Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces

Effective adhesion between AlO_x and SiO_x is important for protective coatings and high-k films under extreme operating conditions. Here, we study the chemo-mechanical behavior of the AlO_x/SiO_x interface and its delamination mechanism using all-atom reactive molecular dynamics simulations. The structure of the interface is examined by the formation of bridge oxygen and the distribution of nanopores. The cleavage of ionic bonds during delamination and the resulting adhesion strength of the system are quantified using pull-out simulations. The results reveal the dependence of the nanopores and ionic bond formation on the oxide structure. The ionic bond density at the interface increases as the oxidation of the aluminum surface proceeds, which directly increases the adhesion strength with SiO_x. In particular, the global coordination distribution in the homogeneously grown oxide inhibits the formation of nanopores inside the aluminum substrate and contributes to extremely high adhesion strength. This reveals a fundamental relationship between physicochemical parameters and engineering mechanics for hetero-oxide structure design.     

Concentration fluctuation caused by reaction-diffusion coupling near catalytic active sites

The coupling of reaction and diffusion between neighboring active sites in the catalyst pore leads to the spatiotemporal fluctuation in component concentration, which is very important to catalyst performance and hence its optimal design. Molecular dynamics simulation with hard-sphere and pseudo-particle modeling has previously revealed the non-stochastic concentration fluctuation of the reactant/product near isolated active site due to such coupling, using a simple model reaction of A → B in 2D pores. The topic is further developed in this work by studying the concentration fluctuation due to such coupling between neighboring active sites in 3D pores. Two 3D pore models containing an isolated active site and two adjacent active sites were constructed, respectively. For the isolated site, the concentration fluctuation intensifies for larger pores, but the product yield decreases, and for a given pore size, the product yield reaches a peak at a certain reactant concentration. For two neighboring sites, their distance (d) is found to have little effect on the reaction, but significant to the diffusion. For the same reaction competing at both sites, larger d leads to more efficient diffusion and better overall performance. However, for sequential reactions at the two sites, higher overall performance presents at a smaller d. The results should be helpful to the catalyst design and reaction control in the relevant processes.     

Coupling effects of water content,temperature, oxygen density,and polytetrafluoroethylene loading on oxygen transport through ionomer thin film on platinum surface in catalyst layer of proton exchange membrane fuel cell

In this work, coupling effects of water content, temperature, oxygen density, and polytetrafluoroethylene (PTFE) loading on oxygen transport through an ionomer thin film on a platinum surface in a catalyst layer of a proton exchange membrane (PEM) fuel cell are investigated using molecular dynamics approach. Taguchi orthogonal algorithm is employed to comprehensively analyze the coupling effects in a limited number of cases. It is found that the effect of operation temperature is the weakest among the four factors, which has the smallest effect index 14.4. Coupling effects including the PTFE loadings on the oxygen transfer through the ionomer thin film is uncovered. Less PTFE loadings should be beneficial for the oxygen transfer. The chemical potential gradient is considered as the major driven force for the oxygen transport through the ionomer thin film, and oxygen density is the dominating factor, significantly affecting the chemical potential in the thin film.     

Evaluation of back-calculated elastic moduli of unreinforced and geocell-reinforced unbound granular material from full-scale field tests

This paper presents a field-scale experimental track over a poor subgrade with an unreinforced section and a geocell-reinforced section subjected to in-situ performance tests. Plate load tests and Benkelman beam tests were carried out distributed in several unreinforced and reinforced layers. The objective was to: (1) examine the variability of the elastic modulus of unbound granular material (UGM) due the influence of its thickness and the presence of poor subgrade in its base, (2) evaluate the modulus improvement factor (MIF) generated by the geocell reinforcement in the UGM and (3) verify the most appropriate condition to apply the MIF to transport infrastructure design. The results showed that there is a significant influence of the thickness of the UGM layer on its elastic modulus when the layer is supported directly over a soft subgrade. The MIF values obtained in field suggest that its determination is mostly related to the UGM maximum elastic modulus rather than its decreased values (by virtue of poor subgrade or reduced thicknesses), and that the analytical formulation presented for MIF calculation has good predictive capability to be applied to pavement design.     

Lanthanide doped fluorosilicate glass-ceramics:A review on experimental and theoretical progresses

Significant developments have been made in the past few decades for lanthanide(Ln)ions doped fluorosilicate glass-ceramics(Flusi-GCs).As novel generation of luminescence materials with a wide range of applications,Flusi-GCs as a single host combine the advantages of glass and ceramics/crystals as well as fluorides and silicates.In this review,the chemical design principles and experimental procedures of Flusi-GCs are summarized in detail.Flusi-GCs are categorized as those containing PbxCd_1-xF₂,RF₃(R=Y,La,Gd),MF₂(M=Ca,Sr,Ba),xMF₂-yRF₃(R=Y,La-Lu),mAF-nRF₃(A=Li,Na,K),KTF₃(T=Zn,Mn)and K2 SiF6 nanocrystals(NCs).Theoretical breakthroughs mainly by molecular dynamic(MD)simulation have been recapitulated as efficient routes for composition-design,nano-crystallization-prediction,and performance-optimization of Flusi-GCs containing target fluoride NCs.Essential research progresses pertaining photonic applications have been made in random lasers,communication amplifiers,optical fibers,spectral converters,white light-emitting-diodes(WLEDs),and thermal sensors.In the end,we propose three future research directions for Flusi-GCs.     

矿用直线振动筛结构故障分析

针对煤矿选煤厂直线振动筛工作过程中出现的结构故障问题,采用有限元仿真与现场测试结合的方法对振动筛出现故障的原因进行了分析研究。介绍了振动筛的主要结构及常见故障,并以某矿选煤厂发生大梁断裂的振动筛为例,对该振动筛进行三维建模和有限元模态分析,分析结果表明:随着模态阶次的增加,振型的变化逐渐由移动转为结构本身的扭曲变形。在该振动筛空载工作状态下,选用本质安全型便携式测振记录仪进行振动测试并处理测试信号,得到该振动筛的工作频率。结合模态分析结果和实际测试结果,判断出空载时频繁运行振动筛是造成其大梁断裂的主要原因。根据故障原因给出维护建议:应当尽量避免振动筛在空载或物料较少的状态下长时间运行;在振动筛投入使用前,应预先了解振动筛的工作状态及可能存在的薄弱环节,尽可能避免结构故障,保证振动筛可靠运行。     

Neosporosis: An Overview of Its Molecular Epidemiology and Pathogenesis

Neospora caninum (N. caninum), a cyst-forming protozoan parasite, is a major cause of bovine abortions and neonatal mortality worldwide. N. caninum has a broad intermediate host range, and its sexual cycle occurs exclusively in canids. Another species of Neospora, Neospora hughesi (N. hughesi), has been identified and causes myeloencephalitis in horses. Although molecular epidemiology studies are in their infancy, the 18S ribosomal RNA (rRNA) and ITS1 regions within the small subunit ribosomal RNA (ssuRNA) and an N. caninum species-specific DNA probe (pNc5) have been used extensively to differentiate Neospora from other closely related apicomplexan parasites. While these repetitive regions have higher sensitivity and specificity than housekeeping or antigen genes, they suffer from low discriminatory power and fail to capture intra-species diversity. Similarly, although multiple minisatellite or microsatellite marker studies have shown clear geographic substructures within Neospora, strains are often misclassified due to a convergence in the size of different alleles at microsatellite loci, known as homoplasy. Only one strain, N. caninum Liverpool (Nc-Liv), has been genome sequenced and compared with its closest relative, Toxoplasma gondii (T. gondii). Hence, detailed population genomics studies based on whole-genome sequences from multiple strains worldwide are needed in order to better understand the current population genetic structure of Neospora, and ultimately to determine more effective vaccine candidates against bovine neosporosis. The aim of this review is to outline our current understanding of the molecular epidemiology and genomics of Neospora in juxtaposition with the closely related apicomplexan parasites Hammondia hammondi and T. gondii.     

Free vibration behavior of a thermally post-buckled FG Timoshenko beam under large deflection using a tangent stiffness-based method

For thermally postbuckled configurations, the free vibration behavior of functionally graded (FG) Timoshenko beams are investigated. The postbuckling configurations are obtained through a geometrically nonlinear static problem. The free vibration problem around the postbuckled configuration is formulated using its tangent stiffness. The energy based governing equations are solved following the Ritz method. The elements of the tangent stiffness matrix are obtained using the Ritz coefficients. The results are shown to exhibit the effects of FG material, material profile parameter, and length-thickness ratio. The comparative results are presented for both the cases of the physical neutral surface and the geometrical neutral surface.