State-resolved chemical reactions in CO are studied by taking into account excitation of all vibrational modes and preferential reaction mechanisms. The effect of several parameters on the reaction rate coefficients is discussed; it is shown that the nonequilibrium factor in the expression for the rate coefficients of exchange reactions is much less sensitive to the number of accounted vibrational states and model parameters than that of dissociation. On the other hand, the choice of thermal equilibrium Arrhenius law parameters is crucial for the correct prediction of rate coefficients for both reactions. Developed models are implemented to the one-dimensional boundary layer code for coupled state-to-state simulations of nonequilibrium CO flows under Mars entry conditions. Vibrational distributions, mixture composition, flow variables, and heat flux are studied for several kinetic schemes and different models of chemical reactions. Whereas including the exchange reactions weakly affects the flow, switching between the Park and McKenzie sets of parameters results in significant modification of the kinetic mechanisms; for the McKenzie model, recombination near the wall is a dominating reaction, whereas for the Park model, chemical reactions are frozen. Different contributions to the heat flux are evaluated and a satisfactory agreement with experiments is shown.
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http://dx.doi.org/10.1021/acs.jpca.9b08578 | DOI Listing |
Nat Commun
December 2024
Department of Chemistry, University of Western Ontario, London, Ontario, N6A 5B7, Canada.
Metal-organic frameworks (MOFs) are a class of porous materials that are of topical interest for their utility in water-related applications. Nevertheless, molecular-level insight into water-MOF interactions and MOF hydrolytic reactivity remains understudied. Herein, we report two hydrolytic pathways leading to either structural stability or framework decomposition of a MOF (ZnMOF-1).
View Article and Find Full Text PDFJACS Au
December 2024
Shanghai Key Laboratory for R&D and Application of Metallic Functional Materials, Institute of New Energy for Vehicles, School of Materials Science and Engineering, Tongji University, 201804, Shanghai, China.
For the aim of achieving the carbon-free energy scenario, green hydrogen (H) with non-CO emission and high energy density is regarded as a potential alternative to traditional fossil fuels. Over the last decades, significant breakthroughs have been realized on the alkaline hydrogen evolution reaction (HER), which is a fundamental advancement and efficient process to generate high-purity H in the laboratory. Based on this, the development of the practical industry-oriented anion exchange membrane water electrolyzer (AEMWE) is on the rise, showing competitiveness with the incumbent megawatt-scale H production technologies.
View Article and Find Full Text PDFSci Rep
December 2024
Department of Mathematics, University of Gujrat, Gujrat, 50700, Pakistan.
This study is the application of a recurrent neural networks with Bayesian regularization optimizer (RNNs-BRO) to analyze the effect of various physical parameters on fluid velocity, temperature, and mass concentration profiles in the Darcy-Forchheimer flow of propylene glycol mixed with carbon nanotubes model across a stretched cylinder. This model has significant applications in thermal systems such as in heat exchangers, chemical processing, and medical cooling devices. The data-set of the proposed model has been generated with variation of various parameters such as, curvature parameter, inertia coefficient, Hartmann number, porosity parameter, Eckert number, Prandtl number, radiation parameter, activation energy variable, Schmidt number and reaction rate parameter for different scenarios.
View Article and Find Full Text PDFJ Colloid Interface Sci
December 2024
Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People's Republic of China, Heilongjiang University, Harbin 150080, PR China. Electronic address:
Photocatalytically reducing CO into high-value-added chemical materials has surfaced as a viable strategy for harnessing solar energy and mitigating the greenhouse effect. But the inadequate separation of the photogenerated electron-hole pair remains a major obstacle to CO photoreduction. Constructing heterostructure photocatalysts with efficient interface charge transfer is a promising approach to solving the above problems.
View Article and Find Full Text PDFMembranes (Basel)
December 2024
Programa de Pós-Graduação em Engenharia de Minas, Metalúrgica e de Materiais-Federal University of Rio Grande do Sul, Porto Alegre 91501-970, Brazil.
Electrodialysis (ED) has already been applied to recover nickel in galvanizing processes, allowing nickel recovery and the production of a treated effluent with demineralized water quality. However, the growth in ED use is still limited by the production and commercialization of ion-selective membranes, currently limited to a few large companies. Therefore, this paper presents the development of homogeneous cationic and anionic membranes made from poly(2,6-dimethyl-1,4-phenylene oxide) (PPO) for ED use.
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