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1.
ACS Appl Mater Interfaces ; 16(6): 7883-7893, 2024 Feb 14.
Artículo en Inglés | MEDLINE | ID: mdl-38299449

RESUMEN

Effective heat dissipation and real-time temperature monitoring are crucial for ensuring the long-term stable operation of modern, high-performance electronic products. This study proposes a silicon rubber polydimethylsiloxane (PDMS)-based nanocomposite with a rapid thermal response and high thermal conductivity. This nanocomposite enables both rapid heat dissipation and real-time temperature monitoring for high-performance electronic products. The reported material primarily consists of a thermally conductive layer (Al2O3/PDMS composites) and a reversible thermochromic layer (organic thermochromic material, graphene oxide, and PDMS nanocoating; OTM-GO/PDMS). The thermal conductivity of OTM-GO/Al2O3/PDMS nanocomposites reached 4.14 W m-1 K-1, reflecting an increase of 2200% relative to that of pure PDMS. When the operating temperature reached 35, 45, and 65 °C, the surface of OTM-GO/Al2O3/PDMS nanocomposites turned green, yellow, and red, respectively, and the thermal response time was only 30 s. The OTM-GO/Al2O3/PDMS nanocomposites also exhibited outstanding repeatability and maintained excellent color stability over 20 repeated applications.

2.
Polymers (Basel) ; 15(12)2023 Jun 17.
Artículo en Inglés | MEDLINE | ID: mdl-37376364

RESUMEN

This review provides an overview of microcapsule self-healing technology and its application in the field of cement-based materials, as well as future prospects. The presence of cracks and damage in cement-based structures during service has a significant impact on their lifespan and safety performance. Microcapsule self-healing technology shows promise in achieving self-healing by encapsulating healing agents within microcapsules, which are released upon damage to the cement-based material. The review starts by explaining the fundamental principles of microcapsule self-healing technology and explores various methods for preparing and characterizing microcapsules. It also investigates the influence of incorporating microcapsules on the initial properties of cement-based materials. Additionally, the self-healing mechanisms and effectiveness of microcapsules are summarized. Finally, the review discusses the future development directions for microcapsule self-healing technology, outlining potential areas for further research and advancement.

3.
Nanoscale ; 15(10): 4893-4898, 2023 Mar 09.
Artículo en Inglés | MEDLINE | ID: mdl-36779655

RESUMEN

All-inorganic metal halide perovskites are widely studied because of their excellent photoelectric properties. However, due to the toxicity of CsPbX3 (X = Cl, Br, I) perovskites, it is difficult to apply them on a large scale. The lead-free nature and air stability make Cs2SnX6 (X = Cl, Br, I) perovskites possible candidates to replace CsPbX3 perovskites. Herein, we report the perovskite crystals (PCs) based on Te(IV)-doped Cs2SnCl6: Cs2Sn1-xTexCl6. Cs2Sn1-xTexCl6 PCs showed yellow emission under a 365 nm ultraviolet lamp. The photoluminescence quantum yield (PLQY) of Cs2Sn0.94Te0.06Cl6 PCs was 57.09%, which was proposed to be from the triplet Te(IV) ion 3P1 → 1S0 self-trapping excitons (STE) recombination. The perovskite crystals can be used to fabricate light-emitting diodes (LEDs). The fiber paper prepared from aramid chopped fibers (ACFs) and polyphenylene sulfide (PPS) fibers showed a bright yellow light under 365 nm ultraviolet light after being post-processed with Cs2Sn1-xTexCl6 PCs solution. The ACFs/PPS compound fiber paper modified with Cs2Sn1-xTexCl6 PCs maintained exceptional optical properties and could be stored in air for more than 4500 h. The fluorescence performance of the modified ACFs/PPS compound fiber paper could be applied to fluorescence anti-counterfeiting. The modification strategy and the applications in this work will provide a good choice for studying the optical performance of perovskites and broaden the application of ACFs/PPS compound fiber paper.

4.
Environ Technol ; 44(27): 4188-4198, 2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-35608968

RESUMEN

Solar photothermal water evaporation technology has attracted attention owing to its promising applications in wastewater treatment and desalination for producing clean water. However, high-performance solar evaporators are still limited by the complex manufacturing process, less flexibility, intolerance to salt, high cost, and low water evaporation efficiency.In this study, composite fibre paper composed of waste tissue paper, aramid nanofibers, and polyaniline was prepared to produce clean water. The evaporator was designed to pump water through a cotton wick to the composite paper, which reduced heat loss and avoided the deposition of salt on the surface. The use of waste tissue paper solves the problem of waste disposal, increases the commercial value of waste tissue, and reduces production costs. The composite fibre paper exhibited broad-band light absorption of an average of 96%. The average evaporation rate of the solar evaporator was 1.43 kg m-2 h-1, and the photothermal conversion efficiency was 98.33% under 1 sun illumination. This solar evaporator is easily fabricated and is cost-effective, demonstrating the enormous potential for real-world wastewater treatment and desalination to produce clean water.


Asunto(s)
Nanofibras , Eliminación de Residuos , Agua
5.
RSC Adv ; 12(51): 33200-33206, 2022 Nov 15.
Artículo en Inglés | MEDLINE | ID: mdl-36425191

RESUMEN

The polychromatic phosphor with an apatite structure Ca2La3(SiO4)3F:0.15Tb3+,xSm3+ (CLSOF:0.15Tb3+,xSm3+) was synthesized via a solid-state route. The phase and morphology of the phosphor has been investigated by means of X-ray diffraction (XRD) and scanning electron microscopy (SEM). The structures of the as-prepared phosphor were verified by means of the Rietveld method. The optical performance was investigated thoroughly and the phosphors could emit multicolor light from short wavelengths to long wavelengths by gradually increasing the doping contents of samarium. All the results support that the energy transfer in CLSOF:0.15Tb3+,xSm3+ contributes to the color tunable property of the phosphor.

6.
Polymers (Basel) ; 14(17)2022 Aug 26.
Artículo en Inglés | MEDLINE | ID: mdl-36080566

RESUMEN

The heterogeneous Fenton system has drawn great attention in recent years due to its effective degradation of polluted water capability without limitation of the pH range and avoiding excess ferric hydroxide sludge. Therefore, simple chemical precipitation and vacuum filtration method for manufacturing the heterogeneous Fenton aramid nanofibers (ANFs)/ferrous oxalate (FeC2O4) composite membrane catalysts with excellent degradation of methylene blue (MB) is reported in the study. The morphology and structure of materials synthesized were characterized by scanning electron microscope (SEM), X-ray energy spectrum analysis (EDS), infrared spectrometer (FTIR), and X-ray diffraction (XRD) equipment. The 10 ppm MB degradation efficiency of composite catalyst and ferrous oxalate (FeC2O4) within 15 min were 94.5% and 91.6%, respectively. The content of methylene blue was measured by a UV-Vis spectrophotometer. Moreover, the dye degradation efficiency still could achieve 92% after five cycles, indicating the composite catalyst with excellent chemical stability and reusability. Simultaneously, the composite catalyst membrane can degrade not only MB but also rhodamine B (RB), orange II (O II), and methyl orange (MO). This study represents a new avenue for the fabrication of heterogeneous Fenton catalysts and will contribute to dye wastewater purification, especially in the degradation of methylene blue.

7.
ACS Nano ; 16(5): 8461-8471, 2022 05 24.
Artículo en Inglés | MEDLINE | ID: mdl-35504043

RESUMEN

Flexible pressure sensors have aroused extensive attention in health monitoring, human-computer interaction, soft robotics, and more, as a staple member of wearable electronics. However, a majority of traditional research focuses solely on foundational mechanical sensing tests and ordinary human-motion monitoring, ignoring its other applications in daily life. In this work, a paper-based pressure sensor is prepared by using MXene/bacterial cellulose film with three-dimensional isolation layer structure, and its sensing capability as a wearable sound detector has also been studied. The as-prepared device exhibits great comprehensive mechanical sensing performance as well as accurate detection of human physiological signals. As a sound detector, not only can it recognize different voice signals and sound attributes by monitoring movement of throat muscles, but also it will distinguish a variety of natural sounds through air pressure waves caused by sound transmission (also called sound waves), like the eardrum. Besides, it plays an important role in sound visualization technology because of the ability for capturing and presenting music signals. Moreover, millimeter-scale thickness, lightweight, and degradable raw materials make the sensor convenient and easy to carry, meeting requirements of environmental protection as well.


Asunto(s)
Dispositivos Electrónicos Vestibles , Humanos , Celulosa , Electrónica , Sonido , Movimiento (Física)
8.
Adv Mater ; 34(52): e2110608, 2022 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-35291047

RESUMEN

Flexible pressure sensors are one of the most important components in the fields of electronic skin (e-skin), robotics, and health monitoring. However, the application of pressure sensors in practice is still difficult and expensive due to the limited sensing properties and complex manufacturing process. The emergence of MXene, a red-hot member of the 2D nanomaterials, has brought a brand-new breakthrough for pressure sensing. Ti3 C2 Tx is the most popular studied MXene in the field of pressure sensing and shows good mechanical, electrical properties, excellent hydrophilicity, and extensive modifiability. It will ameliorate the properties of the sensitive layer and electrode layer of the pressure sensor, and further apply pressure sensing to many fields, such as e-skin flexibility. Herein, the preparation technologies, antioxidant methods, and properties of MXene are summarized. The design of MXene-based microstructures is introduced, including hydrogels, aerogels, foam, fabrics, and composite nanofibers. The mechanisms of MXene pressure sensors are further broached, including piezoresistive, capacitive, piezoelectric, triboelectric, and potentiometric transduction mechanism. Moreover, the integration of multiple devices is reviewed. Finally, the chance and challenge of pressure sensors improved by MXene smart materials in future e-skin and the Internet of Things are prospected.

9.
Heliyon ; 8(12): e12566, 2022 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-36619440

RESUMEN

Ba2La2.85-x Tb0.15Sm x (SiO4)3F (BLSOF:0.15Tb3+,xSm3+) is a polychromatic phosphor with an apatite structure that was manufactured through a solid-state process. X-ray diffraction (XRD) and a scanning electron microscope (SEM) were utilized to examine the phosphor's phase and morphology. Using the Rietveld technique, the as-prepared phosphor structure was validated. By progressively raising the doping contents of the samarium, the phosphors emitted multicoloured luminescence from short to long wavelengths as indicated by analysis of the optical performance. Overall, the data provide strong evidence that the transfer of energy in BLSOF:0.15Tb3+,xSm3+ is responsible for the phosphor's colour-tunable property.

10.
Molecules ; 26(19)2021 Sep 26.
Artículo en Inglés | MEDLINE | ID: mdl-34641374

RESUMEN

This paper reports the influence of submicron hydrophilic fibers on the hydration and microstructure of Portland cement paste. Submicron fibrillated cellulose (SMC) fibers was prepared by the acid hydrolysis of cotton fibers in H2SO4 solution (55% v/v) for 1.5 h at a temperature of 50 °C. The SMC fibers were added into cement with a dosage of 0.03 wt.%, and the effect of SMC on the hydration and microstructure of cement paste was investigated by calorimeter analysis, XRD, FT-IR, DSC-TG, and SEM. Microcrystalline cellulose (MCC) fibers were used as the contrast admixture with the same dosage in this study. The results show that the addition of SMC fibers can accelerate the cement hydration rate during the first 20 h of the hydration process and improve the hydration process of cement paste in later stages. These results are because the scale of SMC fibers more closely matches the size of the C-S-H gel compared to MCC fibers, given that the primary role of the SMC is to provide potential heterogeneous nucleation sites for the hydration products, which is conducive to an accelerated and continuous hydration reaction. Furthermore, the induction and bridging effects of the SMC fibers make the cement paste microstructure more homogeneous and compact.

11.
Nanotechnology ; 32(50)2021 Oct 11.
Artículo en Inglés | MEDLINE | ID: mdl-34547730

RESUMEN

Although the wearable strain sensors have received extensive research interest in recent years, it remains a huge challenge conforming the requirements in both of ultrahigh stretchability and high strain coefficient (gauge factor). Herein, a stretchable and flexible spandex fiber strain sensor coupled with carbon nanotubes (CNTs)/Ag nanoparticles (Ag NPs) that assembled through an efficient and large-scale layer-by layer self-assembly is presented. To ensure CNTs and Ag NPs can attach well to the spandex fiber without falling off, achieving high sensitivity under large tensile, sodium dodecyl benzene sulfonate, polyvinyl alcohol, and polystyrene sulfonic acid are introduced to improve the adhesion via the molecular entanglement and other interactions between them. Consequently, the strain sensor exhibits remarkable performance, such as an ultrahigh gauge factor of 58.5 in the low-strain range from 0% to 20%, a wide strain range (0%-200%), a fast response time of 42 ms and good working stability (>5000 stretching-releasing cycles). Subsequently, detailed mechanism of the sensor and its use in full range of human motion monitoring are further studied. It is worth noting that with the distinctive mechanism and structure, the special spandex fiber sensor is able to monitor minimum strain as low as 0.053%, showing tremendous prospect for the field of smart fabrics and wearable health care devices.

12.
RSC Adv ; 11(46): 28716-28722, 2021 Aug 23.
Artículo en Inglés | MEDLINE | ID: mdl-35478567

RESUMEN

As promising low-dimensional semiconductor materials, cesium lead halide (CsPbX3, X = Cl, Br, I) perovskite-like nanowires (NWs) can be widely applied to the field of semiconductor devices and integrated optoelectronics. Therefore, developing a facile and efficient synthesis method of cesium lead halide perovskite-like NWs can bring both fundamental and practical impacts to the field of optoelectronics. Here, we developed a synthesis strategy of all-inorganic cesium lead halide CsPbI3 perovskite-like NWs under catalyst-free, solution-phase, and low-temperature conditions. The synthesis strategy was designed such that no inert gas is required and thus enables the synthesis to be carried out in air, which significantly reduces temperature, steps, time, and cost required for the reaction. The as-synthesized NWs were 7 µm in length and 80-100 nm in diameter with ideal morphology. Most of the CsPbI3 NWs were crystallized in orthorhombic phases that were arranged orderly with a uniform growth direction. In addition, the CsPbI3 NWs showed a photoluminescence peak near 610 nm and the fluorescence lifetime was 7.34 ns. The photoluminescence mechanism of CsPbI3 NWs involves the self-trapping behaviour in the radiative recombination process. The composition of CsPbI3 NWs is highly related to the synthesis temperature. The facile synthesis strategy has opened up a novel path for the synthesis of perovskite-like NWs, laying the foundation for the application of nano-optoelectronic devices, fluorescent anti-counterfeiting, and fluorescent composite materials.

13.
Carbohydr Polym ; 248: 116753, 2020 Nov 15.
Artículo en Inglés | MEDLINE | ID: mdl-32919556

RESUMEN

As an indispensable component, separator is close related to electrochemical performance and safety of lithium-ion batteries (LIBs). However, the current widely applied polyolefin microporous separator impedes the development of high power LIBs due to poorer electrolyte wettability and inferior thermal stability. Herein, heat-resistant polyphenylene sulfide (PPS) fibers and cellulose fibers (CFs) are adopted to fabricate a novel composite separator (CFs/PPS) via a facile papermaking process. The as-prepared CFs/PPS separator exhibits higher porosity, improved electrolyte uptake and superior wettability. These boost its ionic conductivity and decrease interfacial resistance between CFs/PPS separator and electrode, which further endow battery with good rate capability. Moreover, in comparison to commercial polypropylene separator, CFs/PPS separator gives superior thermal stability, satisfactory mechanical strength, broader electrochemical window and more stable cycle performance. Accordingly, CFs/PPS composite separator is very promising for application in high power LIBs.

14.
Int J Biol Macromol ; 161: 122-131, 2020 Oct 15.
Artículo en Inglés | MEDLINE | ID: mdl-32512100

RESUMEN

In this paper, the electronspun Polylactic acid (PLA)/TiO2 nanofluids (nfs) fibrous membrane with good toughness, hydrophilicity and antibacterial activities are fabricated by taking full advantages of solvent-free TiO2 nfs with amphiphilicity and ionic conductivity. The resulting PLA/TiO2 nfs fibrous membrane exhibits excellent mechanical performance with a tensile strength and elongation at break of 3.68 MPa and 97.32 MPa at 5 wt% loading, respectively, which is 4 and 8 times higher than that of pure PLA, respectively. Additionally, TiO2 nfs can migrate onto the surface of PLA fibers during electrospun process, which significantly enhanced hydrophilicity, antistatic property, moisture sorption capacity and wicking properties of PLA fabrics. Meanwhile, the membrane also showed ultrafast water filtration of 3500 L m-2 h-1 driven by gravity force, which is 10-12 times higher than that of commercial ultrafiltration membrane. After ion-exchange reaction with salt solution, excellent antibacterial activity (against E. coli and S. aureus was 95% and 99.9%, respectively) and separation efficiency (above 90% on E. coli) of the obtained fabrics are also achieved. Overall, organic nfs are an idea candidate for fabricating hydrophilic PLA based biodegradable fabric that can be applied in contaminated water treatment, antibacterial textiles and biodegradable absorption materials.


Asunto(s)
Membranas Artificiales , Plásticos/química , Poliésteres/química , Antibacterianos/química , Antibacterianos/farmacología , Fenómenos Químicos , Técnicas de Química Sintética , Conductividad Eléctrica , Interacciones Hidrofóbicas e Hidrofílicas , Ensayo de Materiales , Permeabilidad , Plásticos/síntesis química , Solventes , Análisis Espectral , Resistencia a la Tracción , Titanio/química
15.
ACS Appl Mater Interfaces ; 12(9): 11204-11213, 2020 Mar 04.
Artículo en Inglés | MEDLINE | ID: mdl-32030971

RESUMEN

In view of the sustainable and environmentally friendly characteristics of solar energy, solar water evaporation has been identified as a promising approach to mitigate the global water crises. However, it is still a great challenge to develop a portable, flexible, scalable, and high-performance solar water evaporation material. Herein, a bilayer-structured solar water evaporation material consisting of a top multiwalled carbon nanotube (MWCNT) layer and a bottom polyphenylene sulfide/fibrillated cellulose (PPS/FC) paper was fabricated via a simple vacuum filtration technology for efficient solar water evaporation. The MWCNT layer performs as a light absorber with a high solar absorptance (∼93%) in the wavelength range from 400 to 1200 nm and good light-to-heat conversion capability, while the bottom layer (porous network-structured PPS/FC paper) exhibits excellent water transporting ability, high temperature stability, and good thermal insulating capability (0.0467 W m-1 K-1). Benefiting from the above advantages, an attractive water evaporation rate of 1.34 kg m-2 h-1 was achieved with near ∼95% efficiency under 1 sun irradiation (1 kW m-2). Moreover, the MWCNTs@PPS/FC paper maintains high solar evaporation efficiency after several cycles, indicating long-term durability and good reusability. Moreover, the collected clean water using the MWCNTs@PPS/FC paper from seawater of different salinities, simulated wastewater samples with different pH values or containing heavy metal ions, as well as industrial dyes, satisfy the drinkable water standard (defined by WHO), demonstrating excellent seawater desalination and wastewater purification capability. The advanced performances of the MWCNTs@PPS/FC paper could inspire novel paradigms of solar-driven water evaporation technologies in drinkable water collection.

16.
ACS Appl Mater Interfaces ; 11(34): 31291-31301, 2019 Aug 28.
Artículo en Inglés | MEDLINE | ID: mdl-31381287

RESUMEN

In this study, two novel composite membranes containing nanoscale ZIF-8 and polyphenylene sulfide (PPS) nonwoven fabric were prepared via hydrothermal (PPS-ZIF-8) and biomimetic mineralization (PPS-ZIF-8-BSA; BSA, bovine serum albumin) approaches. The biomimetic mineralization approach in particular was extremely rapid and mild, and crystalline ZIF-8 was coated on the PPS substrate in only a few seconds at room temperature. The maximum iodine adsorption capacities of the PPS-ZIF-8 and PPS-ZIF-8-BSA membranes were 2.51 and 2.07 g/g, respectively. The composite fibrous membranes were able to capture trace iodine vapor under differential pressures ranging from 0 to 1000 Pa without almost any iodine vapor leakage. The composite membranes can be applied in harsh environments because of the excellent stability of ZIF-8 and the PPS high-performance fibers. This study provides a promising strategy to fabricate novel adsorption materials for the collection of radioactive iodine during nuclear waste disposal.

17.
PLoS One ; 9(4): e94966, 2014.
Artículo en Inglés | MEDLINE | ID: mdl-24736660

RESUMEN

Patterns of biomass and carbon (C) storage distribution across Chinese pine (Pinus tabulaeformis) natural secondary forests are poorly documented. The objectives of this study were to examine the biomass and C pools of the major ecosystem components in a replicated age sequence of P. tabulaeformis secondary forest stands in Northern China. Within each stand, biomass of above- and belowground tree, understory (shrub and herb), and forest floor were determined from plot-level investigation and destructive sampling. Allometric equations using the diameter at breast height (DBH) were developed to quantify plant biomass. C stocks in the tree and understory biomass, forest floor, and mineral soil (0-100 cm) were estimated by analyzing the C concentration of each component. The results showed that the tree biomass of P. tabulaeformis stands was ranged from 123.8 Mg·ha-1 for the young stand to 344.8 Mg·ha-1 for the mature stand. The understory biomass ranged from 1.8 Mg·ha-1 in the middle-aged stand to 3.5 Mg·ha-1 in the young stand. Forest floor biomass increased steady with stand age, ranging from 14.9 to 23.0 Mg·ha-1. The highest mean C concentration across the chronosequence was found in tree branch while the lowest mean C concentration was found in forest floor. The observed C stock of the aboveground tree, shrub, forest floor, and mineral soil increased with increasing stand age, whereas the herb C stock showed a decreasing trend with a sigmoid pattern. The C stock of forest ecosystem in young, middle-aged, immature, and mature stands were 178.1, 236.3, 297.7, and 359.8 Mg C ha-1, respectively, greater than those under similar aged P. tabulaeformis forests in China. These results are likely to be integrated into further forest management plans and generalized in other contexts to evaluate C stocks at the regional scale.


Asunto(s)
Biomasa , Carbono , Ecosistema , Bosques , Pinus , China , Geografía , Minerales/química , Suelo/química
18.
Chemphyschem ; 13(14): 3320-9, 2012 Oct 08.
Artículo en Inglés | MEDLINE | ID: mdl-22763917

RESUMEN

A series of metal-free organic donor-π bridge-acceptor dyes are studied computationally using density functional theory (DFT) and time-dependent DFT (TDDFT) approaches to explore their potential performances in dye-sensitized solar cells (DSSCs). Taking triphenylamine (TPA) and cyanoacrylic acid moieties as donor and acceptor units, respectively, the effects of different substituents of the π linkers in the TPA-based dyes on the energy conversion efficiency of the DSSCs are theoretically evaluated through optimized geometries, charge distributions, electronic structures, simulated absorption spectra, and free energies of injection. The results show that the molecular orbital energy levels and electron-injection driving forces of the TPA dyes can be tuned by the introduction of substituents with different electron-withdrawing or -donating abilities. The electron-withdrawing substituent always lowers the energies of both frontier orbitals, while the electron-donating one heightens them simultaneously. The efficiency trend of these TPA derivatives as sensitizers in DSSCs is also predicted by analyzing the light-harvesting efficiencies and the free energies of injection. The following substituents are shown to increase the efficiency of the dye: OMe, OEt, OHe, and OH.


Asunto(s)
Aminas/química , Suministros de Energía Eléctrica , Colorantes Fluorescentes/química , Teoría Cuántica , Cianoacrilatos/química , Estructura Molecular , Factores de Tiempo
19.
J Mol Graph Model ; 36: 10-9, 2012 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-22503858

RESUMEN

The quantitative structure-property relationship (QSPR) studies were performed between molecular structures and impact sensitivity for a diverse set of nitro energetic compounds based on three-dimensional (3D) descriptors. The entire set of 156 compounds was divided into a training set of 127 compounds and a test set of 29 compounds according to Kennard and Stones algorithm. Multiple linear regression (MLR) analysis was employed to select the best subset of descriptors and to build linear models; while nonlinear models were developed by means of artificial neural network (ANN). The obtained models with ten descriptors involved show good predictive power for the test set: a squared correlation coefficient (R²) of 0.7222 and a standard error of estimation (s) of 0.177 were achieved by the MLR model; while by the ANN model, R² and s were 0.8658 and 0.130, respectively. Therefore, the proposed models can be used to predict the impact sensitivity of new nitro compounds for engineering.


Asunto(s)
Redes Neurales de la Computación , Nitrocompuestos/química , Relación Estructura-Actividad Cuantitativa , Algoritmos , Humanos , Modelos Lineales
20.
J Mol Model ; 18(5): 1767-77, 2012 May.
Artículo en Inglés | MEDLINE | ID: mdl-21833824

RESUMEN

The molecular structures and absorption spectra of triphenylamine dyes containing different numbers of anchoring groups (S1-S3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated geometries indicate that strong conjugation is formed in the dyes. The interfacial charge transfer between the TiO(2) electrode and S1-S3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π → π* transitions according to the qualitative agreement between the experimental and calculated results. The effect of anchoring group number on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed.


Asunto(s)
Compuestos de Anilina/química , Colorantes/química , Simulación por Computador , Técnicas Electroquímicas , Electrodos , Electrones , Modelos Moleculares , Estructura Molecular , Teoría Cuántica , Energía Solar , Termodinámica , Titanio/química
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