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Patients with concurrent intrahepatic cholangiocarcinoma (ICC) and hepatolithiasis generally have poor prognoses. Hepatolithiasis is once considered the primary cause of ICC, although recent insights indicate that bacteria in the occurrence of hepatolithiasis can promote the progression of ICC. By constructing in vitro and in vivo ICC models and patient‐derived organoids (PDOs), it is shown that Escherichia coli induces the production of a novel RNA, circGLIS3 (cGLIS3), which promotes tumor growth. cGLIS3 binds to hnRNPA1 and G3BP1, resulting in the assembly of stress granules (SGs) and suppression of hnRNPA1 and G3BP1 ubiquitination. Consequently, the IKKα mRNA is blocked in SGs, decreasing the production of IKKα and activating the NF‐κB pathway, which finally results in chemoresistance and produces metastatic phenotypes of ICC. This study shows that a combination of Icaritin (ICA) and gemcitabine plus cisplatin (GP) chemotherapy can be a promising treatment strategy for ICC. [ABSTRACT FROM AUTHOR]

Intrahepatic cholangiocarcinoma (ICC) is characterized by its dense fibrotic microenvironment and highly malignant nature, which are associated with chemotherapy resistance and very poor prognosis. Although circRNAs have emerged as important regulators in cancer biology, their role in ICC remains largely unclear. Herein, a circular RNA, cPKM is identified, which is upregulated in ICC and associated with poor prognosis. Silencing cPKM in ICC cells reduces TGFB1 release and stromal fibrosis, inhibits STMN1 expression, and suppresses ICC growth and metastasis, moreover, it also leads to overcoming paclitaxel resistance. This is regulated by the interactions of cPKM with miR‐199a‐5p or IGF2BP2 and by the ability of cPKM to stabilize STMN1/TGFB1 mRNA. Based on these findings, a Trojan horse nanotherapy strategy with co‐loading of siRNA against cPKM (si‐cPKM) and paclitaxel (PTX) is developed. The siRNA/PTX co‐loaded nanosystem (Trojan horse) efficiently penetrates tumor tissues, releases si‐cPKM and paclitaxel (soldiers), promotes paclitaxel sensitization, and suppresses ICC proliferation and metastasis in vivo. Furthermore, it alleviates the fibrosis of ICC tumor stroma and reopens collapsed tumor vessels (opening the gates), thus enhancing the efficacy of the standard chemotherapy regimen (main force). This novel nanotherapy provides a promising new strategy for ICC treatment. [ABSTRACT FROM AUTHOR]

The melon fly, Zeugodacus cucurbitae Coquillett (Diptera: Tephritidae), is an important quarantine pest prevalent worldwide. Heat shock protein 70s (Hsp70s) are crucial proteins involved in thermal stress tolerance. In the current study, we identified and cloned four Hsp70 genes from melon fly, namely ZcHsp70-1, ZcHsp70-2, ZcHsp70-3 and ZcHsp70-4. Phylogenetic analysis showed that they had a close genetic relationship with Hsp70s from Diptera insects. Their spatio-temporal expression showed that they were highly expressed in the midgut of 5-d-old adults. After a moderate high-temperature (38°C) induction, only ZcHsp70-1 and ZcHsp70-2 were found to be up-regulated by 6.10-fold and 7.76-fold, respectively. After extreme high-temperature (42°C) induction, only ZcHsp70-1 was found to be up-regulated to a very high level by 117.87-fold. ZcHsp70-1 and ZcHsp70-2 were heterologously expressed in Escherichia coli, and the ATPase activity of the purified recombinant proteins was significantly increased upon 38°C and 42°C treatment. These recombinant proteins also effectively improved the tolerance of E. coli in response to high-temperature stress. In vivo, separate suppression of ZcHsp70-1 or ZcHsp70-2 expression did not affect the mortality of melon fly to high-temperature stress of 38°C, whereas suppression of both genes increased the mortality. In addition, only suppression of ZcHsp70-1 expression increased the mortality to extremely high-temperature stress of 42°C. Our data show that ZcHsp70-1 and ZcHsp70-2 play essential roles in high-temperature tolerance but differ in their relationship to the extreme high-temperature tolerance of the melon fly. [ABSTRACT FROM AUTHOR]

Convolutional neural networks have recently experienced successful development in the field of computer vision. In precision agriculture, apple picking robots use computer vision methods to detect apples in orchards. However, existing object detection algorithms often face problems such as leaf shading, complex illumination environments, and small, dense recognition targets, resulting in low apple detection rates and inaccurate localization. In view of these problems, we designed an apple detection model based on lightweight YOLOv4—called Improved YOLOv4—from the perspective of industrial application. First, to improve the detection accuracy while reducing the amount of computation, the GhostNet feature extraction network with a Coordinate Attention module is implemented in YOLOv4, and depth-wise separable convolution is introduced to reconstruct the neck and YOLO head structures. Then, a Coordinate Attention module is added to the feature pyramid network (FPN) structure in order to enhance the feature extraction ability for medium and small targets. In the last 15% of epochs in training, the mosaic data augmentation strategy is turned off in order to further improve the detection performance. Finally, a long-range target screening strategy is proposed for standardized dense planting apple orchards with dwarf rootstock, removing apples in non-target rows and improving detection performance and recognition speed. On the constructed apple data set, compared with YOLOv4, the mAP of Improved YOLOv4 was increased by 3.45% (to 95.72%). The weight size of Improved YOLOv4 is only 37.9 MB, 15.53% of that of YOLOv4, and the detection speed is improved by 5.7 FPS. Two detection methods of similar size—YOLOX-s and EfficientNetB0-YOLOv3—were compared with Improved YOLOv4. Improved YOLOv4 outperformed these two algorithms by 1.82% and 2.33% mAP, respectively, on the total test set and performed optimally under all illumination conditions. The presented results indicate that Improved YOLOv4 has excellent detection accuracy and good robustness, and the proposed long-range target screening strategy has an important reference value for solving the problem of accurate and rapid identification of various fruits in standard orchards. [ABSTRACT FROM AUTHOR]

The evaporation of sessile droplets is not only a common occurrence in daily life, but it also plays a vital role in many scientific and industrial fields. However, most of the current research is focused on the evaporation of droplets in the air environment, where vapor transport is controlled by the diffusion model, but when the droplet evaporation is in its own pure vapor environment, the above model will no longer apply, and the evaporation will be dominated by kinetic theory. Thus the Hertz–Knudsen model can be applied to describe the evaporation kinetics. However, in most of the studies, it is assumed that the temperature distribution is uniform along the vapor-liquid interface of the droplet, but due to the evaporative cooling effect, this assumption is not correct in actual evaporation. In this paper, theoretical analysis and numerical simulation were combined to study the characteristics of droplet evaporation with multiphysics coupling. In the theoretical model, heat conduction in the droplet and substrate was coupled with vapor transport at the droplet surface. In the numerical simulation, internal thermocapillary flow and heat transfer of the droplet were coupled with vapor transport at the droplet surface. The effects of contact angle, thermocapillary convection, ambient pressure ratio, and substrate superheat on the droplet evaporation characteristics were quantitatively analyzed. It was found that the high substrate superheat or low ambient pressure ratio will enhance the droplet thermocapillary convection as well as evaporation rate. Furthermore, a critical contact angle was found; below this value, the droplet evaporation rate was inversely proportional to the contact angle, but upon this value, the trend was reversed. These findings have important implications for revealing the physical mechanism of kinetics-controlled droplet evaporation in a pure vapor environment. [ABSTRACT FROM AUTHOR]

Due to the high flammability of lignocellulose filler and plastic matrix, wood-plastic composites are easily ignited with large amounts of heat and smoke, which has the potential risk of causing fire. In this study, sisal fiber was modified with ammonium polyphosphate, polyethyleneimine and nano-silica based on the attraction between oppositely charged polyelectrolytes. FTIR, XPS and SEM indicated that the flame retardant was successfully introduced into the lumen and surface of fiber, and its content increased with the increase of modification times. Then, the modified fibers with different contents of flame retardants were dispersed into polypropylene and a three-dimensional flame retardant network was constructed. The results of TG, LOI and combustion testing showed that the fire retardance of the fiber and composites improved with the increase of fiber modification times. After 4 cycles of modification, the LOI of fiber and composites increased from 20.7% and 18.9% to 37.8% and 22.8%, respectively. The morphology of the fiber and composites after combustion illustrated that the modified fiber can act as network skeleton and promote the construction of char layer. Consequently, the combustion and heat release of fiber were inhibited by flame retardant modification, and the flame retardant network also hindered the combustion of the polypropylene matrix, which effectively improved the fire retardance of composites. • Sisal fiber with multiple lumens was used as the carrier of flame retardants. • The cross-dispersion between fibers was utilized to build a flame retardant network. • This network can act as a skeleton and promote the carbonization of surrounding PP. • Carbonized PP wrapped around the network skeleton to form a dense carbon layer. [ABSTRACT FROM AUTHOR]

Two pairs of isocoumarin derivatives, (±)-rhytidhymarins A and B (1–2), one aromatic ester, rhytidhyster A (3), together with three known compounds (4–6) were isolated from fungus Rhytidhysteron sp. BZM-9. Compounds 1 and 2 are presented as racemates and resolved into optically pure enantiomers (+)-1/(−)-1 and (+)-2/(−)-2 by chiral column separation, respectively. Their planar structures were elucidated by HRESIMS, 1D and 2D NMR data and their absolute configurations were determined by X-ray crystallographic analysis and electronic circular dichroism (ECD) calculation. Compound 5 showed significant cytotoxic activity against SMMC7721 cells with an IC50 value of 0.338 μM and exhibited moderate antimicrobial activity to MRSA with a MIC value of 6.25 μg mL−1; compound 3 showed cytotoxicity against HepG2 cells with an IC50 value of 11.46 μM. [ABSTRACT FROM AUTHOR]

Due to its special topographical structure, the forest working environment requires a vehicle chassis that can adapt well to complex terrain conditions. This article describes the key components of a chassis that was designed to adapt to complex terrain. The working principle and structural design of the steering structure and the lifting structure are analyzed in detail, and function verification is carried out. The steering mechanism has three degrees of freedom, and the first degree of freedom reduces the body's inclination by 30°. The second degree of freedom can increase the steering angle of the chassis to 47°, decreasing the turning radius of the chassis. The third degree of freedom reduces the body rollover inclination by 30°. The entire steering mechanism enhances the ride and stability of the chassis. With the lifting mechanism, the wheel-legs are lifted so that the chassis can pass a limit height of 187 mm, and the wheel-legs are lowered to raise the center of gravity of the vehicle chassis by 244 mm. The entire lifting mechanism greatly improves the vehicle's ability to cross forest terrain. The size is reduced by 10% compared to other structures, and the lifting height and obstacle resistance are improved by 12.7%. [ABSTRACT FROM AUTHOR]

Local density approximation (LDA), several popular general gradient approximation (GGA), hybrid module based density functional theoretical methods: SVWN, BLYP, PBE, HCTH, B3LYP, PBE1PBE, B1LYP, and BHandHLYP, and some nonstandard hybrid methods are applied in geometry prediction for C60 and C70. HCTH with 3-21G basis set is found to be one of the best methods for fullerene structural prediction. In the predictions of relative stability of C50 isomers, PM3 is an efficient method in the first step for sorting out the most stable isomers. HCTH with 3-21G predicts very good geometries for C50, similar to the performance of B3LYP/6-31G(d). The gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital from the predictions of all the density functional theory methods has the following descending order: Egap(half-and-half hybrid)>Egap(B3LYP)>Egap(HCTH)(GGA)>Egap(SVWN)(LDA). [ABSTRACT FROM AUTHOR]

A series of three-coordinate octupolar compounds with varied centers (boron, aluminum, and nitrogen), which exhibit very large effective two-photon absorption cross sections have been theoretically studied. The ground state geometries and electronic structures are obtained using the density functional theory with the B3LYP functional and 6-31G(d) basis set, and the results are comparable to the available experimental determinations. Based on the correct geometrical and electronic structures, the one- and two-photon absorptions are predicted by the ZINDO-SOS method. Among these compounds, the boron (B) and aluminum (Al) centers act as acceptors, while the nitrogen center acts as donor according to the net charge changes during the excitation. It is found that (i) the compounds with boron and aluminum centers show two large two-photon absorption peaks, while the molecule with nitrogen center show only one two-photon absorption peak; (ii) the cross sections of the molecules with B or Al as centers are larger than that of the molecule with nitrogen as center; furthermore, the two-photon absorption cross section of the molecule with Al center is larger than that of the molecule with B center, from this point of view, our theoretical prediction provides for the experiment a good new candidate with large two-photon absorption cross section for further research; (iii) lengthening the conjugation bridge by inserting a benzene ring on the organoborane compounds (forming the investigated molecule B-2) enhances the two-photon absorption cross section, and keeping good transparency at the same time. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Abstract Asymmetric light transmission components, such as optical diodes, have attracted great interest for the capability of unidirectional light propagation. Highly desirable key performances of above devices are high unidirectionality, wide operational bandwidth and small scale. In this paper, we present an efficient design for asymmetric light transmission components in two-dimensional air-hole photonic crystals based on silicon. Through introducing tapered structure on the heterostructure interface, the forward transmittance of the optimized photonic crystal structure has increased greatly than that of the original structure almost within the entire frequency range (0.18–0.261 c/a). Meanwhile, the peak transmittance for the optimized structure increases by about 68.3%, varying from 28.4% to 47.8%. Moreover, the designed optical devices can effectively function as unidirectional equal-beam splitters, and multiple functions can be achieved synchronously in only one structure, which are important in the complex optical integrated circuits. Highlights • Asymmetric light transmission components based on PC heterointerface optimization are realized in broad bandwidths. • The optimized PC structure can effectively function as unidirectional equal-beam splitters. • Multiple functions can be achieved synchronously in only one PC structure. [ABSTRACT FROM AUTHOR]

In-wheel motored powertrain on electric vehicles has more potential in maneuverability and active safety control. This paper investigates the longitudinal and lateral integrated control through the active front steering and yaw moment control systems considering the saturation characteristics of tire forces. To obtain the vehicle sideslip angle of mass center, the virtual lateral tire force sensors are designed based on the unscented Kalman filtering (UKF). And the sideslip angle is estimated by using the dynamics-based approaches. Moreover, based on the estimated vehicle state information, an upper level control system by using robust control theory is proposed to specify a desired yaw moment and correction front steering angle to work on the electric vehicles. The robustness of proposed algorithm is also analyzed. The wheel torques are distributed optimally by the wheel torque distribution control algorithm. Numerical simulation is carried out in Matlab/Simulink-Carsim cosimulation environment to demonstrate the effectiveness of the designed robust control algorithm for lateral stability control of in-wheel motored vehicle. [ABSTRACT FROM AUTHOR]

Task allocation plays an important role in collaborative system. This paper focuses on interaction topology and protocol of Multi-agent system (MAS) for task allocation, particularly for UUV collaborative system. The corresponding relationship between UUV formation system and MAS was systematically analyzed and developed from the viewpoint of structural similarity, in which UUV is regarded as the agent member of MAS network to realize the control for task allocation, and then Extended Contract Net Protocol is present based on peer-to-peer topology to complete interactive communication, which mainly focuses on network communication to improve efficiency and quality of task completed. The experiment results demonstrate the proposed distributed task allocation model has better performance on the performance indicators, which can be a good tool to solve the task allocation in the UUV formation system. [ABSTRACT FROM AUTHOR]

Background: Accurately identifying gene regulatory network is an important task in understanding in vivo biological activities. The inference of such networks is often accomplished through the use of gene expression data. Many methods have been developed to evaluate gene expression dependencies between transcription factor and its target genes, and some methods also eliminate transitive interactions. The regulatory (or edge) direction is undetermined if the target gene is also a transcription factor. Some methods predict the regulatory directions in the gene regulatory networks by locating the eQTL single nucleotide polymorphism, or by observing the gene expression changes when knocking out/down the candidate transcript factors; regrettably, these additional data are usually unavailable, especially for the samples deriving from human tissues. Results: In this study, we propose the Context Based Dependency Network (CBDN), a method that is able to infer gene regulatory networks with the regulatory directions from gene expression data only. To determine the regulatory direction, CBDN computes the influence of source to target by evaluating the magnitude changes of expression dependencies between the target gene and the others with conditioning on the source gene. CBDN extends the data processing inequality by involving the dependency direction to distinguish between direct and transitive relationship between genes. We also define two types of important regulators which can influence a majority of the genes in the network directly or indirectly. CBDN can detect both of these two types of important regulators by averaging the influence functions of candidate regulator to the other genes. In our experiments with simulated and real data, even with the regulatory direction taken into account, CBDN outperforms the state-of-the-art approaches for inferring gene regulatory network. CBDN identifies the important regulators in the predicted network: 1. TYROBP influences a batch of genes that are related to Alzheimer's disease; 2. ZNF329 and RB1 significantly regulate those 'mesenchymal' gene expression signature genes for brain tumors. Conclusion: By merely leveraging gene expression data, CBDN can efficiently infer the existence of gene-gene interactions as well as their regulatory directions. The constructed networks are helpful in the identification of important regulators for complex diseases. [ABSTRACT FROM AUTHOR]

Background: Hepatocellular carcinoma (HCC) is considered one of the most common cancers, characterized by low early detection and high mortality rates, and is a global health challenge. Immunogenic cell death (ICD) is defined as a specific type of regulated cell death (RCD) capable of reshaping the tumor immune microenvironment by releasing danger signals that trigger immune responses, which would contribute to immunotherapy. Methods: The ICD gene sets were collected from the literature. We collected expression data and clinical information from public databases for the HCC samples in our study. Data processing and mapping were performed using R software to analyze the differences in biological characteristics between different subgroups. The expression of the ICD representative gene in clinical specimens was assessed by immunohistochemistry, and the role of the representative gene in HCC was evaluated by various in vitro assays, including qRT-PCR, colony formation, and CCK8 assay. Lasso-Cox regression was used to screen prognosis-related genes, and an ICD-related risk model (ICDRM) was constructed. To improve the clinical value of ICDRM, Nomograms and calibration curves were created to predict survival probabilities. Finally, the critical gene of ICDRM was further investigated through pan-cancer analysis and single-cell analysis. Results: We identified two ICD clusters that differed significantly in terms of survival, biological function, and immune infiltration. As well as assessing the immune microenvironment of tumors in HCC patients, we demonstrate that ICDRM can differentiate ICD clusters and predict the prognosis and effectiveness of therapy. High-risk subpopulations are characterized by high TMB, suppressed immunity, and poor survival and response to immunotherapy, whereas the opposite is true for low-risk subpopulations. Conclusions: This study reveals the potential impact of ICDRM on the tumor microenvironment (TME), immune infiltration, and prognosis of HCC patients, but also a potential tool for predicting prognosis. [ABSTRACT FROM AUTHOR]

A regular graph is a type of graph that has particular features. Such graphs have great symmetry, which increases the difficulty of isomorphism identification. In this paper, we propose a new method to address regular graph isomorphism identification. We make some adjustments to the original circuit simulation (CS) method in the graph isomorphism identification process, using single-vertex excitation (SVE) in place of the original excitation, which could remove the confusion of corresponding vertices caused by the graph's symmetry. This new SVE method could widen the range of the application of the original CS method and create better performance in time consumption compared with other traditional methods. The performance of the SVE method is provided in this paper illuminating its practicality and superiority. [ABSTRACT FROM AUTHOR]

We present tunable double and multistep heterostructure air-slot nanocavities in two-dimensional silicon photonic crystals by introducing structural changes. Through changing the air-slot width, air hole radius and air hole position in the cavity region, the continuous tunability in resonant frequency and Q value can be realized synchronously in a wide frequency bandwidth. Finite-difference time-domain methods are used to study the optical properties of the nanocavities and the attainable Q exceeds 10 6 in a wide frequency range of 0.0152 a / λ . The results show that our designs may be promising for constructing flexible photonic devices with broadband and controllable frequency tuning. [ABSTRACT FROM AUTHOR]

Sessile evaporating droplets are widely encountered in various scientific and industrial fields, therefore, it is of vital importance for accurate prediction of actual droplet evaporation rates. For slow droplet evaporation, the heat and vapor transport of the droplet are diffusion-controlled, the classic isothermal model can predict the droplet evaporation well. However, for fast droplet evaporation, the convection flow, heat and vapor transfer are strongly coupled together, which brings great difficulty for accurate prediction. In this study, both theoretical analysis and numerical simulation are carried out to study the droplet evaporation with coupled flow, heat and vapor transfer fields. The droplet evaporation is investigated under different evaporative cooling numbers, droplet contact angles and substrate superheats. It is found that droplet evaporation can always be deteriorated by the evaporative cooling effect, while it can be enhanced by thermocapillary convection flow inside the droplet and natural convection outside the droplet. It is surprisingly found that the actual evaporation rates can be higher than those in the isothermal model, especially at low contact angle, high substrate superheat and weak evaporative cooling effect. Besides, a correction factor is proposed to quantify the deviation of actual evaporating rates in our fully coupled model from those in the isothermal model, and provides the dependence of the correction factor on evaporative cooling numbers, contact angles and substrate superheats, which can help predict the actual droplet evaporation rates. These findings may be helpful to get insight into the droplet evaporation and guide for its application. [ABSTRACT FROM AUTHOR]

Highlights: [•] Frequency tuned air-slot mode-gap nanocavities are obtained. [•] Frequency can be continuously tuned almost covering the entire mode gap region. [•] The cavity’s resonant frequency is very sensitive to the shape alteration. [ABSTRACT FROM AUTHOR]

Abstract: The Eu3+ doped MWO4 (M=Ca, Sr, Ba) phosphors were synthesized via high temperature solid state reaction. The crystal phases of these phosphors were identified by X-ray diffraction. Shifts of the peaks in the structure were observed when Ca2+ sites in the host were completely occupied by the Sr2+ ions or Ba2+ ions. As a result of this replacement, the charge-transfer (CT) band exhibited a blue shift from CaWO4: Eu3+ to SrWO4: Eu3+ and BaWO4: Eu3+. This blue shift could be interpreted with the decreases of the bond covalence between the ligands (L) and the central ion (M) in matrix. In this work, red afterglow originated from the 5D0–7F J (J=0,1,2,3,4) transitions of Eu3+ could clearly be observed after samples were excited at 254nm. The thermoluminescence (TL) spectra showed that there were five traps levels in CaWO4: Eu3+ sample and two traps levels in CaWO4: Eu3+ and CaWO4: Eu3+ samples, respectively. The possible explanation of this afterglow phenomenon was also discussed in detail. [Copyright &y& Elsevier]

We present a novel and simple design of an air-slot mode-gap photonic crystal (PC) nanocavity by introducing a linear air slot to the center of a line-defect waveguide in a two dimensional triangular-lattice silicon PC slab. A high quality factor ( Q factor) of 8.42×10 and an ultrasmall mode volume of 0.998 cubic wavelength are achieved in an optimized air-slot nanocavity which is a suitable choice for the strong matter-field interaction in free space. The high Q cavities with ultrasmall mode volume are important for applications such as quantum computation and nonlinear optics. [ABSTRACT FROM AUTHOR]

The activation of 〈c + a〉 non-basal slip system can help to improving the mechanical properties of Magnesium alloys. The activation conditions of 〈c + a〉 non-basal slip system in Mg alloys are reviewed, such as the addition of lithium elements, increasing temperatures, and regions of stress concentration, and so on. Moreover, the article summarizes our results from the work on Mg alloys using equal channel angle pressing with back pressure, and points out that 〈c + a〉 non-basal slip systems also become active much easier under hydrostatic pressure, which will help to open new window to explore the basic physics of the activation of non-basal slip. [ABSTRACT FROM AUTHOR]

Abstract: Extremely large crystal grains are obtained by bromine doping in electrodeposited Cu2O on indium tin oxide (ITO) substrate through an acetate bath. The grains are as large as 10,000μm2 in area, or ~100μm in linear dimension, while the film is only 1–5μm thick. The enhanced grain size is explained by the effect of over-potential for the Cu2+/Cu+ redox couple on nucleation density of Cu2O on ITO substrate. The over-potential is a function of several deposition conditions including solution pH, deposition potential, deposition temperature, bromine precursor concentration, and copper precursor concentration. In addition, undoped Cu2O displays a high resistivity of 100MΩcm. Bromine doping in Cu2O significantly reduces the resistivity to as low as 42Ωcm after vacuum annealing. Br-doped Cu2O shows n-type behavior. [Copyright &y& Elsevier]

Abstract: Cinnabar (HgS) is used in traditional medicines, and total Hg content is used for risk assessment of cinnabar-containing traditional medicines such as Zhu-Sha-An-Shen-Wan (ZSASW). Is ZSASW or cinnabar toxicologically similar to common mercurials? Adult Sprague–Dawley rats were gavaged with ZSASW (1.4g/kg), cinnabar (0.2g/kg), HgCl2 (0.02g/kg), MeHg (0.001g/kg), or saline daily for 60 days, and toxicity was determined. Animal body-weight gain was decreased by HgCl2 and MeHg. Blood urea nitrogen (BUN) was increased by MeHg. Histology showed severe kidney injury following MeHg and HgCl2 treatments, but mild after ZSASW and cinnabar. Renal Hg contents were markedly increased in the HgCl2 and MeHg groups but were not elevated in the ZSASW and cinnabar groups. The expression of kidney injury molecule-1 was increased 50-fold by MeHg, 4-fold by HgCl2, but was unaltered by ZSASW and cinnabar; the expression of matrilysin was increased 3-fold by MeHg. In contrast, the expression of N-cadherin was decreased by HgCl2. Thus, ZSASW and cinnabar are much less nephrotoxic than HgCl2 and MeHg, indicating that chemical forms of mercury underlie their disposition and toxicity. [ABSTRACT FROM AUTHOR]

Abstract: In this study, tin monosulfide (SnS) thin films have been prepared on indium-tin-oxide-covered glass substrates from an acidic electrolyte containing a pH buffer of lactic acid/sodium lactate using pulsed electrodeposition method. Results from Auger electron spectroscopy confirmed that nearly oxygen-free and stoichiometric SnS thin films were attained. X-ray diffraction and scanning electron micrograph studies indicated the formation of a smooth α-SnS thin film with the orthorhombic structure. Moreover, optical transmission spectroscopy showed a direct optical band gap of 1.39eV and the photoelectrochemical measurements revealed the p-type conductivity. [Copyright &y& Elsevier]

Using titrimetric method, enzymatic behavior of lipase AK against fullerene end-capped polycaprolactone (C60-PCL) was studied for the first time, compared with polycaprolactone (PCL). The results showed that degradation of both C60-PCL and PCL by lipase followed Mechaelis-Menten equation, with the degradation parameters of PCL and C60-PCL were 0.75 mg mL-1 and 0.16 mg mL-1 for Km, and 0.90 mL h-1 and 0.43 mL h-1 for Vmax, respectively. C60-PCL had a slower degradation rate than PCL under the same conditions. These data indicated that the introduction of fullerene enabled PCL hard to be degraded by lipase. [ABSTRACT FROM AUTHOR]

The application of hydrostatic pressure (backpressure) during equal channel angular pressing (ECAP) of a magnesium alloy results in much enhanced grain refinement, and the splitting of the (0002) dominant texture component from one strong peak into two weak peaks. This corresponds well with the existing texture simulation results assuming significant contribution of c + a non-basal slip. Transmission electron microscopy observation shows the prevalence of c + a dislocations and thus confirms that the deformation mechanism has been changed by the application of hydrostatic pressure during ECAP. [Copyright &y& Elsevier]

A series of regiochemically varied and core size extension-modulated arene- and fluoroarene-thiophene co-oligomers and the unsubstituted sexithiophene α6T were investigated theoretically to explore their electronic and optical properties. These phenylene-thiophene oligomers show great potential for application in organic light-emitting diodes (OLEDs), organic diode lasers, and organic thin-film transistors (OTFTs) because of their feasible tuning of optical and electronic properties by the various structural tunings. Density functional theory (DFT) and the ab initio HF were employed to investigate the geometric and electronic structures of the oligomers in the ground state, and the singles configuration interaction (CIS) methods were used to study the lowest singlet excited state. The lowest excitation energies (Egs), the radiative lifetime τ, and the maximal absorption/emission wavelength of the oligomers were studied within time-dependent DFT (TDDFT). All calculations were performed using the 6-31G(d) basis set. The results show that the HOMOs, LUMOs, energy gaps, ionization potentials (IPs), electron affinities (EAs), and reorganization energies are significantly affected by the various structural tunings in these co-oligomers, which is important for the improvement of the hole and electron injection into OLEDs. Interestingly, the LUMO energy of 1b, 2b, and 3b is lower than that of α6T and 1a, 2a, 3a by about 0.12 ∼ 0.47 eV, indicating that the fluorophenyl-substitution has significantly improved the electron injection properties of the oligomers. Copyright © 2008 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

The purpose of this work is to provide an in-depth investigation of the electronic and optical properties of a series of n-type conjugated oligomers, including 4-phenyl-6-(4-phenylquinolin-6-yl)quinoline (B1), 6,6′-bis(2,4-diphenylquinoline) (B1PPQ), 6,6′-bis(2-(4-tert-butylphenyl)-4-phenylquinoline) (BtBPQ), 6,6′-bis(2-p-biphenyl)-4-phenylquinoline) (B2PPQ), and 4-(6-(2-(4-aminophenyl)-4-phenylquinolin-6-yl)-4-phenylquinolin-2-yl)benzenamine (BNPPQ). The geometric and electronic structures of the oligomers in the ground state were investigated using density functional theory (DFT) and the ab initio HF, whereas the lowest singlet excited states were optimized with ab initio CIS. To assign the absorption and emission peaks observed in the experiment, we computed the energies of the lowest singlet excited states with time-dependent (TD) DFT (TD-DFT). All DFT calculations were performed using the B3LYP functional and the 6-31G basis set. The results show that the HOMOs, LUMOs, energies gaps, ionization potentials and electron affinities for each molecular are significantly affected by varying the aryl substituents, which favor the hole injection into OLEDs. The absorption and emission spectra exhibit red shifts to some extent [the absorption spectra: 335.85 (B1)< 370.63 (B1PPQ) < 376.77 (BtBPQ)< 388.67 (B2PPQ)< 412.93 nm (BNPPQ); the emission spectra: 391.48 (B1)< 430.11 (B1PPQ)< 435.86 (BtBPQ)< 444.57 (B2PPQ)< 463.28nm (BNPPQ)]. The radiative lifetimes (τ) of each oligomers are calculated as well. Because of introducing the cooperation with the electron donators such as the amidocyanogen in the common 4-phenyl-6-(4-phenylquinolin-6-yl)quinoline core for BNPPQ, which results in improving the hole-creating ability. Copyright © 2008 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

In this paper, we have theoretically investigated bis((4-phenylethynyl)phenyl) ethynyl)bis(trimethylphosphine)platinum(ll) (PE2) and its analogs—three platinum acetylide complexes (1-3) that feature highly π-conjugated ligands (alkynyl-dimethylfluorene substituted with electron-donating or -withdrawing moieties). The geometrical and electronic structures are calculated at the ECP60MWB//6-31G*(H, C, P, N, S) basis set level by the density functional theory (DFT) method; one-photon absorption properties have been calculated by using time-dependent DFT (TDDFT) and Zerner's intermediate neglect of differential overlap (ZINDO) methods, and two-photon absorption (TPA) properties are obtained with the ZINDO/sum-over-states method. The values of βsp and βd for Pt are adjusted to -1 eV and -28.5 eV, respectively, to make one-photon absorption spectra calculated by ZINDO closest to the experimental data and TDDFT results. The calculated results indicate that all molecules in this work (involving cis isomers of molecules 1-3) take on two TPA peaks in the 600-800 nm region. The peak at 700-750 nm should not be simply attributed to the appearance of noncentrosymmetric cis isomers in solution, although trans and cis isomers adhere to a different selection rule. Every TPA peak results from its transition character. Molecules 1-3 show greater two- photon absorption strength compared with PE2 and retain good transparency. [ABSTRACT FROM AUTHOR]

Abstract: The deformation and fracture characteristics of AZ31 magnesium alloy during equal channel angular pressing (ECAP) were established. The isothermal behavior of AZ31 magnesium alloy was determined at temperatures between 150 and 250°C and ram speeds producing average effective strain rates between 0.001 and 0.25s−1. AZ31 magnesium alloy was particularly susceptible to shear localization during ECAP, uniform flow occurred only at high temperatures and low strain rates. Observations of shear banding and shear fracture were interpreted in terms of the tendency for strain concentration as quantified by the flow localization ‘α’ parameter, or the ratio of the normalized flow softening rate to the strain-rate sensitivity. These understandings of the effect of material properties on flow localization tendency are helpful for the selection of processing parameters with uniform flow during ECAP. [Copyright &y& Elsevier]

Bis-dipolar emissive oligoarylfluorenes, OF(2)Ar-NPhs(2), bearing an electron affinitive core, 9,9-dibutylfluorene, as conjugated bridges and diphenylamino as endcaps, show great potential for application in organic light-emitting diodes. The various electron affinitive central aryl cores that include thiophene S,S‘-dioxide, dibenzothiophene S,S‘-dioxide, 2,1,3-benzothiadiazole, 4,7-dithien-2-yl-2,1,3-benzothiazole, dibenzothiophene, and dibenzofuran produce a remarkable influence on their optical and electronic properties. In this contribution, we apply quantum-chemical techniques to investigate a series of bis-dipolar diphenylamino-endcapped oligoaryfluorenes, OF(2)Ar-NPhs(2). The geometric and electronic structures in the ground state are studied using density functional theory (DFT) and the ab initio HF, whereas the lowest singlet excited states are optimized with ab initio CIS. The maximal absorption and emission wavelengths are investigated by employing time-dependent density functional theory (TDDFT). As a result, HOMOs, LUMOs, energy gaps, ionization potentials, electron affinities, and reorganization energies are affected by varying the electron affinitive cores in OF(2)Ar-NPhs(2). The absorption and emission spectra of this series of bis-dipolar oligoarylfluorenes also exhibit red shifts to some extent due to the electron-withdrawing property and the conjugated length of the electron affinitive cores. Remarkably, their calculated emission spectra can cover the full UV−vis spectrum (from 412 to 732 nm). Also, the Stokes shifes are unexpectedly large, ranging from 34 to 234 nm, resulting from a more planar conformation of the excited state between the two adjacent units in the oligoarylfluorenes. All the calculated results show that the oligoarylfluorenes can be used as hole and electron transport/injection materials in organic light-emitting diodes. [ABSTRACT FROM AUTHOR]

Wheat is the main grain crop in China. The planted area has increased to more than 300 million mu (about 20 million ha) and the rate of machinery harvest has reached about 80%. It is difficult to provide accurate information of wheat yield per mu in different areas. This makes national macro-management and safeguarding food security difficult. The combine harvester onboard information platform studied in this paper has two functions. First, it detects geographical information, harvested area and crop yield per mu and, second it reports the state of the harvester and diagnoses faults. The information platform provides service information for the driver which improves reliability. In addition, it can send this information to an information centre through a GSM (mobile phone) message module, and this centre can forward the information to government administration and research institutes through the network. The on board information platform cored with SCM 80C196 confirms geographical information of the harvester by GPS (global positioning system) to create an electronic map of the harvest area with actual harvest width and distance of travel. With measurements taken when unloading the grain, crop yield per mu can be calculated and the running status of the harvester as well as fault diagnosis through monitoring sensors can be appraised. Experiment shows that the measurement accuracy of harvest area and thus of yield per mu is about 95%. [ABSTRACT FROM AUTHOR]

The purpose of this work is to provide an in-depth interpretation of the optical and electronic properties of a series of phosphole derivatives, including 2,5-diphenylthiooxophosphole (2a), 2-phenyl-5-biphenylthiooxophosphole (3a), 2-phenyl-5-stilbenylthiooxophosphole (4a), 2,5-dithienylthiooxophosphole (2b), 2-thienyl-5-biphenylthiooxophosphole (3b), 2-thienyl-5-stilbenylthiooxophosphole (4b), and dibenzophosphole 1. These thiooxophospholes show great potential for application in OLEDs as efficient red emitters due to the tuning of the optical and electronic properties by the use of various substituents at the 2,5-positions of the phosphole ring. The geometric and electronic structures of the oligomers in the ground state were investigated using density functional theory (DFT) and the ab initio HF, whereas the lowest singlet excited states were optimized with ab initio CIS. To assign the absorption and emission peaks observed in the experiment, we computed the energies of the lowest singlet excited states with time-dependent DFT (TD-DFT). All DFT calculations were performed using the B3LYP functional and the 6-31G (d) basis set. The results show that the HOMOs, LUMOs, energy gaps, ionization potentials, and electron affinities for the phosphole derivatives are significantly affected by varying the phosphole ring substituents at the 2,5-positions, which favor the hole and electron injection into OLEDs. The absorption and emission spectra exhibit red shifts to some extent [the absorption spectra: 339.63 (1) < 358.65 (2a) < 373.77 (3a) < 443.89 nm (4a) and 403.03 (3b) < 449.11 (2b) < 460.19 nm (4b); the emission spectra: 418.42 (1) < 513.62 (2a) < 556.51 (3a) < 642.59 nm (4a) and 568.31 (2b) < 631.11 (3b) < 647.35 nm (4b)] and the Stokes shifts are unexpectedly large ranging from 78 to 228 nm resulting from a more planar conformation of the excited state for the phosphole derivatives. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007 [ABSTRACT FROM AUTHOR]

We present a detailed study of the structural, electronic, and optical properties of the bis-dipolar emissive oligoarylfluorenes, OF(2)Ar-NPhs. The aim of our quantum-chemical calculations is to investigate the role of the transition and the influence of the optical properties of the various central aryl cores in the oligoarylfluorenes. Geometry optimizations were performed for the ground-state and for the first electronically excited-state. The absorption and emission spectra were calculated using time-dependent density functional theory (TD-DFT). The results show that the HOMO, LUMO, energy gap, ionization potentials (IP), electron affinities (EA) and reorganization energy (λ) of the oligoarylfluorenes are significantly affected by the electronic withdrawing property and the conjugated length of the central aryl core. Consistently, the stronger the electron withdrawing strength, the lower the LUMO energy is. This thus improves the electron-accepting and transporting properties by the low LUMO energy levels. The absorption and emission spectra of this series of bis-dipolar molecules exhibit red shifts to some extent by the electronic nature of the electron affinitive central core in the oligoarylfluorenes. All the calculated results show that the oligoarylfluorenes are promising as useful light emitting materials for OLEDs. Copyright © 2007 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

There is an increasing interest in applying back pressure during equal channel angular pressing (ECAP) to improve the process for better control of microstructure and property. The effect of increasing back pressure on deformation characteristics during ECAP such as the plastic deformation zone (PDZ) size and strain rate distribution in the PDZ, size of the corner gap and strain distribution on the longitudinal section were analysed by finite element analysis for both the quasi-perfect plastic and strain hardening materials. This investigation revealed that the back pressure influence very differently the PDZ of the quasi-perfect plastic and strain hardening materials. Many beneficial effects of back pressure were observed in the strain hardening material, with reduced PDZ size, dramatically reduced corner gap, and more uniform strain distribution. For the quasi-perfect plastic material, however, the application of increasing back pressure leads to broadening of PDZ and a decrease in strain rate homogeneity. [ABSTRACT FROM AUTHOR]

The molecular equilibrium structures, electronic structures, and one- and two-photon absorption (TPA) properties of C2v(Zn(II), Fe(II) and Cu(I)) dipolar and D2d(Zn(II) and Cu(I)) and D3(Zn(II)) octupolar metal complexes featuring different functionalized bipyridyl ligands have been studied by the ZINDO-SOS method. The calculated results show that one- and two-photon absorption properties of metal complexes are strongly influenced by the nature of the ligands (donor end groups and linkers) and metal ions as well as by the symmetry of the complexes. The length of the -conjugated backbone, the Lewis acidity of the metal ions, and the increase of ligand-to-metal ratio result in a substantial enhancement of the TPA cross sections of metal complexes. Substitution of CN and NN for CC plays an important role in altering the maximum TPA wavelengths and the maximum TPA cross sections of metal complexes. Of them, the CN substituted metal complexes have relatively large TPA cross sections. Replacing styryl with thienylvinyl makes the one-photon absorption wavelength red shift and at the same time leads to a great decrease of the maximum TPA cross sections of metal complexes. The possible reason is discussed. In the range 500−1250 nm, octupolar metal complexes exhibit intense TPAs and therefore are promising candidates for TPA materials. [ABSTRACT FROM AUTHOR]

The ground and excited structures of the molecules are compared basis on the calculated by HF and CIS, respectively. The ionization potentials (IPs), electron affinities (EAs) and HOMO–LUMO gaps (ΔEHOMO–LUMO) of the oligomers are studied by the density functional theory (DFT) with B3LYP functional while the vertical excitation energies (Egs) and the maximal absorption wavelength λabs of oligomers of bifluorene and its derivatives DFE, DFA, DFBT, FDBO, and FSCHD are studied employing the time dependent density functional theory (TD-DFT) and ZINDO. Compared with BF, the derivatives DFE, DFA, and DFBT are better conjugated, easier to give an electron or a hole, as well as get an electron or a hole. Their HOMO–LUMO gaps are narrower and they have lower vertical excitation energies. The absorption and emission spectra of them are red shifting. However, FDBO and FSCHD are in the other way round. It is important that FDBO and FSCHD are good blue emitters. Copyright © 2007 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Background: Although low back pain (LBP) among nursing staff, especially in nursing aides (NAs), has been a major health problem around the world, there is limited information on its prevalence in Taiwan. In addition, various measurements have been used to determine LBP; understanding the risk factors for each measurement of LBP is essential for prevention. This study aimed to assess the prevalence of and risk factors for different measures of LBP among NAs in Taiwan. Methods: A cross-sectional study was conducted among 244 female NAs from 31 nursing homes in central Taiwan. A self-administered questionnaire, including the Nordic questionnaire and the Karasek's job content questionnaire, was used to collect data regarding five different measures of LBP and about demographic, physical and psychosocial factors. Also, on-site observation at the workplace was conducted to measure the frequency of five high risk patient-handling tasks. Results: Based on the subjects' reports on the previous twelve months, the prevalence rates for pain lasting for at least one day, seeking of medical care, intense pain, sick leave, and chronic pain were 66.0%, 43.9%, 38.1%, 10.7%, and 8.6%, respectively. While multiple logistic regression analyses indicated that the risk factors varied with different measures of LBP, at least one high risk patient-handling task and one psychosocial factor were observed to be associated each LBP related measure. Three risk factors, including manual transfer of patients between bed/wheelchair and bath cart, perceived physical exertion, and psychological demands, were consistently associated with different measures of LBP. Besides, age was found to be associated with an increased risk of only chronic pain. Conclusion: The prevalence of LBP among NAs in Taiwan is high and should be actively addressed. Certain manual patient-transfer tasks and psychological demands seemed to play more important roles in severe LBP (such as care seeking, intense pain, and sick leave) than in minor LBP (pain lasting for at least one day). Because different LBP related measures might be involved with different etiological risk factors, any LBP reduction interventions that aim to improve ergonomic and psychosocial work environments for NAs should take this information into consideration. [ABSTRACT FROM AUTHOR]

We have theoretically investigated a series of multiply N-confused porphyrins and their Zn or Cu complexes for the first time by using DFT(B3LYP/6-31G) and ZINDO/SOS methods. The electronic structure, one-photon absorption (OPA), and two-photon absorption (TPA) properties have been studied in detail. The calculated results indicate that the OPA spectra of multiply N-confused porphyrins are red-shifted and the OPA intensities decrease compared to normal porphyrin. The maximum two photon absorption wavelengths maxare blue-shifted and the TPA cross sections maxare increased 22.7-112.1 GM when the N atoms one by one are inverted from core to position to form multiply N-confused porphyrins. Especially maxof N3CP get to 164.7 GM. The electron donors -C6F5s at meso-position can make the TPA cross section maxincrease. After forming metal complexes with Cu or Zn, the TPA properties of multiply N-confused porphyrins are further increased except for N3CP, N4CP. Our theoretical findings demonstrate that the multiply N-confused prophyrins as well as their metal complexes and derivatives are promising molecules that can be assembled series of materials with large TPA cross section, and are sure to be the subject of further investigation. [ABSTRACT FROM AUTHOR]

The electronic structures, one-photon absorption (OPA), and two-photon absorption (TPA) properties of a series of ferrocene-based chromophores with TCF-type acceptors (TCF 2-dicyanomethylene-3-cyano-4-methyl-2,5-dihydrofuran) have been studied by using the ZINDO-SOS method. The results have revealed that OPA and TPA of ferrocenyl derivatives are affected by the strength of the acceptor, especially the -bridge conjugation length. The TPA cross section increases with increasing acceptor strength and -bridge conjugation length. The TCF-type acceptor with a phenyl group can lead to a larger TPA cross section. Quadrupole molecules have the largest TPA cross sections (2000-3000 GM), which are about 4 times that of the corresponding dipolar molecules, indicating larger interactions between the top and bottom branches. Finally, the origins of the two-photon excitations for ferrocenyl derivatives are analyzed. The calculations show that ferrocenyl derivatives with TCF-type acceptors (especially quadrupole molecules) are promising candidates for TPA materials. [ABSTRACT FROM AUTHOR]

The electronic structures and the one- and two-photon absorption (TPA) properties of two series of the olefin-linked paracyclophane (pCp) oligomers have been studied using AM1 and ZINDO-SOS methods. The relationship between the TPA cross sections and the molecular chain length is obtained. The maximum TPA cross section increases in proportion to Nα (N denotes the number of repeat units) and the values of α depend on different molecular structures. The olefin-linked pCp oligomers, which have good transparency and large TPA cross sections, are promising candidates for TPA materials. [ABSTRACT FROM AUTHOR]

Poly(fluorene)-type materials are widely used in polymer-based emitting devices. During operation there appears, however, an additional emission peak at around 2.3 eV, leading to both a color instability and reduced efficiency. The incorporation of the carbazole units has been proven to efficiently suppress the keto defect emission. In this contribution, we apply quantum-chemical techniques to investigate two series of alternating fluorene/carbazole oligomers and copolymers poly[2,7-(N-(2-methyl)-carbazole)-co-alt-2,7-m(9,9-dimethylfluorene)], namely, PFmCz (m = 1,2) and gain a detailed understanding of the influence of carbazole units on the electronic and optical properties of fluorene derivatives. The electronic properties of the neutral molecules, HOMO-LUMO gaps (ΔH-L), in addition to the positive and negative ions, are studied using B3LYP functional. The lowest excitation energies (Egs) and the maximal absorption wavelength λabs of PFmCz (m = 1,2) are studied, employing the time-dependent density functional theory (TD-DFT). The properties of the two copolymers, such as ΔH-L, Eg, IPs, and EAs were obtained by extrapolating those of the oligomers to the inverse chain length equal to zero (1/n = 0). The outcomes showed that the carbazole unit is a good electron-donating moiety for electronic materials, and the incorporation of carbazole into the polyfluorene (PF) backbone resulted in a broadened energy gap and a blue shift of both the absorption and photoluminescence emission peaks. Most importantly, the HOMO energies of PF1Cz and PF2Cz are both a higher average (0.4 eV) than polyfluorene (PF), which directly results in the decreasing of IPs of about 0.2 eV more than PF, indicating that the carbazole units have significantly improved the hole injection properties of the copolymers. In addition, the energy gap tends to broaden and the absorption and emission peaks are gradually blue-shifted to shorter wavelengths with an increase in the carbazole content in the copolymers. This is due to the interruption of the longer conjugation length of the backbone in the (F1Cz)n series. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 969–979, 2005 [ABSTRACT FROM AUTHOR]

The application of polyfluorenes in polymeric light-emitting diodes has been hampered because of the charge injection difficulties and the troublesome formation of a tailed emission band at long wavelengths (>500 nm) during device fabrication and operation, leading to both a color instability and reduced efficiency. The incorporation of the phenothiazine units has been proven to significantly enhance the hole injection and charge carrier balance and at the same time efficiently suppress the keto defect emission. In this contribution, we apply quantum-chemical techniques to investigate poly[10-(N-(2′-methyl)phenothiazine-3,7-diyl) and its fluorene copolymer poly[10-(N-(2′-methyl)-phenothiasine-3,7-diyl)-co-alt-2,7-(9,9-dimethylfluorene)] (PFPTZ) and gain a detailed understanding the influence of phenothiazine units on the electronic and optical properties of fluorene derivatives. Density functional theory (DFT) and time-dependent DFT approaches are employed to study the neutral molecules, HOMO-LUMO gaps (ΔH-L), the lowest excitation energies (Eg's), positive and negative ions, as well as the IPs and EAs, focusing on the superiority of the electronic and optical properties attributed to the introduction of electron-donating moiety phenothiazine (PTZ) through comparing with pristine polyfluorene. The outcomes show that the highly nonplanar conformation of phenothiazine ring in the ground state preclude sufficiently close intermolecular interactions essential to forming aggregates or excimers. Furthermore, the HOMO energies lift about 0.4 eV, and thus, the IPs decrease about 0.3 eV in PFPTZ, suggesting the significant improved hole-accepting and transporting abilities, due to the electron-donating properties of phenothiazine ring by the presence of electron-rich sulfur and nitrogen heteroatoms and highly nonplanar characters, resulting in the enhanced performances in both efficiency and brightness compared with pristine polyfluorene. In addition, even though the introduction of electron-donating moiety PTZ onto fluorene leads to a slight bathochromic shift in absorption and emission spectra, the copolymer still exhibited strong blue emission. [ABSTRACT FROM AUTHOR]

Abstract: A novel synthesis route for the preparation of Al-MCM-41 mesoporous materials has been developed using water glass and metakaolin as silica and aluminum sources and surfactant cetyltrimethylammonium bromide as structure template. The Al-MCM-41 samples were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM) and N2 isothermal adsorption–desorption measurement. The experimental results reveal that metakaolin used as aluminum source can allow the formation of well-ordered Al-MCM-41 mesoporous materials with high pore volume (ca.0.78 cm3/g), high specific surface area (ca.877 m2/g), thick channel walls (ca.1.71 nm) and uniform mesoporous diameter (ca. 2.76 nm). [Copyright &y& Elsevier]

The absorption and emission spectra for a series of substituted 1,3-diphenyl-5-pyrene-2-yl-4,5-dihydro-1H-pyrazole (DPPyP) molecules are computed by TDDFT methods. The solvent effect is modeled using the self-consistent reaction field (SCRF) method with Tomasi's polarized continuum model (PCM). The ground-state geometries were optimized by the Hartree–Fock method with the 6-31G basis set (and also with 3-21G* for molecule A) (HF/6-31G), and the lowest singlet excited-state geometries were optimized at the ab initio CIS level with the 6-31G basis set (CIS/6-31G). The calculated results indicate that the TDDFT method can reproduce the experimental values. We consider the effects of different basis sets on the optimization of the ground-state geometries. Specially, some insights on the differences observed for these compounds in changing the substituted donors (H, CH3, and NH2) and acceptor group (CN) are given; the results indicate that introduction of the donor groups will lead emission to be red-shifted, while introduction of the acceptor will induce the emission to be blue-shifted, which provides useful information for modulating light-emitting material colors. [ABSTRACT FROM AUTHOR]

Using density functional theory and the semiempirical ZINDO method, we have investigated the equilibrium geometries, electronic spectra, and the second and third hyperpolarizabilities of C74 and the metallofullerene Ca@C74. Theory predicts that Ca@C74 has greater stability than C74 and that the UV–Vis spectrum of Ca@C74 shifts to the blue. Both species possess relatively large βμ values and thus are promising as nonlinear optical materials. [Copyright &y& Elsevier]

New ligand [KH2B(tz*)2] (tz*=3,5-dimethyl-1,2,4-triazolyl) has been synthesized and the reactions of two different metal salts (copper and zinc) with the new ligand in agar gave two similar crystalline polymorphic forms: [Cu{H2B(tz*)2}2(H2O)] (1) and [Zn{H2B(tz*)2}2(H2O)] (2). A single crystal X-ray study revealed that the compound 1 was the monoclinic system with space group C2/c and a=8.462(3) A˚, b=14.039(6) A˚, c=19.991(8) A˚, β=94.622(7)°, Z=4, R1=0.0451, wR2=0.1110. And the compound 2 was the monoclinic system with space group C2/c and a=8.4214(4) A˚, b=13.8765(7) A˚, c=20.2969(6) A˚, β=95.615(2)°, Z=4, R1=0.0667, wR2=0.1375. The metal(II) ion in the complex is five-coordinated with four nitrogen atoms which come from triazolyl and one oxygen atom which come from water molecular. In both compounds, the hydrogen atoms of water molecule are connected by hydrogen bonding with N atoms of two adjacent complex molecules to form 2-D planes. The spectroscopic results are consistent with the crystallographic study. [Copyright &y& Elsevier]

Background: The composition and diversity of root microbial community are affected by plant genotypes and soil environment, which in turn affect plant growth and development. Grafting rootstock types of the apple tree can affect phenotypes in cultivation practice, but it is not clear whether grafting rootstock types can affect the composition and diversity of root microbial community and the resistance of apple tree to apple Valsa canker. Methods: To explore root microbial differences and the correlation, 16S rRNA and ITS genes were sequenced using Novaseq technology. Results: The results showed that the influence of grafting rootstock types on the composition of the root fungal community was greater than that of bacteria. And the bacterial community richness was higher in the healthy (OTUs: 1693) and dwarfing rootstock (OTUs: 1526) than in the disease (OTUs: 1181) and standard rootstock (OTUs: 1412), while the fungal community richness was the opposite. Moreover, the bacterial abundance of root zone, rhizosphere, and root endophytic microorganisms with the same grafting rootstock type exhibited a decreasing trend. Results of Nested PCR assay on soil and root tissue of Valsa mali showed that the content of V. mali in dwarfing rootstocks are lower than standard rootstocks. These results suggest that apple trees grafting with dwarfing rootstocks are more resistant to V. mali than standard rootstocks. Conclusions: Under different grafting types, the effect on the composition of fungal community in apple tree root was greater than that of bacteria. The bacterial community in dwarfing rootstocks is more abundant and diverse, including more beneficial microorganisms. Therefore, dwarfing rootstock is more conducive to the resistance to apple Valsa canker from biological control. [ABSTRACT FROM AUTHOR]

Purpose: To investigate the effect of androgen deprivation therapy (ADT) on health-related quality of life (HRQOL) in Asian men with all stages of prostate cancer. Materials and Methods: READT (real-life evaluation of the effect of ADT in prostate cancer patients in Asia) was a multicenter, prospective observational study involving six sites across four Asian populations. We enrolled eligible prostate cancer patients, who opted for ADT alone or in combination without prior neoadjuvant or adjuvant ADT within 12 months. The EuroQoL-5 dimensions, 5 level scale (EQ-5D-5L) utility index scores and visual analog scale (VAS) were evaluated at baseline, month 6 and month 12. Results: A total of 504 patients were recruited into READT between September 2016 and May 2020 with 52.9% diagnosed with metastatic prostate cancer. The EQ-5D-5L was evaluable in 442/504 (87.7%) of patients. Overall baseline EQ-5D-5L utility index score was 0.924 (interquartile range [IQR] 0.876–1.000). We observed a statistically significant difference in baseline EQ-5D-5L utility index score among different populations with a median EQ-5D-5L utility index score of 1 for Taiwan & Hong Kong, 0.897 for China and 0.838 for Malaysia. Similar trend was observed throughout multiple treatment timepoints. Stage IV prostate cancer were significantly associated with a lower baseline EQ-5D-5L utility index score compared to stage I–III prostate cancer, producing a median disutility value of -0.080. Participants had a high median VAS (80, IQR 70–90), indicating good overall health on average during ADT initiation. Conclusions: The study highlights the differences in health state utility index scores among various Asian prostate cancer patients receiving ADT at real-world setting. Our findings will be informative and useful in cost-effectiveness evaluation and policy decision making. [ABSTRACT FROM AUTHOR]