To overcome the challenge of measuring the fuel ion ratio in the core (ρ<0.3) of ITER, a coordinated effort aiming at developing diagnostic techniques has been initiated. The investigated techniques are novel uses or further development of existing methods such as charge exchange recombination spectrometry, neutron spectrometry, and collective Thomson scattering. An overview of the work on the three diagnostic techniques is presented.
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http://dx.doi.org/10.1063/1.3460634 | DOI Listing |
Chemphyschem
January 2025
University of Leeds, School of Chemistry, Woodhouse Lane, LS2 9JT, Leeds, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.
The orthorhombic structure of FeNbO4, where the Fe and Nb cations are distributed randomly over the octahedral 4c sites, has shown excellent promise as an anode material in solid oxide fuel cells. We have used DFT+U-D2 calculations to explore the adsorption and dissociation of H2 molecules and the formation reaction of water at the (010) and (111) surfaces. Simulations of the surface properties confirmed that the bandgaps are significantly reduced compared to the bulk material.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Engineering Research Center of Advanced Rare-Earth Materials of Ministry of Education, Tsinghua University, Beijing 100084, China.
The fundamental hydrolysis behavior of tetravalent actinide cations (An) with a high charge is crucial for understanding their solution chemistry, particularly in nuclear fuel reprocessing and environmental behavior. Using Th as a reference of the An series, this work employed both the periodic model and the cluster model to calculate the first hydrolysis reaction constant (p) of the Th aqua ion and conducted a detailed evaluation of these approaches. In the periodic model, molecular dynamics (AIMD) simulations of Th in the explicit solvation environment are conducted, using metadynamics and constrained molecular dynamics to calculate p values.
View Article and Find Full Text PDFLangmuir
January 2025
Department of Mechanical Engineering, Imperial College London, South Kensington Campus, London SW7 2BX, United Kingdom.
Engine deposits can reduce performance and increase emissions, particularly for modern direct-injection fuel delivery systems. Surfactants known as deposit control additives (DCAs) adsorb and self-assemble on the surface of deposit precursors to keep them suspended in the fuel. Here, we show how molecular simulations can be used to virtually screen the ability of surfactants to bind to polyaromatic hydrocarbons, comprising a major class of carbonaceous deposits.
View Article and Find Full Text PDFAnal Methods
January 2025
Program in Chemical and Biochemical Process Engineering, School of Chemistry, Federal University of Rio de Janeiro, Cidade Universitária, Rio de Janeiro, CEP 21941-909, Brazil.
Low-carbon fuels, emitting less carbon than fossil fuels, are proposed to help in the transition to a sustainable, decarbonized transport sector. The new biofuels being studied and developed in this context include hydrotreated vegetable oils (HVO). Its chemical composition, which is the same as fossil diesel (primarily composed of linear chain hydrocarbons C12-C24), makes HVO (more homogeneous mixtures of paraffinic hydrocarbons C10-C20, containing no sulfur or aromatics) a fuel with slightly lower density than fossil diesel due to these characteristics.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China.
Crystalline porous materials, known for their ordered structures, hold promise for efficient hydroxide conductivity in alkaline fuel cells with limited ionic densities. However, the rigid cross-linking of porous materials precludes their processing into membranes, while composite membranes diminish materials' conductivity advantage due to the interrupted phases. Here, we report a self-standing three-dimensional covalent organic framework (3D COF) membrane with efficient OH-transport through its interconnected 3D ionic nanochannels.
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