum chemistry calculations. The results indicate that introducing quinoxaline to substitute thiadiazole in the backbone induces a blue-shift of absorption spectra, reduces the charge transfer (CT) distance (Δd) and average electrostatic potential (ESP), and increases the singlet-triplet energy gap (ΔEST), CT excitation energy and the number of CT states in low-lying excitations. Inserting thienyl and dithiophenyl as π spacers generates a red-shift of absorption spectra, enlarges Δd and average ESP, and reduces ΔEST and the number of CT states. Introducing furo[3,2-b]furan for substituting one thieno[3,2-b]thiophene unit in the Y6's backbone causes a red-shift of absorption spectra and increases ΔEST, Δd and average ESP as well as CT excitation energy. Introducing alkoxyl as a side chain results in a blue-shift of absorption spectra, and increases ΔEST, Δd, average ESP, CT excitation energy and the number of CT states. The rate constants calculated using Marcus theory suggest that all the molecular modifications of Y6 reduce the exciton dissociation and charge recombination rates at the heterojunction interface, while introducing furo[3,2-b]furan and alkoxyl enlarges CT rates.

7.
Langmuir ; 38(28): 8585-8594, 2022 07 19.
Artículo en Inglés | MEDLINE | ID: mdl-35793566

RESUMEN

The water body environment is related to ecological and human health. Adsorption is an effective means to remove pollutants from water bodies. Currently, the common adsorbents suffer from disadvantages such as structural instability and poor adsorption performance under acidic conditions, which not only affect the adsorption efficiency but also cause secondary pollution of water bodies. In this study, a novel aminated multiwalled carbon nanotube-doped flower-like nanocomposite was designed, where the anionic or neutral groups were protonated under acidic conditions, and it displayed a higher adsorption capacity for dyes by ion exchange, represented by methylene blue (MB) and rhodamine B (RB). WSe2 in the composite increases its adsorption sites. The adsorption efficiency of pollutants in acidic wastewater was enhanced while avoiding secondary contamination. The synthesized composites showed maximum adsorptions of 27.55 and 27.47 mg/g for MB and RB, respectively. The current work offers a novel approach to treating acidic wastewater.


Asunto(s)
Nanotubos de Carbono , Contaminantes Químicos del Agua , Adsorción , Colorantes/química , Humanos , Cinética , Fenómenos Magnéticos , Azul de Metileno/química , Nanotubos de Carbono/química , Aguas Residuales , Agua , Contaminantes Químicos del Agua/análisis
8.
BMC Vet Res ; 18(1): 295, 2022 Jul 29.
Artículo en Inglés | MEDLINE | ID: mdl-35906644

RESUMEN

BACKGROUND: The outbreak of Lumpy skin disease (LSD) in cattle caused by LSD virus (LSDV) was first reported in August 2019 in China. Since then, several LSD outbreaks have been reported in seven different provinces of China. Until now, several Lumpy skin disease virus (LSDV) strains from China have been reported and sequenced including LSDV/Xinjiang/2019 (MN598005.1), China/GD01/2020 (MW355944.1), and LSDV/Hongkong/2021 (MW732649.1). In October 2020, more than 1,700 cattle imported from Chile arrived in Xilingol, Inner Mongolia, and were diagnosed with LSD. Currently, limited data on the origin of the virus is available. METHODS: Nucleotide sequences of the ORF11, ORF36, ORF74, ORF117, ORF126 genes and the complete genome of LSDV strains and isolates were downloaded from NCBI database. MEGA7.0 was used to perform phylogenetic analysis with Neighbor-Joining (NJ). DNASTAR software is used to analyze homologous comparison analysis with related genes of reference strains included in Genbank. RESULTS: Compared with other strains isolated from China, the results of full genome sequence analysis showed the LSDV/NMG/2020 strain belonged to the recombinant strains. The LSDV/NMG/2020 strain is different from the current LSDV field isolates in Africa, the Middle East, Europe, and the newly emerged LSDV Russia variants. Based on the identities of P32, RPO30, EEV, GPCR and LSDV117 genes (99.8%, 99%, 99.8%, 99% and 98.7%), the sub-cluster recombinant containing LSDV/NMG/2020 strain is phylogenetically closer to the Russia strain (Saratov/2017). CONCLUSIONS: In this study, we reported a new isolated LSDV strain named LSDV/NMG/2020. The results of genomic characterization and phylogenetic analysis demonstrated that the LSDV/NMG/2020 isolate was a vaccine-like recombinant strain.


Asunto(s)
Enfermedades de los Bovinos , Dermatosis Nodular Contagiosa , Virus de la Dermatosis Nodular Contagiosa , Animales , Bovinos , Enfermedades de los Bovinos/epidemiología , Brotes de Enfermedades/veterinaria , Dermatosis Nodular Contagiosa/epidemiología , Filogenia
9.
Microb Pathog ; 154: 104854, 2021 May.
Artículo en Inglés | MEDLINE | ID: mdl-33757898

RESUMEN

Caprine parainfluenza virus type 3 (CPIV3) was first identified in goats named JS2013 in China. In 2019, a sheep herd broke a disease with respiratory disease in Hebei province, China. In order to confirm the pathogen of the disease, the nasal swabs, stool swabs and blood samples were collected from the sheep. Virus isolation was performed on MDBK cells and identification was conducted by RT-PCR. The complete genome of the isolate was sequenced and phylogenetic analyzed. In order to evaluate the pathogenicity of the virus, five seronegative sheep were experimental infected with the virus suspension. The phylogenetic analyses based on the complete genome and the M gene indicated that the isolate strain was distinguished distinct from previously reported CPIV3 lineage of JS2013. The virus-inoculated sheep displayed the syndrome with depression, cough, and fever. Virus shedding were detected by RT-PCR from nasal swabs. All infected showed virus shedding during 2 - 21dpi and viremia could be detected in serum samples. Gross pathological assessment of sheep in infected group showed gross lesion in the lungs. Histopathological observation results indicated that lungs had mild to moderate interstitial pneumonia, with thickened alveolar walls, decreased alveolar space, and increased amounts of inflammatory cells infiltration. This is the first report of pathogenicity of the novel lineage of sheep-derived CPIV3. The results would be helpful for further studies on the prevention and control strategies for CPIV3 infections in goat and sheep.


Asunto(s)
Enfermedades de las Cabras , Infecciones por Respirovirus , Enfermedades de las Ovejas , Animales , China , Cabras , Virus de la Parainfluenza 3 Humana/genética , Filogenia , Infecciones por Respirovirus/veterinaria , Ovinos , Virulencia
10.
J Org Chem ; 86(9): 6918-6926, 2021 05 07.
Artículo en Inglés | MEDLINE | ID: mdl-33852298

RESUMEN

The highly regioselective N-alkylation reaction of 2-pyridones was achieved through hydrazone chemistry, especially for substrates with bulky secondary alkyl groups. Described herein is a copper-catalyzed coupling reaction of pyridone derivatives with tosylhydrazones.


Asunto(s)
Cobre , Piridonas , Catálisis , Estructura Molecular
11.
J Phys Chem A ; 124(18): 3626-3635, 2020 May 07.
Artículo en Inglés | MEDLINE | ID: mdl-32282201

RESUMEN

Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structure-related properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells.

12.
Biochem Biophys Res Commun ; 508(1): 295-301, 2019 01 01.
Artículo en Inglés | MEDLINE | ID: mdl-30502089

RESUMEN

Gliomas are the most common primary malignant brain tumor in adults. Although these tumors are aggressive and frequently lethal, there are currently few therapeutic approaches available to prolong patient survival. MicroRNAs play important roles in regulating the expression of genes that control diverse cellular processes. Here, we investigated the expression and function of miR-139-3p in gliomas using clinical specimens, cultured cells, and a mouse xenograft tumor model. We found that miR-139-3p expression is markedly lower in human glioma tissues than in normal brain tissues. We identified melanoma differentiation-associated gene-9 (MDA-9)/syntenin, an adaptor protein implicated in tumor metastasis, as a novel direct target of miR-139-3p and showed that syntenin mRNA and miR-139-3p levels were inversely correlated in clinical specimens (r = -0.6817, P = 0.0002). Overexpression of miR-139-3p in human glioma cell lines inhibited cell proliferation, migration, and invasion, and these effects were rescued by co-transfection with syntenin. Our results indicate that miR-139-3p plays a significant role in controlling behaviors associated with the malignant progression of gliomas, and we identify the miR-139-3p-syntenin axis as a potential therapeutic target for glioma.


Asunto(s)
Movimiento Celular/genética , Glioma/genética , Glioma/terapia , MicroARNs/genética , Sinteninas/biosíntesis , Sinteninas/genética , Línea Celular Tumoral , Proliferación Celular/genética , Glioma/metabolismo , Glioma/patología , Humanos , Sinteninas/metabolismo
13.
J Phys Chem A ; 123(18): 4034-4047, 2019 May 09.
Artículo en Inglés | MEDLINE | ID: mdl-30986060

RESUMEN

Molecular engineering is significantly important for developing electron donor and acceptor materials of active layers in organic photovoltaics (OPVs). The OPVs based on halogenated donors frequently produced high power conversion efficiencies. Here, based upon density functional theory calculations with optimally tuned range separation parameters and solid polarization effects, we studied the effects of donor halogenation on molecular geometries, electronic structures, excitation, and spectroscopic properties for F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6) monomers and the complexes with C60 as well as the photoinduced direct charge transfer (CT), exciton dissociation (ED), and charge recombination (CR) processes that were described by rate constants calculated using Marcus theory. The tiny differences of the molecular orbital energy gap, excitation, and spectroscopic properties of F nZnPc ( n = 0, 4, 8, 16) and Cl nSubPc ( n = 0, 6) monomers suggest that halogenation cannot effectively tune the electronic and optical gap but the significant decrease of molecular orbital energies support the idea that halogenation has a remarkable influence on the energy level alignment at heterojunction interfaces. The halogenation also enhances intermolecular binding energies between C60 and donors and increases the CT excitation energies of donor/C60 complexes, which are favorable for improving open circuit voltage. Furthermore, for F nZnPc/C60 ( n = 0, 4, 8, 16) and SubPc/C60 ( n = 0, 6) complexes, the CR rates dramatically decrease (several orders) with increasing number of halogen atoms (except for F16ZnPc/C60), meaning suppression of CR processes by halogenation. As for the special case of F16ZnPc/C60, it underlines the importance of fluorination degree in molecular design of donor materials. This study provides a theoretical understanding of the halogenation effects of donors in OPVs and may be helpful in molecular design for electron donor materials.

14.
J Phys Chem A ; 121(13): 2655-2664, 2017 Apr 06.
Artículo en Inglés | MEDLINE | ID: mdl-28319383

RESUMEN

Novel dye sensitizers are highly expected in the development of dye-sensitized solar cells (DSSCs) because dye sensitizers can significantly affect the power conversion efficiency (PCE). Here, the molecular docking strategy is applied to design panchromatic dye sensitizers for DSSCs to improve light-harvesting efficiency covering the full solar spectrum. Considering the broad absorption bands of tetraanthracenylporphyrins (TAnPs) and tetraazuleneporphyrins (TAzPs), based upon porphyrin dye sensitizer YD2-o-C8, the panchromatic dye sensitizers coded as H2(TAnP)-α, H2(TAzP)-γ, H2(TAzP)-ε, and H2(TAzP)-δ are designed by the substitution of the porphyrin-ring in YD2-o-C8 with TAnPs and TAzPs moieties at different positions. The geometries, electronic structures, and excitation properties of the designed dye sensitizers are investigated using density functional theory (DFT) and time-dependent DFT methods. The analysis of geometries, conjugation lengths, electronic structures, absorption spectra, transition configurations, exciton binding energies, and free energy variations for electron injection and dye regeneration supports that the designed molecules are effective to be applied as potential candidates of dye sensitizers for DSSCs. Among the designed dye sensitizers, H2(TAzP)-γ and H2(TAnP)-α must have the better performance in DSSCs.

15.
J Org Chem ; 81(5): 2166-73, 2016 Mar 04.
Artículo en Inglés | MEDLINE | ID: mdl-26821090

RESUMEN

Reported herein is a Rh-catalyzed redox-neutral annulation of primary benzamides with diazo compounds, representing an efficient and economic protocol to isoquinolinones. The procedure exhibited good functional group tolerability, scalability, and regioselectivity, obviating the need for oxidants, and only environmentally benign N2 and H2O were released. Further utilization of the method provided an alternative route to functionalized isoquinolines.

16.
Org Biomol Chem ; 13(35): 9186-9, 2015 Sep 21.
Artículo en Inglés | MEDLINE | ID: mdl-26264530

RESUMEN

A Rh(iii)-catalyzed cyclization of azoles with alkynes has been developed. A variety of azole-fused-pyridines were obtained in good to excellent yields and regioselectivity. Both the C5 and the C4 position of azoles were suitable for the reaction.


Asunto(s)
Alquinos/química , Azoles/química , Piridinas/química , Piridinas/síntesis química , Rodio/química , Catálisis , Ciclización
17.
Int J Mol Sci ; 16(11): 27707-20, 2015 Nov 19.
Artículo en Inglés | MEDLINE | ID: mdl-26610469

RESUMEN

Dye sensitizers can significantly affect power conversion efficiency of dye-sensitized solar cells (DSSCs). Porphyrin-based dyes are promising sensitizers due to their performances in DSSCs. Here, based upon a N-fused carbazole-zinc porphyrin-free-base porphyrin triad containing an ethynyl-linkage (coded as DTBC), the novel porphyrin dyes named DTBC-MP and DTBC-TP were designed by varying the porphyrin-free-base units in the π conjugation of DTBC in order to study the effect of porphyrin-free-base in the modification of electronic structures and related properties. The calculated results indicate that, the extension of the conjugate bridge with the porphyrin-free-base unit results in elevation of the highest occupied molecular orbital (HOMO) energies, decrease of the lowest unoccupied molecular orbital (LUMO) energies, reduction of the HOMO-LUMO gap, red-shift of the absorption bands, and enhancement of the absorbance. The free energy changes demonstrate that introducing more porphyrin-free-base units in the conjugate bridge induces a faster rate of electron injection. The transition properties and molecular orbital characters suggest that the different transition properties might lead to a different electron injection mechanism. In terms of electronic structure, absorption spectra, light harvesting capability, and free energy changes, the designed DTBC-TP is a promising candidate dye sensitizer for DSSCs.


Asunto(s)
Carbazoles/química , Metaloporfirinas/química , Modelos Teóricos , Modelos Moleculares
18.
J Chem Phys ; 141(23): 234705, 2014 Dec 21.
Artículo en Inglés | MEDLINE | ID: mdl-25527955

RESUMEN

The adsorption of α-cyanoacrylic acid (CAA) on anatase TiO2 (101) and (001) surfaces, including adsorption energies, structures, and electronic properties, have been studied by means of density functional theory calculations in connection with ultrasoft pseudopotential and generalized gradient approximation based upon slab models. The most stable structure of CAA on anatase TiO2 (101) surface is the dissociated bidentate configuration where the cyano N and carbonyl O bond with two adjacent surface Ti atoms along [010] direction and the dissociated H binds to the surface bridging O which connects the surface Ti bonded with carbonyl O. While for the adsorption of CAA on (001) surface, the most stable structure is the bidentate configuration through the dissociation of hydroxyl in carboxyl moiety. The O atoms of carboxyl bond with two neighbor surface Ti along [100] direction, and the H from dissociated hydroxyl interacts with surface bridging O, generating OH species. The adsorption energies are estimated to be 1.02 and 3.25 eV for (101) and (001) surfaces, respectively. The analysis of density of states not only suggests the bonds between CAA and TiO2 surfaces are formed but also indicates that CAA adsorptions on TiO2 (101) and (001) surfaces provide feasible mode for photo-induced electron injection through the interface between TiO2 and CAA. This is resulted from that, compared with the contribution of CAA orbitals in valence bands, the conduction bands which are mainly composed of Ti 3d orbitals have remarkable reduction of the component of CAA orbitals.

19.
ACS Nano ; 18(4): 2611-2648, 2024 Jan 30.
Artículo en Inglés | MEDLINE | ID: mdl-38221745

RESUMEN

"Fast-charging" lithium-ion batteries have gained a multitude of attention in recent years since they could be applied to energy storage areas like electric vehicles, grids, and subsea operations. Unfortunately, the excellent energy density could fail to sustain optimally while lithium-ion batteries are exposed to fast-charging conditions. In actuality, the crystal structure of electrode materials represents the critical factor for influencing the electrode performance. Accordingly, employing anode materials with low diffusion barrier could improve the "fast-charging" performance of the lithium-ion battery. In this Review, first, the "fast-charging" principle of lithium-ion battery and ion diffusion path in the crystal are briefly outlined. Next, the application prospects of "fast-charging" anode materials with various crystal structures are evaluated to search "fast-charging" anode materials with stable, safe, and long lifespan, solving the remaining challenges associated with high power and high safety. Finally, summarizing recent research advances for typical "fast-charging" anode materials, including preparation methods for advanced morphologies and the latest techniques for ameliorating performance. Furthermore, an outlook is given on the ongoing breakthroughs for "fast-charging" anode materials of lithium-ion batteries. Intercalated materials (niobium-based, carbon-based, titanium-based, vanadium-based) with favorable cycling stability are predominantly limited by undesired electronic conductivity and theoretical specific capacity. Accordingly, addressing the electrical conductivity of these materials constitutes an effective trend for realizing fast-charging. The conversion-type transition metal oxide and phosphorus-based materials with high theoretical specific capacity typically undergoes significant volume variation during charging and discharging. Consequently, alleviating the volume expansion could significantly fulfill the application of these materials in fast-charging batteries.

20.
J Food Sci ; 89(2): 1187-1195, 2024 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-38204435

RESUMEN

Inosine could potentially become a novel antibacterial agent against Alicyclobacillus acidoterrestris as low doses of inosine can prevent its contamination. However, until now the antibacterial mechanism of inosine targeting A. acidoterrestris is still unknown. In this study, to unravel the mechanism of inosine against A. acidoterrestris puzzle, the effects of inosine on bacterial surface hydrophobicity, intracellular protein content, cell membrane damage extent, and permeability of the A. acidoterrestris were investigated. The results showed that inosine can effectively inhibit the growth and reproduction of A. acidoterrestris by destroying the integrity of cell membrane and increasing its permeability, causing the leakage of intracellular nutrients. Furthermore, the interaction networks of inosine target proteins were analyzed. The interaction networks further revealed that damage to bacterial cell membranes might be relevant to inosine's effect on bacterial DNA replication and cell energy metabolism through regulating nucleotide synthesis and metabolism and the activity of translation initiation factors. Finally, the antibacterial mechanism of inosine against A. acidoterrestris was proposed.


Asunto(s)
Alicyclobacillus , Antibacterianos , Antibacterianos/farmacología , Alicyclobacillus/genética , Esporas Bacterianas
SELECCIÓN DE REFERENCIAS
DETALLE DE LA BÚSQUEDA