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《International Journal of Hydrogen Energy》2022,47(91):38721-38735
Proper management of the liquid water and heat produced in proton exchange membrane (PEM) fuel cells remains crucial to increase both its performance and durability. In this study, a two-phase flow and multicomponent model, called two-fluid model, is developed in the commercial COMSOL Multiphysics® software to investigate the liquid water heterogeneities in large area PEM fuel cells, considering the real flow fields in the bipolar plate. A macroscopic pseudo-3D multi-layers approach has been chosen and generalized Darcy's relation is used both in the membrane-electrode assembly (MEA) and in the channel. The model considers two-phase flow and gas convection and diffusion coupled with electrochemistry and water transport through the membrane. The numerical results are compared to one-fluid model results and liquid water measurements obtained by neutron imaging for several operating conditions. Finally, according to the good agreement between the two-fluid and experimentation results, the numerical water distribution is examined in each component of the cell, exhibiting very heterogeneous water thickness over the cell surface. 相似文献
3.
《International Journal of Hydrogen Energy》2022,47(59):25022-25033
Injecting hydrogen into the natural gas network to reduce CO2 emissions in the EU residential sector is considered a critical element of the zero CO2 emissions target for 2050. Burning natural gas and hydrogen mixtures has potential risks, the main one being the flame flashback phenomenon that could occur in home appliances using premixed laminar burners. In the present study, two-dimensional transient computations of laminar CH4 + air and CH4 + H2 + air flames are performed with the open-source CFD code OpenFOAM. A finite rate chemistry based solver is used to compute reaction rates and the laminar reacting flow. Starting from a flame stabilized at the rim of a cylindrical tube burner, the inlet bulk velocity of the premixture is gradually reduced to observe flashback. The results of the present work concern the effects of wall temperature and hydrogen addition on the flashback propensity of laminar premixed methane-hydrogen-air flames. Complete sequences of flame dynamics with gradual increases of premixture velocity are investigated. At the flame flashback velocities, strong oscillations at the flame leading edge emerge, causing broken flame symmetry and finally flame flashback. The numerical results reveal that flashback tendency increase with increasing wall temperature and hydrogen addition rate. 相似文献
4.
Engineering simulations have opened several gates for today’s chemical engineers. They are powerful tools to provide technical content as physics-based numerical solvers. Augmented reality (AR) and virtual reality (VR), on the other hand, are already underway to digitize environments in many fields. The combination of AR/VR environments and simulations in engineering education has been attracting widespread interest. Literature has demonstrated a massive amount of digital educational environments in several contexts as being complementary to conventional educational methods. Nevertheless, hosting technical content produced by engineering simulations with educational AR/VR is still challenging and requires expertise from multiple disciplines throughout the technical development. Present work provides a facile and agile methodology for low-cost hardware but content-wise rich AR software development. Inspired by the Covid-19 pandemic, a case study is developed to teach chemical-engineering concepts using a liquid-soap synthesis process. Accordingly, we assess and conclude the digital development process to guide inexperienced developers for the digitalization of teaching content. The present contribution serves as an example of the power of integrating AR/VR with traditional engineering simulations for educational purposes. The digital tool developed in this work is shared in the online version. 相似文献
5.
《International Journal of Hydrogen Energy》2022,47(52):22114-22146
Direct methanol fuel cells (DMFC), among the most suited and prospective alternatives for portable electronics, have lately been treated with nanotechnology. DMFCs may be able to remedy the energy security issue by having low operating temperatures, high conversion efficiencies, and minimal emission levels. Though, slow reaction kinetics are a significant restriction of DMFC, lowering efficiency and energy output. Nowadays, research is more focused on fundamental studies that are studying the factors that can improve the capacity and activity of catalysts. In DMFC, among the most widely explored catalysts are platinum and ruthenium which are enhanced in nature by the presence of supporting materials such as nanocarbons and metal oxides. As a result, this research sheds light on nanocatalyst development for DMFCs based on Platinum noble metal. To summarize, this research focuses on the structure of nanocatalysts, as well as support materials for nanocatalysts that can be 3D, 2D, 1D, or 0D. The support material described is made up of CNT, CNF, and CNW, which are the most extensively used because they improve the performance of catalysts in DMFCs. In addition, cost estimations for fuel cell technology are emphasized to show the technology's status and requirements. Finally, challenges to nanocatalyst development have been recognized, as well as future prospects, as recommendations for more innovative future research. 相似文献
6.
《International Journal of Hydrogen Energy》2022,47(65):28152-28164
The combustion characteristics of ammonia/methanol mixtures were investigated numerically in this study. Methanol has a dramatic promotive effect on the laminar burning velocity (LBV) of ammonia. Three mechanisms from literature and another four self-developed mechanisms constructed in this study were evaluated using the measured laminar burning velocities of ammonia/methanol mixtures from Wang et al. (Combust.Flame. 2021). Generally, none of the selected mechanisms can precisely predict the measured laminar burning velocities at all conditions. Aiming to develop a simplified and reliable mechanism for ammonia/methanol mixtures, the constructed mechanism utilized NUI Galway mechanism (Combust.Flame. 2016) as methanol sub-mechanism and the Otomo mechanism (Int. J. Hydrogen. Energy. 2018) as ammonia sub-mechanism was optimized and reduced. The reduced mechanism entitled ‘DNO-NH3’, can accurately reproduce the measured laminar burning velocities of ammonia/methanol mixtures under all conditions. A reaction path analysis of the ammonia/methanol mixtures based on the DNO-NH3 mechanism shows that methanol is not directly involved in ammonia oxidation, instead, the produced methyl radicals from methanol oxidization contribute to the dehydrogenation of ammonia. Besides, NOx emission analysis demonstrates that 60% methanol addition results in the highest NOx emissions. The most important reactions dominating the NOx consumption and production are identified in this study. 相似文献
7.
Chengkai Li Zheyi Zhang Haifei Zhan Zhuoqun Zheng Jingshuai Bai Yuantong Gu 《大分子材料与工程》2021,306(10):2100292
Low-dimensional carbon nanostructures are ideal nanofillers to reinforce the mechanical performance of polymer nanocomposites due to their excellent mechanical properties. Through molecular dynamics simulations, the mechanical performance of poly(vinyl alchohol) (PVA) nanocomposites reinforced with a single-layer diamond – diamane is investigated. It is found the PVA/diamane exhibits similar interfacial strengths and pull-out characteristics with the PVA/bilayer-graphene counterpart. Specifically, when the nanofiller is fully embedded in the nanocomposite, it is unable to deform simultaneously with the PVA matrix due to the weak interfacial load transfer efficiency, thus the enhancement effect is not significant. In comparison, diamane can effectively promote the tensile properties of the nanocomposite when it has a laminated structure as it deforms simultaneously with the matrix. With this configuration, the interlayer sp3 bonds endows diamane with a much higher resistance under compression and shear tests, thus the nanocomposite can reach very high compressive and shear stress. Overall, enhancement on the mechanical interlocking at the interface as triggered by surface functionalization is only effective for the fully embedded nanofiller. This work provides a fundamental understanding of the mechanical properties of PVA nanocomposites reinforced by diamane, which can shed lights on the design and preparation of next generation high-performance nanocomposites. 相似文献
8.
Colleen Varaidzo Manyumwa
zlem Tastan Bishop 《International journal of molecular sciences》2021,22(6)
Carbonic anhydrases (CAs) have been identified as ideal catalysts for CO2 sequestration. Here, we report the sequence and structural analyses as well as the molecular dynamics (MD) simulations of four γ-CAs from thermophilic bacteria. Three of these, Persephonella marina, Persephonella hydrogeniphila, and Thermosulfidibacter takaii originate from hydrothermal vents and one, Thermus thermophilus HB8, from hot springs. Protein sequences were retrieved and aligned with previously characterized γ-CAs, revealing differences in the catalytic pocket residues. Further analysis of the structures following homology modeling revealed a hydrophobic patch in the catalytic pocket, presumed important for CO2 binding. Monitoring of proton shuttling residue His69 (P. marina γ-CA numbering) during MD simulations of P. hydrogeniphila and P. marina’s γ-CAs (γ-PhCA and γ-PmCA), showed a different behavior to that observed in the γ-CA of Escherichia coli, which periodically coordinates Zn2+. This work also involved the search for hotspot residues that contribute to interface stability. Some of these residues were further identified as key in protein communication via betweenness centrality metric of dynamic residue network analysis. T. takaii’s γ-CA showed marginally lower thermostability compared to the other three γ-CA proteins with an increase in conformations visited at high temperatures being observed. Hydrogen bond analysis revealed important interactions, some unique and others common in all γ-CAs, which contribute to interface formation and thermostability. The seemingly thermostable γ-CA from T. thermophilus strangely showed increased unsynchronized residue motions at 423 K. γ-PhCA and γ-PmCA were, however, preliminarily considered suitable as prospective thermostable CO2 sequestration agents. 相似文献
9.
以重庆市甄子岩29号危岩体为研究对象,基于现场调查和分析解剖,建立UDEC离散元数值计算模型,对其演化变形过程进行模拟分析。研究表明,在巨大的自重作用下,由于基座岩体岩质软,岩体较破碎,且基座外侧为直立的陡崖,具有完整的临空面,从而使基座岩体易发生压缩流变及剪切流变,进而使危岩体存在滑移垮塌的危险。 相似文献
10.