Search Results (122)

We systematically investigated the parent anthracene (abbreviated as en-1, C₁₄H₁₀) and three N,N′-disubstituted derivatives: the 1,5-diethylanthracene (en-2, C₁₈H₁₈), the 1,5-divinylanthracene (en-3, C₁₈H₁₄), and the 1,5-diphenylanthracene (en-4, C₂₆H₁₈), using a rigorous density functional theory (DFT)/time-dependent density functional theory (TD-DFT) approach. Following full geometric optimization and frequency validation (no imaginary frequencies), frontier molecular orbital analysis revealed an inverse correlation between conjugation extent and the HOMO-LUMO energy gap. Electrostatic potential (ESP) analysis further indicated a progressive increase in surface potential variance upon substitution, reflecting charge redistribution. TD-DFT calculations yielded vertical excitation wavelengths of 438 nm, 441 nm, 464 nm, and 496 nm for en-1, en-2, en-3, and en-4, respectively. Complementary color theory predicts visual colors of yellow, yellow, red, and orange for these compounds based on their absorption characteristics. This work establishes a closed-loop “computation-spectra-color” model for anthracene-based dyes, providing a transferable design paradigm for novel functional pigments with high molar extinction coefficients. Full article

Photodynamic inactivation and antimicrobial photodynamic therapy (PDI/APDT) based on the toxic properties of reactive oxygen species (ROS), which are generated by a number of photoexcited dyes, are promising for preventing and treating infections, especially those associated with drug-resistant pathogens. The negatively charged bacterial cell surface attracts polycationic photosensitizers, which contribute to the vulnerability of the bacterial plasma membrane to ROS. The integrity of the plasma membrane is critical for the viability of the bacterial cell. Polycationic phthalocyanines are regarded as promising photosensitizers due to their high quantum yields of ROS generation (mainly singlet oxygen), high extinction coefficients in the far-red spectral range, and low dark toxicity. For application in PDI/APDT, the wide range of possibilities of modifying the chemical structure of phthalocyanines is particularly valuable, especially by introducing various peripheral and non-peripheral substituents into the benzene rings. Depending on the type and location of such substituents, it is possible to obtain photosensitizers with different photophysical properties, photochemical activity, solubility in an aqueous medium, biocompatibility, and tropism for certain structures of photoinactivation targets. In this study, we tested novel water-soluble Zn (II) phthalocyanines bearing four 4-((diethylmethylammonium)methyl)phenoxy substituents with symmetric and asymmetric charge distributions for photodynamic antibacterial activity and compared them with those of water-soluble octacationic zinc octakis(cholinyl)phthalocyanine. The obtained results allow us to conclude that the studied tetracationic aryloxy-substituted Zn(II) phthalocyanines effectively bind to the oppositely charged cell wall of the Gram-negative bacteria E. coli. This finding is supported by data on bacteria’s zeta potential neutralization in the presence of phthalocyanine derivatives and fluorescence microscopy images of stained bacterial cells. Asymmetric substitution influences the aggregation and fluorescent characteristics but has little effect on the ability of the studied tetracationic phthalocyanines to sensitize the bioluminescent E. coli K12 TG1 strain. Both symmetric and asymmetric aryloxy-substituted phthalocyanines are no less effective in PDI than the water-soluble zinc octakis(cholinyl)phthalocyanine, a photosensitizer with proven antibacterial activity, and have significant potential for further studies as antibacterial photosensitizers. Full article

Accurate thermal characterization of closed mesoporous metal gels is vital for high-temperature uses, yet microscale effects often ignored in macroscopic models significantly impact heat transfer. This study introduces a new predictive method based on an equivalent Voronoi model, accounting for the Knudsen effect and microscale electromagnetic interactions. Predicted thermal conductivity closely matched experimental results, with an average error of 5.35%. The results demonstrate that thermal conductivity decreases with porosity, increases with temperature, and varies with pore size, with a minimum of 17.47 W/(m·K) observed at ~1 μm. Variations in refractive index, extinction coefficient, and specific surface area exert negligible influence. Conductive heat transfer is suppressed under Knudsen-dominated conditions at small pore sizes. Electromagnetic analysis around the pore size corresponding to minimum conductivity reveals localized surface plasmon resonances and magnetic coupling at the gas–solid interface, which enhance radiative dissipation and further reduce thermal conductivity. Radiation dissipation efficiency increases with decreasing porosity and pore size. This model thus serves as a predictive tool for designing high-performance thermal insulation systems for elevated-temperature applications. Full article

The vertical profile of PM_2.5 is important for understanding its secondary formation, transport, and deposition at high altitudes; it also provides important data support for studying the causes and sources of PM_2.5 near the ground. Based on machine learning methods, this study fully utilized simultaneous Multi-Axis Differential Optical Absorption Spectroscopy measurements of multiple air pollutants in the atmosphere and employed the measured vertical profiles of aerosol extinction—as well as the vertical profiles of precursors such as NO₂ and SO₂—to evaluate the vertical distribution of PM_2.5 concentration. Three machine learning models (eXtreme Gradient Boosting, Random Forest, and back-propagation neural network) were evaluated using Multi-Axis Differential Optical Absorption Spectroscopy instruments in four typical cities in China: Beijing, Lanzhou, Guangzhou, and Hefei. According to the comparison between estimated PM_2.5 and in situ measurements on the ground surface in the four cities, the eXtreme Gradient Boosting model has the best estimation performance, with the Pearson correlation coefficient reaching 0.91. In addition, the in situ instrument mounted on the meteorological observation tower in Beijing was used to validate the estimated PM_2.5 profile, and the Pearson correlation coefficient at each height was greater than 0.7. The average PM_2.5 vertical profiles in the four typical cities all show an exponential pattern. In Beijing and Guangzhou, PM_2.5 can diffuse to high altitudes between 500 and 1000 m; in Lanzhou, it can diffuse to around 1500 m, while it is primarily distributed between the near surface and 500 m in Hefei. Based on the vertical distribution of PM_2.5 mass concentration in Beijing, a high-altitude PM_2.5 pollutant transport event was identified from January 19th to 21st, 2021, which was not detected by ground-based in situ instruments. During this process, PM_2.5 was transported from the 200 to 1500 m altitude level and then sank to the near surface, causing the concentration on the ground surface to continuously increase. The sinking process contributes to approximately 7% of the ground surface PM_2.5 every hour. Full article

Studying the vertical and horizontal distribution of particulate matter at the hectometer scale in the atmosphere is essential for understanding its sources, transportation, and transmission and its impact on human health. In this study, a method was developed based on hyperspectral instrumentation to obtain both vertical and horizontal distributions of aerosol extinction by employing multiple azimuth angles, selecting optimized elevation angles, and reducing the acquisition time of individual spectra. This method employed observations from different azimuth angles to represent particulate matter concentrations in various directions. The correlation coefficient between the hyperspectral observations and in-situ measurement was 0.627. Observations indicated that the aerosol extinction profile followed an exponential decay, with most aerosols confined below 1 km, implying a likely origin from local near-surface emissions. The horizontal distribution indicated that the northeastern urban areas and the eastern rural areas were the primary regions with high concentrations of particulate matter. The observational evidence suggests the presence of two potential emission sources within the study area. Moreover, health risk results indicated that even within the same town, differences of particulate matter concentration and population density could lead to varying health exposure risks. For instance, in the 200° and 210° directions, which represent adjacent urban areas less than 1 km apart, the number of PM_2.5-related illness cases in the 210° direction was 20.83% higher than that in the 200° direction. Full article

The oxygen inhibition and migration of micromolecules which stem from photoinitiators (PIs) remain two critical challenges to address in radical photocuring. In this work, we reported a one-step ternary copolymerization strategy to construct a one-component macromolecular photoinitiator (PPI) using polymerizable thioxanthone (TX), amine (N), and fluorinated alkane (F) as monomers. Then, we utilize the low surface energy of F unit and macromolecular skeleton to reduce oxygen inhibition and migration. Compared to micromolecule TX, PPI also exhibits a broad absorption in the 250–430 nm range, and a higher molar extinction coefficient. The effects of the TX, N, and F component ratios on the photoinitiation efficiency of PPI were systematically investigated, and the photopolymerization kinetics revealed that the increased content of F unit can eliminate the oxygen inhibition of PPI. As a result, PPI demonstrates the more superior photoinitiation efficiency compared to the traditional TX/N two-component macromolecule photoinitiation system. Migration experiments indicated that there is a 60% reduction in the migration rate for PPI compared to the TX/N photoinitiation system. This work provides an effective strategy to address oxygen inhibition and micromolecule migration issues in radical photocuring, showing potential applications in food and pharmaceutical packaging fields. Full article

This paper focuses on the coupling relationships between the optical constants (n: refractive index; k: extinction coefficient) and Mueller matrix elements, as well as between the morphological parameters (σ: root mean square roughness; τ: correlation length) and Mueller matrix elements, of randomly micro-rough surfaces. The electromagnetic response of randomly micro-rough surfaces was simulated by the finite-difference time-domain method, so that the rough surfaces’ reflection coefficients of incident light in the p and s directions could be obtained. According to the formula for the Jones-to-Mueller matrix conversion, we obtained a 4 × 4 Mueller matrix of rough surfaces. The simulation method was validated with experimental results measured by Mueller matrix spectroscopic ellipsometry. It was found that the Mueller matrix element m₁₂ has great potential to invert the optical constants of the rough surfaces, whose refractive indices, n, and extinction coefficients, k, are in the ranges of 0 ≤ n ≤ 4 and 0 ≤ k ≤ 10, respectively. The Mueller matrix element m₃₄ is proportional to the morphological parameters σ/λ (λ: incident wavelength) or σ/τ. Moreover, the expressions (S + β₂) ∝ σ/λ and (S + β₂) ∝ σ/τ can be applied to predict the morphologies of rough surfaces within morphological parameter ranges of 0.003 ≤ σ/λ ≤ 0.015 and 0.125 ≤ σ/τ ≤ 0.75. This research signifies a key step toward the ability to invert the morphological parameters or optical constants of micro-rough surfaces through a Mueller matrix. Full article

Visibility is a fundamental meteorological parameter critical for surface transportation, aviation, maritime navigation, and weather process investigation. Scattering visibility meters are extensively utilised for their simple design and rapid response; however, their measurement principle is inherently limited, as they only quantify the scattering coefficient without assessing the absorption coefficient, potentially causing measurement errors. The World Meteorological Organisation (WMO) posits that the atmospheric absorption coefficient is usually relatively small and can be neglected, justifying the approximation of the extinction coefficient by the scattering coefficient. However, as black carbon is the predominant light-absorbing component in the atmosphere, an increase in its mass concentration markedly alters the atmospheric absorption coefficient, considerably impacting the accuracy of scattering-based visibility meters. Based on Mie scattering theory and incorporating both field observations and laboratory data, we systematically examined the effects of black carbon and its interactions with other aerosol components on the measurement errors of scattering visibility meters. Our findings revealed that the impact of black carbon on measurement errors is substantial, and under certain conditions, particularly pronounced. This influence is not only dependent on the mass concentration of black carbon but also closely associated with aerosol size distribution, mixing state, and the characteristics of other scattering aerosols. Due to the spatiotemporal variability of these factors, the impact of black carbon on visibility errors is uncertain. Therefore, during the calibration of scattering-based visibility meters, the effects of black carbon and its associated factors must be considered to enhance measurement accuracy. We propose calibration recommendations for scattering-based visibility meters aimed at reducing measurement errors and improving the accuracy of visibility assessments. Full article

Accurate identification of dust emission sources is crucial for simulating dust aerosols in atmospheric chemical models. Therefore, a dynamically updated dust source function (DSF) was developed within the dust emission scheme of the Weather Research and Forecasting model coupled with chemistry (WRF-Chem) to simulate an East Asian dust storm event from 13 to 16 March 2021. Utilizing satellite-derived input of vegetation cover, snow cover, soil texture, and land use, the DSF was updated to better identify dust source areas over bare soils and sparsely vegetated regions in western China and central-western Mongolia. With the updated DSF, simulated dust emissions increase significantly over western China and Mongolia. The dust aerosol simulations demonstrate substantial improvements in near-surface PM₁₀ concentrations, a better agreement with remotely sensed dust aerosol optical depth (DOD), and a more accurate representation of the vertical distribution of dust extinction coefficients compared to observations. This study highlights the importance of integrating real-time data to accurately characterize dust emission sources, thereby improving atmospheric environment simulations. Full article

This study investigates the mechanical and optical characteristics of silicon nitride thin films deposited with PECVD at 80 °C for tunable silicon-rich SiN_x-SiO_y-based MEMS optical cavities. Varying the deposition parameters using SiH₄ and N₂ as precursor gases for silicon-rich SiN_x thin films allows us to tune the refractive index to a value as high as 2.40 ± 0.013 at an extinction coefficient of only 0.008, an extremely low surface roughness of only 0.26 nm, and a compressive stress of about 150 MPa. We deposited 6.5-layer pairs of silicon-rich SiN_x/SiO_y-distributed Bragg reflector (DBR) micro-electro-mechanical system (MEMS) mirror that covers the whole 1300 and 1550 nm range. Cavity architectures of 6.5 top and 6 bottom layer-pairs were fabricated in the clean room providing a variety of cavity lengths between 0.615 µm and 2.85 µm. These lengths were then simulated in order to estimate the Young’s Modulus of silicon-rich SiN_x, obtaining values from 56 to 92 GPa. One of the designs was characterised electro-thermally providing a tuning range of at least 86.7 nm centred at 1585 nm. The tunable filters are well suitable for implementation as tuning element in lasers for optical coherence tomography. Full article

Transparent conductive oxides are essential materials for many optoelectronic applications. For new devices for aerospace and space applications, it is crucial to know how they respond to the space environment. The most important issue in commonly used low-Earth orbits is proton radiation. This study examines the effects of high-energy proton irradiation (226.5 MeV) on thin films of aluminium-doped zinc oxide (AZO) and indium tin oxide (ITO). We use X-ray diffraction and electron microscopy observations to see the changes in the structure and microstructure of the films. The optical properties and homogeneity of the materials are determined by spectrophotometry and spectroscopic ellipsometry (SE). Analysis of the chemical states of the elements with X-ray photoelectron spectroscopy (XPS) gives insight into what proton irradiation changes at the surface of the oxides. All measurements show that ITO is less influenced than AZO. The proton energy and fluence used in this study simulate about a hundred years in low Earth orbit. This research demonstrates that both transparent conductive oxide thin films can function under simulated space conditions, with ITO showing superior resilience. The ITO film was more homogenous in terms of the total thickness measured with SE, had fewer defects and adsorbates present on the surface, as XPS analysis proved, and did not show a difference after irradiation regarding its optical properties, transmission, refractive index, or extinction coefficient. Full article

There are numerous lakes in the Tibetan Plateau (TP) that significantly impact regional climate and aquatic ecosystems, which often freeze seasonally owing to the high altitude. However, the special warming mechanisms of lake water under ice during the frozen period are poorly understood, particularly in terms of solar radiation penetration through lake ice. The limited understanding of these processes has posed challenges to advancing lake models and improving the understanding of air–lake energy exchange during the ice-covered period. To address this, a field experiment was conducted at Qinghai Lake, the largest lake in China, in February 2022 to systematically examine thermal conditions and radiation transfer across air–ice–water interfaces. High-resolution remote sensing technologies (ultrasonic instrument and acoustic Doppler devices) were used to observe the lake surface changes, and MODIS imagery was also used to validate differences in lake surface conditions. Results showed that the water temperature under the ice warmed steadily before the ice melted. The observation period was divided into three stages based on surface condition: snow stage, sand stage, and bare ice stage. In the snow and sand stages, the lake water temperature was lower due to reduced solar radiation penetration caused by high surface reflectance (61% for 2 cm of snow) and strong absorption by 8 cm of sand (absorption-to-transmission ratio of 0.96). In contrast, during the bare ice stage, a low reflectance rate (17%) and medium absorption-to-transmission ratio (0.86) allowed 11% of solar radiation to penetrate the ice, reaching 11.70 W·m⁻², which increased the water temperature across the under-ice layer, with an extinction coefficient for lake water of 0.39 (±0.03) m⁻¹. Surface coverings also significantly influenced ice temperature. During the bare ice stage, the ice exhibited the lowest average temperature and the greatest diurnal variations. This was attributed to the highest daytime radiation absorption, as indicated by a light extinction coefficient of 5.36 (±0.17) m⁻¹, combined with the absence of insulation properties at night. This study enhances understanding of the characteristics of water/ice temperature and air–ice–water solar radiation transfer through effects of different ice coverings (snow, sand, and ice) in Qinghai Lake and provides key optical radiation parameters and in situ observations for the refinement of TP lake models, especially in the ice-covered period. Full article

HfO₂ thin films were prepared using radio frequency (RF) ion source-assisted deposition, and the effects of auxiliary ion energy on the microstructure, optical properties, and residual stress of the films were systematically studied. The experimental results showed that when the auxiliary ion energy increased, the extinction coefficient, compressive stress, and optical band gap were gradually increased. These changes were attributed to increased grain boundary defects, crystal structure disorder, and grain size decrease due to high-energy ion bombardment. The HfO₂ films deposited at a lower ion energy (600 V) exhibited higher surface quality (RMS = 0.78 nm), better optical properties (k = 10⁻⁵), and lower residual stress (1.26 GPa). Full article

In this paper, we demonstrated a method of filling the air holes of a photonic crystal fiber (PCF), coated with gold film, with magnetic fluid (MF) to enhance the Surface Plasmon Resonance (SPR). The simulation results show that at the wavelength of 1260–1675 nm, the minimum loss coefficient of the y-polarization mode is 4.7 times that before filling with MF, and the x-polarization mode is 0.45 times greater. Then, based on this method, we designed a polarizing filter with a core diameter of 9 µm. The numerical simulation results indicate that it not only maintains the same core diameter as the single-mode fiber, but also has a larger bandwidth and a higher extinction ratio (ER). Additionally, we can optimize its ER at a specific wavelength by adjusting the magnetic field. Full article

Sulfuric acid is a concern for contacts within electronic devices, and the application of amorphous carbon films as thin electrical insulating coatings for small coils requires full investigation of its effects. Five types of amorphous carbon films were fabricated on Si substrates under different deposition conditions using vacuum coating systems. Based on their optical constants (ISO 23216:2021(E)), the films were classified into three types: hydrogenated amorphous carbon (a-C:H), polymer-like carbon (PLC), and graphite-like carbon (GLC). The structure, surface composition, and electrical insulation properties of the films were evaluated before and after immersion in sulfuric acid. Although the PLC and a-C:H showed progression of surface oxidation due to sulfuric acid immersion, none showed obvious changes in their structure or DC dielectric breakdown field strength due to sulfuric acid immersion, proving their stability. Furthermore, the PLC and a-C:H, which had a relatively low extinction coefficient, exhibited excellent insulation properties. Our results suggest that amorphous carbon films can be useful as thin insulating films for small coils that may come in contact with sulfuric acid. Our study offers a valuable tool for general users in the industry to facilitate selection of electrical insulating amorphous carbon films based on optical constants, such as extinction coefficients. Full article