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.     

Comprehensive numerical investigations on the thermal performance of heat recirculating micro combustor with pin fins for micro-thermal voltaic system applications

Aiming at improving the relatively low energy output and energy conversion efficiency of the micro-thermal voltaic (MTPV) system, an innovative heat recirculating micro combustor with pin fins is designed. The effects of pin fins arrangement, hydrogen/air equivalent ratio on the energy output and performance of CHMC, HMCP and HMCI are compared and investigated. The result shows that when the V_in is 6 m/s and Φ is 1.0, the emitter power of CHMC is 72.76W, and that of HCMP and HCMI micro combustor are 75.99W and 76.35W. and the emitter efficiency of CHMC, HCMP and HCMI is 41.93%, 43.26% and 44.01%. HMCI has better energy output capability compared with CHMC and HMCP. Even though, HMCI brings a higher pressure drop, it is within the acceptable range. When the V_in is 6 m/s, the pressure drop from the pin fins only accounts for 26.4% of the total pressure drop for HMCI. Through the study of equivalent ratio, it is found that HMCI has good adaptability in different equivalent ratio range. This work provides new ideas for the development of MTPV system in the future.     

Study on vapour dispersion and explosion from compressed hydrogen spill: Risk assessment on a hydrogen plant

Hydrogen produced from renewable resources is one of the cleanest fuels and could be used to store intermittent solar, wind and other energies. The main concern about using hydrogen is its hazards, such as high storage pressure, wide-range flammability, low mass density, and high diffusion. This study investigated the hazards of compressed hydrogen storage by developing a CFD model to understand the gas dispersion behaviour. The model was validated using the past experimental data and showed a good agreement, which could demonstrate the diffusion characteristics and gas stratification of a buoyant gas. A case study of an accidental release of compressed hydrogen from a storage tank was investigated to evaluate the risk of a hydrogen plant. A mathematical model of the jet spill was used to account for the choking effect from a high-pressure release to ensure the input velocity in CFD simulation is suitable for modelling gas dispersion using verified spatial and temporal scales, then the simulation results were used as inputs of vapour cloud explosions (VCEs) to investigate the potential overpressure effect. It was found the CFD model could predict a more reasonable flammable gas amount in cloud than using the bulk hydrogen release rate. The safety distance based on the overpressure prediction was reduced by 35%. The method proposed in this study can provide more validity for the consequence analysis as part of risk assessment.     

Effects of structural parameters on water film properties of transpiring wall reactor

Corrosion and salt deposition problems severely restrict the industrialization of supercritical water oxidation. Transpiring wall reactor can effectively weaken these two problems by a protective water film. In this work, methanol was selected as organic matter, and the influences of vital structural parameters on water film properties and organic matter removal were studied via numerical simulation. The results indicate that higher than 99% of methanol conversion could be obtained and hardly affected by transpiration water layer, transpiring wall porosity and inner diameter. Increasing layer and porosity reduced reactor center temperature, but inner diameter's influence was lower relatively. Water film temperature reduced but coverage rate raised as layer, porosity, and inner diameter increased. Notably, the whole reactor was in supercritical state and coverage rate was only approximately 85% in the case of one layer. Increasing reactor length affected slightly the volume of the upper supercritical zone but enlarged the subcritical zone.     

地应力条件下的凿岩爆破数值模拟

为了研究地应力对凿岩爆破的影响,采用DDA方法模拟爆炸应力波作用下考虑地应力条件时的单孔和多孔凿岩爆破破岩过程。模拟发现,随着初始地应力水平的增加,裂纹扩展半径和破岩区域面积减小,裂纹发育主方向趋于地应力的最大主应力方向,初始地应力对裂纹的抑制和引导作用明显;初始地应力水平的增加,对拉伸裂纹的抑制作用更为显著,从而降低了拉伸破坏对爆破破岩的贡献。模拟也表明,在初始地应力存在的条件下,通过对爆破载荷和炮孔布置进行针对性的优化,可以克服地应力带来的影响,并取得预期的爆破效果。本研究对地应力条件下的凿岩爆破工程具有理论和参考意义。     

基于VR技术的智能变电站运行仿真培训系统

为了更加真实、直观地呈现智能变电站的运行整体结构,构建基于VR技术的智能变电站运行仿真培训系统。该系统通过5个模块协同完成智能变电站运行仿真培训,结合实际变电站的设备情况,采用二维纹理映射方法完成变电站设备仿真建模;系统利用虚拟现实交互模块呈现培训场景,参与培训人员能够通过人机交互设备,实现场景漫游和相关培训内容操作。测试结果表明:该系统能够较好地模拟出智能变电站的实际运行情况,参与培训的人员可以身临其境地完成整个变电站的巡视,更真实、直观地呈现智能变电站的整体状态。     

不同进水流速对泵站进水池漩涡的影响

为探究泵站进水流速大小与泵站进水池水流流态、漩涡的产生与发展变化规律,结合泵站实际运行情况,建立引渠、前池、进水池和进水管的泵站物理模型和湍流数学模型,采用VOF模型和非定常的SST k-ω湍流模型对9种不同流速的泵站进水水流特性进行数值模拟,分析不同进水流速的泵站进水池水流流场分布、漩涡涡量的变化及分布规律。研究结果表明:当进水流速为0.322 2～0.564 2 m/s时,泵站表面漩涡的强度随进水流速的增大而增强:当进水流速为0.322 2～0.401 6 m/s时,进水池出现Ⅲ、Ⅳ型漩涡;当进水流速为0.483 5 m/s时,进水池出现Ⅴ型漩涡;当进水流速为0.520 8～0.564 2 m/s时,进水池出现Ⅵ型漩涡。将数值计算结果与模型试验结果进行对比,两者基本吻合。研究结果可为泵站工程设计提供参考。     

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.     

三门核电土石方工程中深孔爆破法的应用

浙江三门核电平基工程中采用深孔台阶爆破进行土石方开挖,对底板的平整度和完整性有很高的要求,超挖不得超过20cm,不容许欠挖。为此,根据可爆性对开挖区内的岩石进行分级,分别采用不同的钻爆参数,同时采取了预留保护层爆破、无超深爆破、底部空气间隔装药等技术措施,确保了底板的开挖质量。