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.     

Shock/expansion fan interaction with real gas effects for Earth and Mars atmospheric conditions

Numerical simulations are performed to investigate the real gas effects on shock/expansion fan interaction. Initial perfect gas simulations at low enthalpy capture the flow structures efficiently and outcomes are found to have excellent agreement with the analytical calculations. Furthermore, the simulations with the real gas solver for different enthalpies showed that the variation in enthalpy significantly changes the flow structures. It is observed that an increase in enthalpy leads to a decrease and increase in the postshock and postexpansion fan Mach numbers, respectively. Another important observation is the decrement in the peak pressure ratio with an increment in the enthalpy. These effects are noted to be more pronounced for Mars's environment due to the higher dependency of specific heat on temperature.     

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.     

Effect of catalytic washcoat shape and properties on mass transfer characteristics of microstructured steam-methanol reformers for hydrogen production

Many attempts have been made to improve mass transfer by reducing the size of reactors. However, such reduction will fairly quickly reach practical limitations and numerous difficulties still remain. Catalytic washcoat shape and properties may be critical design factors, but the mechanisms for their effects on mass transfer characteristics are still not fully understood. To effectively eliminate problems associated with mass transport phenomena in microstructured steam-methanol reformers, the effects of washcoat shape and properties were investigated in various situations by performing computational fluid dynamics simulations. The dependence of the solution on mass transfer characteristics was reduced to a small number of dimensionless parameters. A dimensionless mass transfer analysis was carried out in terms of the Sherwood, Schmidt, and pore Reynolds numbers. The results indicated that the rate of mass transfer is predominantly controlled by washcoat properties, and porosity and effective thermal conductivity are fundamentally important. The rate of the reforming reaction is typically controlled by kinetics at a temperature of 480 K and limited by mass transfer at a temperature of 580 K. The shape of washcoats affects the overall mass transfer characteristics, depending on the structural and thermal properties of washcoats. The shape effect is limited by heat transfer. A three-fold increase in effectiveness factor can be achieved by increasing the effective thermal conductivity of the washcoat. Design recommendations were finally made to improve transport characteristics for the systems.     

Effect of microwave heating time on the gel properties of chicken myofibrillar proteins and their formation mechanism

The present work was conducted to illustrate the mechanism of gel formation of myofibrillar proteins (MPs) under different microwave heating times. The results showed that the denaturation enthalpy (ΔH) of the MPs significantly decreased when the heating time increased from 3 to 9 s and then completely disappeared as the heating time progressed, indicating that the MPs gradually denatured and subsequently aggregated with increasing heating time, which was further verified by the changes in the secondary structure, electrophoretic bands, and gel properties (e.g., water holding capacity and textural profiles) of the MPs. Microstructural images indicated that the MP gel formed under 12 s had the most compact network, indicating that extended microwave heating time could induce quality deterioration of MP gels. Moreover, the hydrophobic forces, electrostatic forces, and disulphide bonds of the MPs gradually intensified with increasing microwave heating time, suggesting that both non-covalent and covalent bonds could promote molecular denaturation and subsequent aggregation of MPs. In addition, correlation analysis revealed that the changes in the molecular conformation of MPs induced by different microwave heating times could effectively regulate the formation of MP gels and their related properties.     

超高分子量聚乙烯纤维增强中空蜂窝模压复合材料性能研究

为研制车船等壳体所用的轻质、高强复合板材,选用超高分子量聚乙烯(UHMWPE)短纤维纱,制备成单层经纬为120根/(10 cm)的平纹组织,采用多组经纱持续更替交织层的方法制成2L(1+0)型、4L(2+1)型、6L(3+2)型3种多层角联锁结构织物,采用扦插芯棒、模压成型方法制成菱形蜂窝状的热固性环氧树脂基中空板,并与2块真空吸液法制成的面板组成“三合一”复合板,同时测定了复合板材的结构特征及其平拉、平压和弯曲性能。结果表明:3种类型复合板的密度均远小于水的密度,其中6L(3+2)型最小,为0.48 g/cm³;复合板层数越多,环氧树脂越难渗透尤其是在中空板菱形交叉点处,复合板平拉、平压、抗弯曲强度则呈现递增,制成的6L(3+2)型复合板试样平压强度可达到1.03 MPa。     

Depicting the role of gas-solid interactions on the hydrodynamics of converging pneumatic riser

The understanding of the flow characteristics and effect of gas-solid interactions in pneumatic risers is fundamental to investigate to ensure effective design cost-effective operation. Thus, to understand the effect of gas-solid interactions on the hydrodynamics of newly proposed conversing risers, this study mainly focused on predicting pressure drop in the dilute phase pneumatic conveying system. The experiments were conducted in a converging riser having a convergence angle of 0.2693°. Various solid particles such as sago, black mustard, and alumina have been considered to study the effect of particle sizes and density on the pressure drop. The experimental outcomes indicate that the total pressure drop increases with an increase in the solid density and gas mass flow rate. Moreover, smaller particle sizes are also increased the pressure drop. An empirical correlation is developed for the prediction of total pressure drop ΔP_T in converging pneumatic riser via dimensional analysis. All dependent variables such as particle and air density, drag force, acceleration due to gravity, the mass flow rate of air and particle, the diameter of particle and converging riser, the height of converging riser were considered to develop the empirical correlation. The established relationship is tested, and experimental data have been fitted for its validation. The estimated relative error of less than 0.05 proved the significance of the developed correlation. Hence, it can be stated that the established relationship is useful in studying the effects of various parameters on the pressure drop across the length of the conversing riser.     

Molecularly imprinted macroporous polymer monolithic layers for L-phenylalanine recognition in complex biological fluids

In present work, the development of macroporous monolithic layers bearing the artificial recognition sites toward L-phenylalanine has been carried out. The set of macroporous poly(2-aminoethyl methacrylate-co-2-hydroxyethyl methacrylate-co-ethylene glycol dimethacrylate) materials with average pore size ranged in 340–1200 nm was synthesized. The applicability of Hildebrand's and Hansen's theories for the prediction of polymer compatibility with porogenic solvents was evaluated. The dependences of average pore size on theoretically calculated parameters were plotted. The linear trend detected for Hansen's theory has indicated the high suitability of this approach to select appropriate porogens. The synthesized monolithic MIP layers were tested toward the ability to rebind phenylalanine-derivative in microarray format. The influence of such factors as average pore size of the material, the concentration of template molecule in polymerization mixture, interaction time of analyte with its imprinted sites on binding efficiency were studied. The developed materials demonstrated good analyte rebinding from buffer solution with recognition factors 2.5–3.4 depending on the MIP sample. The comparable rebinding efficiency was also detected when the analysis was carried using complex biological media. The selectivity of phenylalanine binding from the equimolar mixture of structural analogues was 81.9% for free amino acid and 91.2% for labeled one.