Single layer lead iodide: Computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling

Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices. By using density functional theory (DFT) method, here we for the first time investigate the structure, stability, electronic and optical properties of monolayer lead iodide (PbI2). The stability of PbI2 monolayer is first confirmed by phonon dispersion calculation. Compared to the calculation using generalized gradient approximation, screened hybrid functional and spin–orbit coupling effects can not only predicts an accurate bandgap (2.63 eV), but also the correct position of valence and conduction band edges. The biaxial strain can tune its bandgap size in a wide range from 1 eV to 3 eV, which can be understood by the strain induced uniformly change of electric field between Pb and I atomic layer. The calculated imaginary part of the dielectric function of 2D graphene/PbI2 van der Waals type hetero-structure shows significant red shift of absorption edge compared to that of a pure monolayer PbI2. Our findings highlight a new interesting 2D material with potential applications in nanoelectronics and optoelectronics.

Enhanced earth grid performance by improved conductor properties

Encroaching built environment with increased fault current levels is demanding a robust design approach and prolonged improved performance of the earth grid. With this in mind, the aim of the project was to perform a sensitivity analysis of the earth grid and an earthing performance evaluation with graphene coated conductors. Subsequent to these, a conceptual design to continuously monitor the performance of the earth grid was developed. In this study, earth grid design standards were compared to evaluate their appropriate use in determining the safety condition. A process to grow a thin film of graphene on the surface of cylindrical copper rods was developed to evaluate earthing performance in terms of conductivity and corrosion susceptibility.

Influence of interlayer properties on the blast performance of laminated glass panels

This paper investigates the influence of interlayer properties on the blast performance of laminated glass (LG) panels. A parametric study is carried out by varying the thickness and Young’s modulus (E) of the interlayer under two different blast loads. Results indicate the existence of a critical interlayer thickness (or E) that causes the onset of interlayer failure. This should be achieved in the design to enhance energy absorption, reduce support reactions and initiate a safer failure mode. Present findings provide information to achieve such design targets and enable safe and efficient performance of LGs under credible blast loads.

Multimodal imaging of the collagen and elastic fibre networks in the bovine intervertebral disc

INTRODUCTION. The intervertebral disc is the largest avascular structure in the human body, withstanding transient loads of up to nine times body weight during rigorous physical activity. The key structural elements of the disc are a gel-like nucleus pulposus surrounded by concentric lamellar rings containing criss-crossed collagen fibres. The disc also contains an elastic fiber network which has been suggested to play a structural role, but to date the relationship between the collagen and elastic fiber networks is unclear. CONCLUSION. The multimodal transmitted and reflected polarized light microscopy technique developed here allows clear differentiation between the collagen and elastic fiber networks of the intervertebral disc. The ability to image unstained specimens avoids concerns with uneven stain penetration or specificity of staining. In bovine tail discs, the elastic fiber network is intimately associated with the collagen network.

Ratcheting and wear behavior of Australian rail steel: Experimental investigation of material properties and sampling method

To The ratcheting behavior of high-strength rail steel (Australian Standard AS1085.1) is studied in this work for the purpose of predicting wear and damage to the rail surface. Historically, researchers have used circular test coupons obtained from the rail head to conduct cyclic load tests, but according to hardness profile data, considerable variation exists across the rail head section. For example, the induction-hardened rail (AS1085.1) shows high hardness (400-430 HV100) up to four-millimeters into the rail head’s surface, but then drops considerably beyond that. Given that cyclic test coupons five millimeters in diameter at the gauge area are usually taken from the rail sample, there is a high probability that the original surface properties of the rail do not apply across the entire test coupon and, therefore, data representing only average material properties are obtained. In the literature, disks (47 mm in diameter) for a twin-disk rolling contact test machine have been obtained directly from the rail sample and used to validate rolling contact fatigue wear models. The question arises: How accurate are such predictions? In this research paper, the effect of rail sampling position on the ratcheting behavior of AS1085.1 rail steel was investigated using rectangular shaped specimens. Uniaxial stress-controlled tests were conducted with samples obtained at four different depths to observe the ratcheting behaviour of each. Micro-hardness measurements of the test coupons were carried out to obtain a constitutive relationship to predict the effect of depth on the ratcheting behaviour of the rail material. This work ultimately assists the selection of valid material parameters for constitutive models in the study of rail surface ratcheting.

Performance of soft-hard-soft (SHS) cement based composite subjected to blast loading with consideration of interface properties

This paper presents a combined experimental and numerical study on the damage and performance of a soft-hard-soft (SHS) multi-layer cement based composite subjected to blast loading which can be used for protective structures and infrastructures to resist extreme loadings, and the composite consists of three layers of construction materials including asphalt concrete (AC) on the top, high strength concrete (HSC) in the middle, and engineered cementitious composites (ECC) at the bottom. To better characterize the material properties under dynamic loading, interface properties of the composite were investigated through direct shear test and also used to validate the interface model. Strain rate effects of the asphalt concrete were also studied and both compressive and tensile dynamic increase factor (DIF) curves were improved based on split Hopkinson pressure bar (SHPB) test. A full-scale field blast test investigated the blast behavior of the composite materials. The numerical model was established by taking into account the strain rate effect of all concrete materials. Furthermore, the interface properties were also considered into the model. The numerical simulation using nonlinear finite element software LS-DYNA agrees closely with the experimental data. Both the numerical and field blast test indicated that the SHS composite exhibited high resistance against blast loading.

Hyaluronic acid enhances the mechanical properties of tissue-engineered cartilage constructs

There is a need for materials that are well suited for cartilage tissue engineering. Hydrogels have emerged as promising biomaterials for cartilage repair, since, like cartilage, they have high water content, and they allow cells to be encapsulated within the material in a genuinely three-dimensional microenvironment. In this study, we investigated the mechanical properties of tissue-engineered cartilage constructs using in vitro culture models incorporating human chondrocytes from osteoarthritis patients. We evaluated hydrogels formed from mixtures of photocrosslinkable gelatin-methacrylamide (Gel-MA) and varying concentrations (0–2%) of hyaluronic acid methacrylate (HA-MA). Initially, only small differences in the stiffness of each hydrogel existed. After 4 weeks of culture, and to a greater extent 8 weeks of culture, HA-MA had striking and concentration dependent impact on the changes in mechanical properties. For example, the initial compressive moduli of cell-laden constructs with 0 and 1% HA-MA were 29 and 41 kPa, respectively. After 8 weeks of culture, the moduli of these constructs had increased to 66 and 147 kPa respectively, representing a net improvement of 69 kPa for gels with 1% HA-MA. Similarly the equilibrium modulus, dynamic modulus, failure strength and failure strain were all improved in constructs containing HA-MA. Differences in mechanical properties did not correlate with glycosaminoglycan content, which did not vary greatly between groups, yet there were clear differences in aggrecan intensity and distribution as assessed using immunostaining. Based on the functional development with time in culture using human chondrocytes, mixtures of Gel-MA and HA-MA are promising candidates for cartilage tissue-engineering applications.

A two-stage SVM method to predict membrane protein types by incorporating amino acid classifications and physicochemical properties into a general form of Chou's PseAAC

Membrane proteins play important roles in many biochemical processes and are also attractive targets of drug discovery for various diseases. The elucidation of membrane protein types provides clues for understanding the structure and function of proteins. Recently we developed a novel system for predicting protein subnuclear localizations. In this paper, we propose a simplified version of our system for predicting membrane protein types directly from primary protein structures, which incorporates amino acid classifications and physicochemical properties into a general form of pseudo-amino acid composition. In this simplified system, we will design a two-stage multi-class support vector machine combined with a two-step optimal feature selection process, which proves very effective in our experiments. The performance of the present method is evaluated on two benchmark datasets consisting of five types of membrane proteins. The overall accuracies of prediction for five types are 93.25% and 96.61% via the jackknife test and independent dataset test, respectively. These results indicate that our method is effective and valuable for predicting membrane protein types. A web server for the proposed method is available at http://www.juemengt.com/jcc/memty_page.php

Synthesis and properties of fullerene C60 and C70 spin probes containing isoindoline nitroxides

Three fullerene isoindoline nitroxides N-methyl-3,4-fulleropyrrolidine-2-spiro-5′- (1′,1′,3′,3′-tetramethylisoindolin-2′-yloxyl), (C60-(TMIO)m, and C70-(TMIO)n) were synthesized by the covalent bonding of 5-formyl-1,1,3,3-tetramethyl isoindolin-2-yloxyl to the fullerenes C60 and C70. Significantly, the X-ray photoelectron spectra indicated the characteristic N 1s signals of NO. at 402 eV. The atomic force microscope morphologies showed that the average particle sizes of C60-(TMIO)m and C70-(TMIO)n were 38 and 15 nm. The electrochemical experiments indicated that fullerene bound isoindoline nitroxides retained similar electrochemical properties and redox reaction mechanisms as the parent nitroxides. The electron paramagnetic resonance spectra of the fullerene isoindoline nitroxides all exhibited the hyperfine splittings and characteristic spectra of tetramethyl isoindoline nitroxides, with typical nitroxide g-values and nitrogen isotropic hyperfine coupling constants. Therefore, these fullerene isoindoline nitroxides may be considered as potential candidates for novel biological spin probes using electron paramagnetic resonance spectroscopy.

Fractal and multifractal properties of a family of fractal networks

In this work, we study the fractal and multifractal properties of a family of fractal networks introduced by Gallos et al (2007 Proc. Nat. Acad. Sci. USA 104 7746). In this fractal network model, there is a parameter e which is between 0 and 1, and allows for tuning the level of fractality in the network. Here we examine the multifractal behavior of these networks, the dependence relationship of the fractal dimension and the multifractal parameters on parameter e. First, we find that the empirical fractal dimensions of these networks obtained by our program coincide with the theoretical formula given by Song et al (2006 Nature Phys. 2 275). Then from the shape of the τ(q) and D(q) curves, we find the existence of multifractality in these networks. Last, we find that there exists a linear relationship between the average information dimension 〈D(1)〉 and the parameter e.

Synthesis and luminescent properties of star-burst D-Pi-A compounds based on 1,3,5-triazine core and carbazole end-capped phenylene ethynylene arms

Two new star-burst compounds based on 1,3,5-triazine core and carbazole end-capped phenylene ethynylene arms (1a and 1b) were synthesized and characterized. Their photophysical properties were investigated systematically via spectroscopic and theoretical methods. Both compounds exhibit strong 1π–π⁎ transitions in the UV region and intense 1π–π⁎/intramolecular charge transfer (1ICT) absorption bands in the UV–vis region. Introducing the carbazole end-capped phenylene ethynylene arm on the 1,3,5-triazine core causes a slight bathochromic shift and enhanced molar extinction coefficient of the 1π–π⁎/1ICT transition band. Both compounds are emissive in solution at room temperature and 77 K, which exhibit pronounced positive solvatochromic effect. The emitting state could be ascribed to 1ICT state in more polar solvent, and 1π–π⁎ state in low-polarity solvent. The high emission quantum yields (Φem=0.90~1.0) of 1a and 1b (in hexane and toluene) make them potential candidates as efficient light-emitting materials. The spectroscopic studies and theoretical calculations indicate that the photophysical properties of these compounds can be tuned by the carbazole end-capped phenylene ethynylene arm, which would also be useful for rational design of photofunctional materials.

Topological properties and fractal analysis of a recurrence network constructed from fractional Brownian motions

Many studies have shown that we can gain additional information on time series by investigating their accompanying complex networks. In this work, we investigate the fundamental topological and fractal properties of recurrence networks constructed from fractional Brownian motions (FBMs). First, our results indicate that the constructed recurrence networks have exponential degree distributions; the average degree exponent 〈λ〉 increases first and then decreases with the increase of Hurst index H of the associated FBMs; the relationship between H and 〈λ〉 can be represented by a cubic polynomial function. We next focus on the motif rank distribution of recurrence networks, so that we can better understand networks at the local structure level. We find the interesting superfamily phenomenon, i.e., the recurrence networks with the same motif rank pattern being grouped into two superfamilies. Last, we numerically analyze the fractal and multifractal properties of recurrence networks. We find that the average fractal dimension 〈dB〉 of recurrence networks decreases with the Hurst index H of the associated FBMs, and their dependence approximately satisfies the linear formula 〈dB〉≈2-H, which means that the fractal dimension of the associated recurrence network is close to that of the graph of the FBM. Moreover, our numerical results of multifractal analysis show that the multifractality exists in these recurrence networks, and the multifractality of these networks becomes stronger at first and then weaker when the Hurst index of the associated time series becomes larger from 0.4 to 0.95. In particular, the recurrence network with the Hurst index H=0.5 possesses the strongest multifractality. In addition, the dependence relationships of the average information dimension 〈D(1)〉 and the average correlation dimension 〈D(2)〉 on the Hurst index H can also be fitted well with linear functions. Our results strongly suggest that the recurrence network inherits the basic characteristic and the fractal nature of the associated FBM series.

Magnetic and morphological properties of ferrofluid-impregnated hydroxyapatite/collagen scaffolds

In this article we present the morphological and magnetic characterization of ferrofluid-impregnated biomimetic scaffolds made of hydroxyapatite and collagen used for bone reconstruction. We describe an innovative and simple impregnation process by which the ferrofluid is firmly adsorbed onto the hydroxyapatite/collagen scaffolds. The process confers sufficient magnetization to attract potential magnetic carriers, which may be used to transport bioactive agents that favour bone regeneration. The crystalline structure of the magnetite contained in the ferrofluid is preserved and its quantity, estimated from the weight gain due to the impregnation process, is consistent with that obtained from energy dispersive X-ray spectroscopy. The magnetization, measured with a superconducting quantum interference device, is uniform throughout the scaffolds, demonstrating the efficiency of the impregnation process. The field emission gun scanning electron microscopy characterization demonstrates that the process does not alter the morphology of the hydroxyapatite/collagen scaffolds, which is essential for the preservation of their bioactivity and consequently for their effectiveness in promoting bone formation.

Plasma polymerization of 1,1,1-trichloroethane yields a coating with robust antibacterial surface properties

Novel, highly chlorinated surface coatings were produced via a one-step plasma polymerization (pp) of 1,1,1-trichloroethane (TCE), exhibiting excellent antimicrobial properties against the vigorously biofilm-forming bacterium Staphylococcus epidermidis.

Particle emissions from biodiesels with different physical properties and chemical composition

Biodiesels produced from different feedstocks usually have wide variations in their fatty acid methyl ester (FAME) so that their physical properties and chemical composition are also different. The aim of this study is to investigate the effect of the physical properties and chemical composition of biodiesels on engine exhaust particle emissions. Alongside with neat diesel, four biodiesels with variations in carbon chain length and degree of unsaturation have been used at three blending ratios (B100, B50, B20) in a common rail engine. It is found that particle emission increased with the increase of carbon chain length. However, for similar carbon chain length, particle emissions from biodiesel having relatively high average unsaturation are found to be slightly less than that of low average unsaturation. Particle size is also found to be dependent on fuel type. The fuel or fuel mix responsible for higher particle mass (PM) and particle number (PN) emissions is also found responsible for larger particle median size. Particle emissions reduced consistently with fuel oxygen content regardless of the proportion of biodiesel in the blends, whereas it increased with fuel viscosity and surface tension only for higher diesel–biodiesel blend percentages (B100, B50). However, since fuel oxygen content increases with the decreasing carbon chain length, it is not clear which of these factors drives the lower particle emission. Overall, it is evident from the results presented here that chemical composition of biodiesel is more important than its physical properties in controlling exhaust particle emissions.