Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots

To satisfy arising energy needs and to handle the forthcoming worldwide climate transformation, the major research attention has been drawn to environmentally friendly, renewable and abundant energy resources. Hydrogen plays an ideal and significant role is such resources, due to its non-carbon based energy and production through clean energy. In this work, we have explored catalytic activity of a newly predicted haeckelite boron nitride quantum dot (haeck-BNQD), constructed from the infinite BN sheet, for its utilization in hydrogen production. Density functional theory calculations are employed to investigate geometry optimization, electronic and adsorption mechanism of haeck-BNQD using Gaussian16 package, employing the hybrid B3LYP and wB97XD functionals, along with 6–31G(d,p) basis set. A number of physical quantities such as HOMO/LUMO energies, density of states, hydrogen atom adsorption energies, Mulliken populations, Gibbs free energy, work functions, overpotentials, etc., have been computed and analysed in the context of the catalytic performance of haeck-BNQD for the hydrogen-evolution reaction (HER). Based on our calculations, we predict that the best catalytic performance will be obtained for H adsorption on top of the squares or the octagons of haeck-BNQD. We hope that our prediction of most active catalytic sites on haeck-BNQD for HER will be put to test in future experiments.     

A Role for Human Renal Tubular Epithelial Cells in Direct Allo-Recognition by CD4+ T-Cells and the Effect of Ischemia-Reperfusion

Direct allorecognition is the earliest and most potent immune response against a kidney allograft. Currently, it is thought that passenger donor professional antigen-presenting cells (APCs) are responsible. Further, many studies support that graft ischemia-reperfusion injury increases the probability of acute rejection. We evaluated the possible role of primary human proximal renal tubular epithelial cells (RPTECs) in direct allorecognition by CD4+ T-cells and the effect of anoxia-reoxygenation. In cell culture, we detected that RPTECs express all the required molecules for CD4+ T-cell activation (HLA-DR, CD80, and ICAM-1). Anoxia-reoxygenation decreased HLA-DR and CD80 but increased ICAM-1. Following this, RPTECs were co-cultured with alloreactive CD4+ T-cells. In T-cells, zeta chain phosphorylation and c-Myc increased, indicating activation of T-cell receptor and co-stimulation signal transduction pathways, respectively. T-cell proliferation assessed with bromodeoxyuridine assay and with the marker Ki-67 increased. Previous culture of RPTECs under anoxia raised all the above parameters in T-cells. FOXP3 remained unaffected in all cases, signifying that proliferating T-cells were not differentiated towards a regulatory phenotype. Our results support that direct allorecognition may be mediated by RPTECs even in the absence of donor-derived professional APCs. Also, ischemia-reperfusion injury of the graft may enhance the above capacity of RPTECs, increasing the possibility of acute rejection.     

Epitaxial Growth of 2D Materials on High-Index Substrate Surfaces

Recently, the successful synthesis of wafer-scale single-crystal graphene, hexagonal boron nitride (hBN), and MoS₂ on transition metal surfaces with step edges boosted the research interests in synthesizing wafer-scale 2D single crystals on high-index substrate surfaces. Here, using hBN growth on high-index Cu surfaces as an example, a systematic theoretical study to understand the epitaxial growth of 2D materials on various high-index surfaces is performed. It is revealed that hBN orientation on a high-index surface is highly dependent on the alignment of the step edges of the surface as well as the surface roughness. On an ideal high-index surface, well-aligned hBN islands can be easily achieved, whereas curved step edges on a rough surface can lead to the alignment of hBN along with different directions. This study shows that high-index surfaces with a large step density are robust for templating the epitaxial growth of 2D single crystals due to their large tolerance for surface roughness and provides a general guideline for the epitaxial growth of various 2D single crystals.     

Sinusoidal disturbance rejection in chaotic planar oscillators

The main goal of this paper is to design a compensator able to restore the nominal behavior of a planar system, which is rendered chaotic by an unmeasurable sinusoidal disturbance input. To reach such a goal, some instruments, taken from algebraic geometry, are used to estimate the unmeasurable disturbance from the time derivatives of the output of the system and of the control input. Copyright © 2015 John Wiley & Sons, Ltd.     

Heat propagation in thermally conductive polymers of PA6 and hexagonal boron nitride

Thermally conductive polymers offer new possibilities for the heat dissipation in electric and electronic components, for example, by a three‐dimensional shaping of the heat sinks. To face safety regulations, improved fire performance of those components is required. In contrast to unfilled polymers, those materials exhibit an entirely different thermal behavior. To investigate the flammability, a phosphorus flame retardant was incorporated into thermally conductive composites of polyamide 6 and hexagonal boron nitride. The flame retardant decreased the thermal conductivity only slightly. However, the burning behavior changed significantly, due to a different heat propagation, which was investigated using a thermographic camera. An optimum content of hexagonal boron nitride for a sufficient thermal conductivity and fire performance was found between 20 and 30 vol%. The improvement of the fire performance was due to a faster heat release out of the pyrolysis zone and an earlier decomposition of the flame retardant. For higher contents of hexagonal boron nitride, the heat was spread faster within the part, promoting an earlier ignition and increasing the decomposition rate of the flame retardant.     

Study of the synergistic effect of boron nitride and carbon nanotubes in the improvement of thermal conductivity of epoxy composites

The enhancement of the thermal conductivity, keeping the electrical insulation, of epoxy thermosets through the addition of pristine and oxidized carbon nanotubes (CNTs) and microplatelets of boron nitride (BN) was studied. Two different epoxy resins were selected: a cycloaliphatic (ECC) epoxy resin and a glycidylic (DGEBA) epoxy resin. The characteristics of the composites prepared were evaluated and compared in terms of thermal, thermomechanical, rheological and electrical properties. Two different dispersion methods were used in the addition of pristine and oxidized CNTs depending on the type of epoxy resin used. Slight changes in the kinetics of the curing reaction were observed in the presence of the fillers. The addition of pristine CNTs led to a greater enhancement of the mechanical properties of the ECC composite whereas the oxidized CNTs presented a greater effect in the DGEBA matrix. The addition of CNTs alone led to a marked decrease of the electrical resistivity of the composites. Nevertheless, in the presence of BN, which is an electrically insulating material, it was possible to increase the proportion of pristine CNTs to 0.25 wt% in the formulation without deterioration of the electrical resistivity. A small but significant synergic effect was determined when both fillers were added together. Improvements of about 750% and 400% in thermal conductivity were obtained in comparison to the neat epoxy matrix for the ECC and DGEBA composites, respectively. © 2019 Society of Chemical Industry     

Active disturbance rejection based trajectory linearization control for hypersonic reentry vehicle with bounded uncertainties

This paper investigates a novel compound control scheme combined with the advantages of trajectory linearization control (TLC) and alternative active disturbance rejection control (ADRC) for hypersonic reentry vehicle (HRV) attitude tracking system with bounded uncertainties. Firstly, in order to overcome actuator saturation problem, nonlinear tracking differentiator (TD) is applied in the attitude loop to achieve fewer control consumption. Then, linear extended state observers (LESO) are constructed to estimate the uncertainties acting on the LTV system in the attitude and angular rate loop. In addition, feedback linearization (FL) based controllers are designed using estimates of uncertainties generated by LESO in each loop, which enable the tracking error for closed-loop system in the presence of large uncertainties to converge to the residual set of the origin asymptotically. Finally, the compound controllers are derived by integrating with the nominal controller for open-loop nonlinear system and FL based controller. Also, comparisons and simulation results are presented to illustrate the effectiveness of the control strategy.     

An enhanced anti-disturbance attitude control law for flexible spacecrafts subject to multiple disturbances

As well-known disturbance rejection methods, active disturbance rejection control and disturbance observer-based control can effectively improve the control performances of complex systems in the presence of disturbances. However, the accurate rejection of multiple disturbances for control systems of practical engineering, for example, the attitude control system of flexible spacecraft, is still a bottleneck problem. In order to further improve the anti-disturbance capability and reduce the conservativeness, this paper proposes a novel enhanced anti-disturbance control law for the attitude control system of flexible spacecraft by combining active disturbance rejection control and disturbance observer-based control in a unified framework. More specifically, the disturbance from flexible vibration is described by an uncertain exogenous system based on the partially known information including elastic damping ratios and modal frequencies. The disturbance observer-based control is utilized to estimate and thereby reject this disturbance. On the other hand, the other disturbances such as external environmental disturbance and complex model nonlinearity are merged into a equivalent disturbance with bounded derivative, which is compensated by using the active disturbance rejection control law. Stability and robustness analysis are carried out for the disturbance observer and extended state observer. Finally, simulation results of low-earth-orbit flexible satellite are presented to verify the effectiveness of proposed methods.     

热管传热性能对小型热管换热器散热效能影响

在零重力辅助下,小热管热阻是小型热管换热器散热效能的重要影响因素之一。基于集总参数法对于换热器系统数值计算的高效性思想,建立了热管、热管换热器的集总参数模型。对同一热管换热器选用不同传热性能的热管,在不同传热温差和流体质量流速下,就其散热效能进行了数值计算。计算结果表明,在零重力辅助下,热管换热器管内热阻存在一临界值Rcri。当热阻RHP≤Rcri时,管外热阻起主导作用,热管换热器的散热效能εh几乎不随热管管内热阻的值而变化。     

Elimination of organic matter present in wastewaters from the cork industry by membrane filtration

BACKGROUND: The first stage of the cork industrial process generates great volumes of wastewater with moderate to high organic pollutant content that must be purified using different procedures, such as filtration by membranes. RESULTS: The tangential filtration of these wastewaters was studied using two different laboratory equipments. In the first one, three ultrafiltration (UF) membranes were tested, with molecular weight cut‐off (MWCO) 100 kDa and 30 kDa, and two operating modes were used: total recycling of permeate and retentate streams, and in continuous mode, without recycling both streams. In the total recycling UF experiments, the influence of the operating variables on the permeate flux was first established. The effectiveness of the different membranes was determined by evaluating the rejection coefficients for several parameters that measure the global pollutant content of the effluent. The values found for these rejection coefficients were in the following order: ellagic acid and color > absorbance at 254 nm > tannic content > COD (chemical oxygen demand). In the continuous mode experiments, the fouling mechanism for each membrane was established by fitting the experimental data to various filtration fouling models given in the literature. The operating mode in the second equipment was batch concentration, and additional experiments were carried out with an UF membrane (2 kDa), and with a NF membrane (with MWCO in the range 150–300 Da). CONCLUSIONS: The three operating modes tested provided different rejection levels of organic matter; among them, the most effective procedure tested was batch concentration mode using a NF membrane. Copyright © 2007 Society of Chemical Industry