Giant Carrier Mobility in a Room-Temperature Ferromagnetic VSi2N4 Monolayer.

Using density functional theory (DFT), we investigate that two possible phases of VSi2N4 (VSN) may be realized, one called the "H phase" corresponding to what is known from calculation and herein the other new "T phase" being stabilized by a biaxial tensile strain of 3%. Significantly, the H phase is predicted to display a giant carrier mobility of 1 × 106 cm2 V-1 s-1, which exceeds that for most 2D magnetic materials, with a Curie temperature (TC) exceeding room temperature and a band gap of 2.01 eV at the K point. Following the H-T phase transition, the direct band gap shifts to the Γ point and increases to 2.59 eV. The Monte Carlo (MC) simulations also indicate that TC of the T phase VSN can be effectively modulated by strain, reaching room temperature under a biaxial strain of -4%. These results show that VSN should be a promising functional material for future nanoelectronics.

Design, synthesis, and SAR study of novel flavone 1,2,4-oxadiazole derivatives with anti-inflammatory activities for the treatment of Parkinson's disease.

Inflammation is one of a major feature of Parkinson's disease (PD) which poses a threat to people's health in the world. It has been reported that antioxidation and anti-inflammation have significant effects on the treatment of PD. 1,2,4-oxadiazole and flavone derivatives have remarkable antioxidant and anti-inflammatory activities. In order to find highly effective drugs for PD treatment, based on the remarkable anti-inflammatory and antioxidant activities of the 1,2,4-oxadiazole pharmacophore and the flavonoid pharmacophore, we designed and synthesized a novel series of 3-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenyl-4H-chromen-4-one derivatives by pharmacophore combination, and evaluated their anti-inflammatory and antioxidation activities for PD treatment. Preliminary structure-activity relationship (SAR) analysis was conducted by their inhibitory activities against reactive oxygen species (ROS) and NO release in LPS-induced BV2 Microglia cells, and the optimal compound Flo8 exhibited the most potent anti-inflammatory and antioxidant activities. Both in vivo and in vitro results showed that Flo8 inhibited neuronal apoptosis by inhibiting inflammatory and apoptotic signaling pathways. In vivo studies also showed that the compound Flo8 ameliorated motor and behavioral deficits and increased serum dopamine levels in MPTP-induced PD model mice. Taken together, this study demonstrated the compound Flo8 could be a promising agent for the treatment of PD.

Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials.

Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational methods are used to demonstrate how these effects manifest in materials spectroscopy. Connection is made considering chlorophyll-a as a paradigm for molecular spectroscopy, 22 iconic materials as paradigms for 3D materials spectroscopy, and the VN - defect in hexagonal boron nitride as an example of the spectroscopy of defects in 2D materials pertaining to nanophotonics. Defects can equally be thought of as being "molecular" and "materials" in nature and hence bridge the relms of molecular and materials spectroscopies. It is concluded that the density functional HSE06, currently considered as the standard for accurate calculations of materials spectroscopy, should be replaced, in most instances, by the computationally similar but asymptotically corrected CAM-B3LYP functional, with some specific functionals for materials-use only providing further improvements.

Accurate prediction of the properties of materials using the CAM-B3LYP density functional.

Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in materials science are rare. We describe an implementation of the CAM-B3LYP range-separated functional within the Vienna Ab-initio Simulation Package (VASP) framework, together with its analytical functional derivatives. Results obtained for eight representative materials: aluminum, diamond, graphene, silicon, NaCl, MgO, 2D h-BN, and 3D h-BN, indicate that CAM-B3LYP predictions embody mean-absolute deviations (MAD) compared to HSE06 that are reduced by a factor of six for lattice parameters, four for quasiparticle band gaps, three for the lowest optical excitation energies, and six for exciton binding energies. Further, CAM-B3LYP appears competitive compared to ab initio G0 W0 and Bethe-Salpeter equation approaches. The CAM-B3LYP implementation in VASP was verified by comparison of optimized geometries and reaction energies for isolated molecules taken from the ACCDB database, evaluated in large periodic unit cells, to analogous results obtained using Gaussian basis sets. Using standard GW pseudopotentials and energy cutoffs for the plane-wave calculations and the aug-cc-pV5Z basis set for the atomic-basis ones, the MAD in energy for 1738 chemical reactions was 0.34 kcal mol-1 , while for 480 unique bond lengths this was 0.0036 Å; these values reduced to 0.28 kcal mol-1 (largest error 0.94 kcal mol-1 ) and 0.0009 Å by increasing the plane-wave cutoff energy to 850 eV.

Biochanin A protect against lipopolysaccharide-induced acute lung injury in mice by regulating TLR4/NF-κB and PPAR-γ pathway.

Acute lung injury (ALI) is a serious respiratory syndrome featured with uncontrolled inflammatory response. Biochanin A has been showed to possess and anti-inflammatory effect. This study intended to explore the suppression of biochanin A on lipopolysaccharide (LPS)-induced ALI in mice. Seven hours later LPS-induced ALI model established, the indexes including, pathological changes, MPO activity, wet/dry ratio, proinflammatory cytokines TNF-α, IL-1ß, and IL-6, production, as well as and TLR4/NF-κB and PPAR-γ signaling pathway expression were compared bwtween different groups. In addition, bronchoalveolar lavage fluid (BALF) was collected and the levels of total protein, inflammatory cells and TNF-α, IL-1ß, and IL-6 were detected. The results revealed that LPS lead to significantly lung pathological injury, and damage of lung vascular permeability showing by higher lung wet/dry ratio and total protein levels in the BALF when compared to the control group mice. However, these changes significantly reversed by biochanin A. Moreover, the levels of inflammatory cells in BALF, proinflammatory cytokines TNF-α, IL-1ß, and IL-6, in both lung and BALF were also dose-dependently reduced by biochanin A during ALI process. To investigate the anti-inflammatory mechanisms of biochanin A, we found that biochanin A significantly inhibited the activation of TLR4/NF-κB signaling pathway induced by LPS. Furthermore, the expression of PPAR-γ also markedly increased in the mice after treated with biochanin A. In conclusion, biochanin A alleviated LPS-induced ALI by inhibiting the inflammatory response, which was mediated via down-regulating the activation of TLR4/NF-κB signaling pathway and enhancing the expression of PPAR-γ.

Near-infrared light activatable hydrogels for metformin delivery.

Drug loaded hydrogels have proven to be versatile controlled-release systems. We report here on heat active hydrogel formation by mixing graphene oxide (GO) or carboxyl enriched reduced graphene oxide (rGO-COOH) with metformin hydrochloride, an insulin sensitizer drug currently used as the first line therapy to treat patients with type 2 diabetes. The driving forces of the gelation process between the graphene-based nanomaterial and metformin are hydrogen bonding and electrostatic interactions, weakened at elevated temperature. Using the excellent photothermal properties of the graphene matrixes, we demonstrate that these supramolecular drug reservoirs can be photothermally activated for transdermal metformin delivery. A sustained delivery of metformin was achieved using a laser power of 1 W cm-2. In vitro assessment of the key target Glucose-6 Phosphatase (G6P) gene expression using a human hepatocyte model confirmed that metformin activity was unaffected by photothermal activation. In vivo, metformin was detected in mice plasma at 1 h post-activation of the metformin loaded rGO-COOH gel.

Supercapacitive performance of TiO2 boosted by a unique porous TiO2/Ti network and activated Ti3.

TiO2 has been reported to have considerable capacity through appropriate surface modification. Previous studies of TiO2-based supercapacitors mainly focused on anodized TiO2 nanotubes and TiO2 powder, even though the capacitance still lags behind that of carbon-base materials. In this work, a three-dimensional porous TiO2/Ti (PTT) network was constructed by anodic oxidation and its capacitance was boosted by subsequent aluminum-reduction process. Activated Ti3+ was proved to be being successfully introduced into the surface of pristine PTT, resulting in the prominent enhancement of supercapacitive performance. An areal capacitance of 81.75 mF cm-2 was achieved from Al-reduced PTT (Al-PTT) at 500 °C in 1 M H2SO4 electrolyte, which was among the highest value of pure TiO2-based electrodes. Good electrochemical stability was also confirmed by the 3.12% loss of the highest capacity after 5000 CV cycles. More importantly, the activated Ti3+/Ti4+ redox couple in modified TiO2 is solidly confirmed by being directly observed in CV curves. The capacitive mechanism of the redox reaction is also studied by electrochemical tests. The construction of a 3D porous network structure and efficient Ti3+ introduction provide an effective method to boost the supercapacitive performance of TiO2-based materials for energy storage applications.

Modeling and mitigating fatigue-related accident risk of taxi drivers.

Taxi drivers worldwide often have very long driving hours and experience frequent fatigue. These conditions are associated with a high prevalence of fatigue and accidents. However, the key factors that distinguish high/low fatigue-related accident risk (FRAR) taxi drivers are uncertain. By examining a series of potential factors related with fatigue or accident risk as discussed in previous research, the objective was to find out the most important factors that relate to taxi driver's FRAR, and to investigate the association of these factors and taxi driver's FRAR. Modeling methods were applied to questionnaire data collected from Beijing taxi drivers. A 269-sample dataset was analyzed to identify key factors related to FRAR and to fit FRAR prediction models. The model's performance on high-risk driver prediction was then tested using another independently collected 100-sample dataset. High-risk taxi drivers had significantly longer driving hours per working day, lower rest ratios, less driving experience, and were more confident about their fatigue resistance. The FRAR model with only four major measurable predictors achieved a sensitivity of 91.9% and a specificity of 94.6% on predicting labeled data. Adjusting drive-rest habits and self-evaluation pertaining to these predictors is good for high-risk drivers to mitigate their accident risk. It was concluded that taxi drivers' drive-rest habits, experience, and intention for fatigue driving are crucial, and to a large degree determine their FRAR, and the prediction model can satisfactorily identify high-risk taxi drivers.

Cyanine platelet single crystals: growth, crystal structure and optical spectra.

Crystalline organic semiconducting materials are much in demand for multiple electronic and optoelectronic device applications. Here, solution grown ultrathin rhombic crystals of a trimethine carbocyanine anionic dye are used to establish relationships between structural and optical properties. The dye crystallized in the monoclinic space group P21/c featuring alternating layers of molecules in two different herringbone type patterns, with perchlorate counterions located mostly within one of the two layers. Micro transmittance spectroscopy revealed a broadened spectrum compared to those obtained in solution and in an amorphous thin film. Using polarized light, transmission spectroscopy revealed strong low-energy and weak high-energy bands polarized along the crystallographic b- and c-axis, respectively. Using the extended dipole approximation, significant exciton couplings are predicted between neighboring molecules in the crystal, of the order of the intrinsic monomer reorganization energies associated with nuclear relaxation after excitation, depicting a complex spectral scenario. The exciton coupling pattern explains the relative energies of the b- and c-polarized components but the observed intensities are opposite to expectations based on chromophore alignment within the crystal.

Faraday cage screening reveals intrinsic aspects of the van der Waals attraction.

General properties of the recently observed screening of the van der Waals (vdW) attraction between a silica substrate and silica tip by insertion of graphene are predicted using basic theory and first-principles calculations. Results are then focused on possible practical applications, as well as an understanding of the nature of vdW attraction, considering recent discoveries showing it competing against covalent and ionic bonding. The traditional view of the vdW attraction as arising from pairwise-additive London dispersion forces is considered using Grimme's "D3" method, comparing results to those from Tkatchenko's more general many-body dispersion (MBD) approach, all interpreted in terms of Dobson's general dispersion framework. Encompassing the experimental results, MBD screening of the vdW force between two silica bilayers is shown to scale up to medium separations as 1.25 de/d, where d is the bilayer separation and de is its equilibrium value, depicting antiscreening approaching and inside de Means of unifying this correlation effect with those included in modern density functionals are urgently required.

An investigation of detection biases in the unattended periphery during simulated driving.

While people often think they veridically perceive much of the visual surround, recent findings indicate that when asked to detect targets such as gratings embedded in visual noise, observers make more false alarms in the unattended periphery. Do these results from psychophysics studies generalize to more ecologically valid settings? We used a modern game engine to create a simulated driving environment where participants (as drivers) had to make judgments about the colors of pedestrians' clothing in the periphery. Confirming our hypothesis based on previous psychophysics studies, we found that subjects showed liberal biases for unattended locations when detecting specific colors of pedestrians' clothing. A second experiment showed that this finding was not simply due to a confirmation bias in decision-making when subjects were uncertain. Together, these results support the idea that in everyday visual experience, there is subjective inflation of experienced detail in the periphery, which may happen at the decisional level.

Flexible Nanoholey Patches for Antibiotic-Free Treatments of Skin Infections.

Despite the availability of different antibiotics, bacterial infections are still one of the leading causes of hospitalization and mortality. The clinical failure of antibiotic treatment is due to a general poor antibiotic penetration to bacterial infection sites as well as the development of antibiotic-resistant pathogens. In the case of skin infection, the wound is covered by exudate, making it impermeable to topical antibiotics. The development of a flexible patch allowing a rapid and highly efficient treatment of subcutaneous wound infections via photothermal irradiation is presented here. The skin patch combines the near-infrared photothermal properties of a gold nanohole array formed by self-assembly of colloidal structures on flexible polyimide films with that of reduced graphene oxide nanosheets for laser-gated pathogen inactivation. In vivo tests performed on mice with subcutaneous skin infection and treated with the photothermal skin patch show wound healing of the infected site, while nontreated areas result in necrotic muscular fibers and bacterial infiltrate. No loss in efficiency is observed upon multiple use of these patches during in vivo experiments because of their robustness.

Electrophoretic Approach for the Simultaneous Deposition and Functionalization of Reduced Graphene Oxide Nanosheets with Diazonium Compounds: Application for Lysozyme Sensing in Serum.

Electrophoretic deposition (EPD) of reduced graphene oxide nanosheets (rGO) offers several advantages over other surface coating approaches, including process simplicity, uniformity of the deposited films, and good control of the film thickness. The EPD conditions might also be of interest for the reduction of diazonium salts, which upon the release of N2 molecules and generation of radicals, can form covalent bonds with the sp2 hybridized carbon lattice atoms of rGO films. In this work, we report on the coating of gold electrodes in one step with rGO/polyethylenimine (PEI) thin films and their simultaneous modification using different phenyl (Ph) diazonium salt precursors bearing various functionalities such as -B(OH)2, -COOH, and -C≡CH. We show further the interest of such interfaces for designing highly sensitive sensing platforms. Azide-terminated lysozyme aptamers were clicked onto the rGO/PEI/Ph-alkynyl matrix and used for the sensing of lysozyme levels in patients suffering from inflammatory bowel disease (IBD), where lysozyme levels are up-regulated. The approach attained the required demand for the determination of lysozyme level in patients suffering from IBD with a 200 fM detection limit and a linear range up to 20 pM without signal amplification.

Selective isolation and eradication of E. coli associated with urinary tract infections using anti-fimbrial modified magnetic reduced graphene oxide nanoheaters.

The fast and efficient elimination of pathogenic bacteria from water, food or biological samples such as blood remains a challenging task. Magnetic isolation of bacteria from complex media holds particular promise for water disinfection and other biotechnological applications employing bacteria. When it comes to infectious diseases such as urinary tract infections, the selective removal of the pathogenic species in complex media such as human serum is also of importance. This issue can only be accomplished by adding pathogen specific targeting sites onto the magnetic nanostructures. In this work, we investigate the potential of 2-nitrodopamine modified magnetic particles anchored on reduced graphene oxide (rGO) nanocomposites for rapid capture and efficient elimination of E. coli associated with urinary tract infections (UTIs) from water and serum samples. An optimized magnetic nanocarrier achieves a 99.9% capture efficiency even at E. coli concentrations of 1 × 101 cfu mL-1 in 30 min. In addition, functionalization of the nanostructures with poly(ethylene glycol) modified pyrene units and anti-fimbrial E. coli antibodies allowed specific elimination of E. coli UTI89 from serum samples. Irradiation of the E. coli loaded nanocomposite with a near-infrared laser results in the total ablation of the captured pathogens. This method can be flexibly modified for any other pathogenic bacteria, depending on the antibodies used, and might be an interesting alternative material for a magnetic-based body fluid purification approach.

Surface Plasmon Resonance based sensing of lysozyme in serum on Micrococcus lysodeikticus-modified graphene oxide surfaces.

Lysozyme is an enzyme found in biological fluids, which is upregulated in leukemia, renal diseases as well as in a number of inflammatory gastrointestinal diseases. We present here the development of a novel lysozyme sensing concept based on the use of Micrococcus lysodeikticus whole cells adsorbed on graphene oxide (GO)-coated Surface Plasmon Resonance (SPR) interfaces. M. lysodeikticus is a typical enzymatic substrate for lysozyme. Unlike previously reported sensors which are based on the detection of lysozyme through bioaffinity interactions, the bioactivity of lysozyme will be used here for sensing purposes. Upon exposure to lysozyme containing serum, the integrity of the bacterial cell wall is affected and the cells detach from the GO based interfaces, causing a characteristic decrease in the SPR signal. This allows sensing the presence of clinically relevant concentrations of lysozyme in undiluted serum samples.

Light-Triggered Release of Biomolecules from Diamond Nanowire Electrodes.

The controlled release of biomolecules from a substrate surface is a challenging task. Photocleavable linkers appear as attractive candidates for light-triggered delivery. We show here the possibility of creating photoactivable diamond nanowire interfaces, from which molecules can be photochemically released upon irradiation at 365 nm for several minutes. The approach is based on the covalent modification of boron-doped diamond nanowires (BDD NWs) with o-nitrobenzyl containing ligands, to which different biomolecules can be attached via amide bond formation. The photodecomposition reaction and the subsequent release of small proteins such as lysozyme or enzymes such as horseradish peroxidase (HRP) are investigated using electrochemical impedance spectroscopy. Using a colorimetric assay, we demonstrate that, while complete cleavage of HRP was achieved upon irradiation for 10 min at 1 W cm(-2), this exposure time resulted in a partial loss of enzymatic activity.

Vertically Aligned Nitrogen-Doped Carbon Nanotube Carpet Electrodes: Highly Sensitive Interfaces for the Analysis of Serum from Patients with Inflammatory Bowel Disease.

The number of patients suffering from inflammatory bowel disease (IBD) is increasing worldwide. The development of noninvasive tests that are rapid, sensitive, specific, and simple would allow preventing patient discomfort, delay in diagnosis, and the follow-up of the status of the disease. Herein, we show the interest of vertically aligned nitrogen-doped carbon nanotube (VA-NCNT) electrodes for the required sensitive electrochemical detection of lysozyme in serum, a protein that is up-regulated in IBD. To achieve selective lysozyme detection, biotinylated lysozyme aptamers were covalently immobilized onto the VA-NCNTs. Detection of lysozyme in serum was achieved by measuring the decrease in the peak current of the Fe(CN)6(3-/4-) redox couple by differential pulse voltammetry upon addition of the analyte. We achieved a detection limit as low as 100 fM with a linear range up to 7 pM, in line with the required demands for the determination of lysozyme level in patients suffering from IBD. We attained the sensitive detection of biomarkers in clinical samples of healthy patients and individuals suffering from IBD and compared the results to a classical turbidimetric assay. The results clearly indicate that the newly developed sensor allows for a reliable and efficient analysis of lysozyme in serum.

Designing Fatigue Warning Systems: The perspective of professional drivers.

Professional drivers have been characterized as experiencing heavy fatigue resulting from long driving time in their daily work. This study aimed to explore the potential demand of Fatigue Warning Systems (FWSs) among professional drivers as a means of reducing the danger of fatigue driving and to examine their opinions regarding the design of FWSs. Six focus groups with 35 participants and a questionnaire survey with 600 respondents were conducted among Chinese truck and taxi drivers to collect qualitative and quantitative data concerning the current situation of fatigue driving and opinions regarding the design of FWSs. The results revealed that both truck and taxi drivers had a positive attitude toward FWSs, and they hoped this system could not only monitor and warn them regarding their fatigue but also somewhat relieve their fatigue before they could stop and rest. As for warning signals, participants preferred auditory warnings, as opposed to visual, vibrotactile or electric stimuli. Interestingly, it was proposed that verbal warnings involving the information regarding consequences of fatigue driving or the wishes of drivers' family members would be more effective. Additionally, different warning patterns, including graded, single and continuous warnings, were discussed in the focus group. Finally, the participants proposed many other suggestions, as well as their concerns regarding FWSs, which will provide valuable information for companies who wish to develop FWSs for professional drivers.

Green chemistry approach for the synthesis of ZnO-carbon dots nanocomposites with good photocatalytic properties under visible light.

We report on a simple and one-pot synthetic method to produce ZnO/carbon quantum dots (ZnO/CQDs) nanocomposites. The morphological features and chemical composition of the nanocomposites were characterized using X-ray photoelectron spectroscopy (XPS), Fourier transform infrared (FTIR) spectroscopy, thermogravimetric analyses (TGA), X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The optical properties of the nanocomposites were examined using UV-visible (UV-vis) spectrophotometry. The photocatalytic activity of the ZnO/CQDs was evaluated for the degradation of a model organic pollutant, rhodamine B, under visible light irradiation at room temperature. The highly efficient photodegradation capability of the nanocomposite was demonstrated by comparison with ZnO particles, prepared using identical experimental conditions. Overall, the present approach adheres to green chemistry principles and the nanocomposite holds promise for the development of remarkably efficient catalytic systems.