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Preliminary development of a conceptual first wall for DEMO
No full textThe first wall is one of the key components in a tokamak, in particular, for DEMO in the future. The conceptual first wall for a DEMO reactor is designed, fabricated and tested in this paper. It has a sandwich-like structure, which consists of a reduced activation ferritic/martensitic (RAFM) substrate, an interlayer and a plasma-facing material of tungsten produced by chemical vapor deposition (CVD-W) due to its characteristics of high density, high purity and superior thermal shock resistance. The interlayer is required to not only have good adhesion between CVD-W and the CLF-1 substrate, which is a type of RAFM developed by the Southwestern Institute of Physics, but also the capability of tritium transport prevention due to the great importance of controlling the tritium buildup in the first wall, improving the fuel efficiency and conforming to the safety regulations of tritium. Titanium nitride (TiN), a well-known tritium barrier, is selected as the interlayer material in this work. In total, eight sandwich-like first wall samples have been fabricated, and thermal cycle tests and plasma exposure tests are implemented. The results of material analysis show that the quality of the TiN coating layer is critical for good adhesion and tritium prevention. At the defects of the TiN interlayer, fluorine (F) penetrated into the CLF-1 during the CVD-W fabrication and, as a result, the sandwich-like structure was broken near the CLF-1 side. For some samples, the TiN interlayer made by CVD has sufficient adhesion as an interlayer between CVD-W and CLF-1 during tests so far. These encouraging test results support further examination of TiN as an interlayer material for W on an RAFM steel as a first wall material. Preliminary results indicate that the design and fabrication of the conceptual first wall are feasible. Further tests, including the improvement of the interlayer quality and the tritium permeation test, are necessary in the future
Influence of Regioregularity on the Optoelectronic Properties of Conjugated Diketopyrrolopyrrole Polymers Comprising Asymmetric Monomers
No full textThe role of hydrogen molecular effects on detachment in Magnum-PSI
No full textThe hydrogen plasma-chemical processes responsible for tokamak divertor detachment are studied experimentally in the linear device Magnum-PSI, with a focus on molecular activated recombination (MAR) in hydrogen plasmas. Hydrogen plasmas with electron densities up to 6×1020 m−3 were created in Magnum-PSI, and hydrogen gas puffing was used to locally enhance plasma–neutral interaction. Thomson scattering and Balmer line spectroscopy measurements show that as neutral pressure is increased, the plasma passes through regimes dominated by ionization, MAR, and electron–ion recombination in turn. Heat and particle fluxes decrease monotonically with pressure. Fulcher band measurements show that in our plasma conditions, a simple model based on Franck–Condon excitation of a thermal vibrational distribution fails to describe the vibrational distribution of the upper state. These results serve as a benchmark for modeling suites that aim to simulate the ITER divertor and motivates their accurate treatment of the discussed processes, particularly MAR
The Effect of a-Branched Side Chains on the Structural and Opto-Electronic Properties of Poly(Diketopyrrolopyrrole-alt-Terthiophene)
No full textPlasma activation of N-2, CH4 and CO2: an assessment of the vibrational non-equilibrium time window
Get PDFVibrational excitation potentially enhances the energy efficiency of plasma dissociation of stable molecules and may open new routes for energy storage and process electrification. Electron, vibrational and rotational temperatures were measured by in situ Thomson and Raman scattering in order to assess the opportunities and limitations of the essential vibration-translation non-equilibria in N-2, CO2 and CH4 plasma. Electron temperatures of 1.1-2.8 eV were measured in N-2 and CH4. These are used to confirm predominant energy transfer to vibrations after an initial phase of significant electronic excitation and ionization. The vibrational temperatures initially exceed rotational temperatures by almost 8000 K in N-2, by 900 K in CO2, and by 300 K in CH4. Equilibration is observed at the 0.1 ms timescale. Based on the vibrational temperatures, the vibrational loss rates for different channels are estimated. In N-2, vibrational quenching via N atoms is identified as the dominant equilibration mechanism. Atomic nitrogen population reaches a mole fraction of more than 1%, as inferred from the afterglow emission decay, and explains a gas heating rate of 25 K mu s(-1). CH4 equilibration at 1200 K is predominantly caused by vibrational-translational relaxation in CH4-CH4 collisions. As for CO2, vibrational-translational relaxation via parent molecules is responsible for a large fraction of the observed heating, whereas product-mediated VT relaxation is not significantly contributing. It is suggested that electronic excitation, followed by dissociation or quenching contributes to the remaining heat generation. In conclusion, the time window to profit from vibrational excitation under the present conditions is limiting practical application.</p
Challenges in Plasmonic Catalysis
No full textThe use of nanoplasmonics to control light and heat close to the thermodynamic limit enables exciting opportunities in the field of plasmonic catalysis. The decay of plasmonic excitations creates highly nonequilibrium distributions of hot carriers that can initiate or catalyze reactions through both thermal and nonthermal pathways. In this Perspective, we present the current understanding in the field of plasmonic catalysis, capturing vibrant debates in the literature, and discuss future avenues of exploration to overcome critical bottlenecks. Our Perspective spans first-principles theory and computation of correlated and far-from-equilibrium light−matter interactions, synthesis of new nanoplasmonic hybrids, and new steady-state and ultrafast spectroscopic probes of interactions in plasmonic catalysis, recognizing the key contributions of each discipline in realizing the promise of plasmonic catalysis. We conclude with our vision for fundamental and technological advances in the field of plasmondriven chemical reactions in the coming years.</p
Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
No full textHigh-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness of HTCS is dependent on accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate compounds. Here, a systematic evaluation of computational methods, including force field (FF), semi-empirical quantum mechanics (SEQM), density functional based tight binding (DFTB), and density functional theory (DFT), is performed on the basis of their accuracy in predicting the redox potentials of redox-active organic compounds. Geometry optimizations at low-level theories followed by single point energy (SPE) DFT calculations that include an implicit solvation model are found to offer equipollent accuracy as the high-level DFT methods, albeit at significantly lower computational costs. Effects of implicit solvation on molecular geometries and SPEs, and their overall effects on the prediction accuracy of redox potentials are analyzed in view of computational cost versus prediction accuracy, which outlines the best choice of methods corresponding to a desired level of accuracy. The modular computational approach is applicable for accelerating the virtual studies on functional quinones and the respective discovery of candidate compounds for energy storage.</p
AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds
No full textWater is a ubiquitous solvent in chemistry and life. It is therefore no surprise that the aqueous solubility of compounds has a key role in various domains, including but not limited to drug discovery, paint, coating, and battery materials design. Measurement and prediction of aqueous solubility is a complex and prevailing challenge in chemistry. For the latter, different data-driven prediction models have recently been developed to augment the physics-based modeling approaches. To construct accurate data-driven estimation models, it is essential that the underlying experimental calibration data used by these models is of high fidelity and quality. Existing solubility datasets show variance in the chemical space of compounds covered, measurement methods, experimental conditions, but also in the non-standard representations, size, and accessibility of data. To address this problem, we generated a new database of compounds, AqSolDB, by merging a total of nine different aqueous solubility datasets, curating the merged data, standardizing and validating the compound representation formats, marking with reliability labels, and providing 2D descriptors of compounds as a Supplementary Resource.</p