Oxidized single nickel atoms embedded in Ru matrix for highly efficient hydrogen evolution reaction
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99 GENERAL AND MISCELLANEOUS↗
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A computational approach to flame hole dynamics using an embedded manifold approach
Not Available
Knaus, R.↗
Dynamic earthquake rupture simulations on nonplanar faults embedded in 3D geometrically complex, heterogeneous elastic solids
Dynamic propagation of shear ruptures on a frictional interface in an elastic solid is a useful idealization of natural earthquakes. The conditions relating discontinuities in particle velocities across fault zones and tractions acting on the fault are often expressed as nonlinear friction laws. The corresponding initial boundary value problems are both numerically and computationally challenging. In addition, seismic waves generated by earthquake ruptures must be propagated for many wavelengths away from the fault. Therefore, reliable and efficient numerical simulations require both provably stable and high order accurate numerical methods. We present a high order accurate finite difference method for: a) enforcing nonlinear friction laws, in a consistent and provably stable manner, suitable for efficient explicit time integration; b) dynamic propagation of earthquake ruptures along nonplanar faults; and c) accurate propagation of seismic waves in heterogeneous media with free surface topography. We solve the first order form of the 3D elastic wave equation on a boundary-conforming curvilinear mesh, in terms of particle velocities and stresses that are collocated in space and time, using summation-by-parts (SBP) finite difference operators in space. Boundary and interface conditions are imposed weakly using penalties. By deriving semi-discrete energy estimates analogous to the continuous energy estimates we prove numerical stability. The finite difference stencils used in this paper are sixth order accurate in the interior and third order accurate close to the boundaries. However, the method is applicable to any spatial operator with a diagonal norm satisfying the SBP property. Time stepping is performed with a 4th order accurate explicit low storage Runge–Kutta scheme, thus yielding a globally fourth order accurate method in both space and time. We show numerical simulations on band limited self-similar fractal faults revealing the complexity of rupture dynamics on rough faults.
58 GEOSCIENCES↗
ECLEIRS: Exact conservation law embedded identification of reduced states for parameterized nonlinear conservation laws from sparse and noisy data
Multi-query applications such as parameter estimation, uncertainty quantification and design optimization for parameterized partial differential equation (PDE) systems are expensive. While reduced/latent state dynamics approaches for parameterized PDEs offer a viable alternative, these approaches rely on high-quality data and struggle with highly sparse spatiotemporal noisy measurements typically obtained from experiments. Furthermore, there is no guarantee that these models satisfy governing physical conservation laws. In this article, we propose a reduced state dynamics approach, referred to as ECLEIRS, that embeds exact conservation in the solution and flux representation by utilizing a space-time divergence-free neural network formulation. We compare ECLEIRS with other reduced state dynamics approaches, those that do not enforce any physical constraints and those with physics-informed loss functions, for three shock-propagation problems: 1-D advection, 1-D Burgers and 2-D Euler equations. In conclusion, the numerical experiments conducted in this study demonstrate that ECLEIRS provides the most accurate prediction of dynamics for unseen parameters even in the presence of highly sparse and noisy data.
97 MATHEMATICS AND COMPUTING↗
Dual-atom active sites embedded in two-dimensional C 2 N for efficient CO 2 electroreduction: A computational study
Double-atom catalysts (DACs) have emerged as an enhanced platform of single-atom catalyst for promoting electrocatalytic CO 2 reduction reaction (CO 2 RR). Herein, we present a density-functional theory study on CO 2 RR performance of seven C 2 N-supported homo- and heteronuclear DACs, denoted as M 2 @C 2 N. Our results demonstrate that there exists substantial synergistic effect of dual-metal-atom N 2 M 2 N 2 active site and C 2 N matrix on O═ C ═O bond activation. The dual-atom M 2 sites are able to drive CO 2 RR beyond C 1 products with low limiting potential (U L ). Specifically, C 2 H 4 formation is preferred on FeM@C 2 N (M = Fe, Co, Ni, Cu) versus CH 4 formation on CuM@C 2 N (M = Co, Ni, Cu). Furthermore, *CO+*CO co-binding strength can serve as a descriptor for CO 2 RR activity for making C 2 products such that the moderate binding results in the lowest U L . Remarkably, C-affinity matters most to C—C bond coupling and C 2 H 4 formation while both C- and O-affinity control CH 4 formation. Furthermore, our results provide theoretical insight into rational design of DACs for efficient CO 2 RR.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Enhanced joining strength in additive-manufactured polylactic-acid structures fused by embedded heated metallic meshes
Additively manufactured thermoplastic polymers, such as polylactic acid (PLA), hold significant promise for sustainable engineering structures, including wind turbine blades. Upscaling these structures beyond the limitations of 3D printer build volumes is a challenge; fusion joining presents a potential solution. This paper introduces a displacement-controlled resistance welding process for PLA, as an alternative to the typical force-controlled methods. Here, we investigated the bonding quality of resistance-welded and adhesive-bonded PLA beams through three-point bending and measured the surface deformations using digital image correlation. Different metal meshes (30%/0.11 mm Ni—Cu, 34%/0.07 mm Ni—Cu, and 36%/0.25 mm Co—Ni) served as heating elements. The process parameters were varied for the 34%/0.07 mm Ni—Cu mesh to identify an optimum set of parameters. Results showed that this optimized displacement-controlled welding achieved 94% of the original strength of monolithic samples. This indicates that the new welding process not only ensures high-quality bonding and fine surface finishing but also promotes sustainability, recyclability, and economic efficiency in various polymer and composite structural applications.
Additive manufacturing↗
Enhanced magnetic signal along edges of embedded epitaxial La0.7Sr0.3MnO3 nanostructures
Not Available
36 MATERIALS SCIENCE↗
Hydro-mechanical fault reactivation modeling based on elasto-plasticity with embedded weakness planes
Not Available
Urpi, Luca (ORCID:0000000344648039)↗
Nitrogen-tuned bonding mechanism of Li and Ti adatom embedded graphene
The effects of nitrogen defects on the bonding mechanism and resultant binding energy between the metal and graphene layer were investigated using density functional theory (DFT) calculations. For the graphitic N-doped graphene, Li adatom exhibited ionic bonding character, while Ti adatom showed features of covalent bonding similar to that of pristine graphene. However, in the cases of pyridinic and pyrrolic structures, partially covalent bonding characteristic occurred around N atoms in the process of binding with metals, and this particular bond formation enhanced the bond strength of metal on the graphene layer as much as it exceeded the cohesive energy of the metal bulk. Thus, Li and Ti metals are expected to be dispersed with atomic accuracy on the pyridinic and pyrrolic N-doped graphene layers. These results demonstrate that the bonding mechanism of metal–graphene complex can change according to the type of N defect, and this also affects the binding results. - Graphical abstract: Display Omitted - Highlights: • Nitrogen defects changed the bonding mechanism between metal and graphene. • Bonding character and binding results were investigated using DFT calculations. • Covalent bonding character occurred around pyridinic and pyrrolic N-doped graphene. • Pyridinic and pyrrolic N atoms are effective for metal dispersion on the graphene.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Evaluation of the influence of sulfur-based functional groups on the embedding of silver nanoparticles into the pores of MCM-41
The incorporation of noble metals in the pores of mesoporous silicas might produce materials with interesting catalytic and sensing capabilities, but the proper control of pore filling and the avoidance of nanoparticles migration to outside the pores are processes not yet completely understood. In this work, we evaluated the role of –SH and –SO{sub 3}H groups post-grafted into MCM-41 on the production of silver nanoparticles by using 1-butanol as reducing agent. Thiol groups were the most efficient on promoting the formation of nanoparticles within the pores. Conversely, sulfonic groups establish electrostatic interactions with silver cations that preclude the formation of nanoparticle in yields comparable to thiol groups. MCM-41 without functional groups did not have good affinity to silver and the nanoparticles are produced outside the pores. This study showed the importance on selecting an adequate surface functional group in order to obtain silver nanoparticles filling the pores of MCM-41. - Graphical abstract: Silver nanoparticles formation inside the pores of sulfur-groups functionalized mesoporous silica. - Highlights: • Silver nanoparticles formation inside the pores of mesoporous silica. • n-butanol as reducing agent of impregnated silver cations. • Tuning the silica surface properties by grafting sulfur-based functional groups. • Influence on the loading and distribution of the nanoparticles through the pores.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Sol–gel synthesis of silver nanocrystals embedded in sodium borosilicate monolithic transparent glass with giant third-order optical nonlinearities
Highlights: • We prepared Ag-doped sodium borosilicate monolithic glass. • The influence of temperature on the SPR absorption peak intensity was studied. • Nonlinear optical properties of the glass were investigated. • A mechanism for the formation of Ag quantum dots glass was proposed. - Abstract: We report the preparation of uniform spherical shape silver nanocrystals doped sodium borosilicate monolithic transparent glass by sol–gel method. The characterization of the resulting Ag nanocrystals was accomplished by using X-ray powder diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy, and energy dispersive X-ray spectrum. Surface plasma resonance absorption peaks of the silver nanocrystals glass at about 406 nm have been obtained from ultraviolet–visible absorption spectrometer and their intensity is changed with different heat treatment temperatures. We have investigated the nonlinear optical properties of silver quantum dots doped glass using Z-scan technique. Third-order nonlinear optical susceptibility χ{sup (3)} of the glass was estimated to be 1.01 × 10{sup −11} esu. In particular, a mechanism for the formation of Ag quantum dots glass is proposed. This work will significantly promote the obtained material applications in optical devices.
36 MATERIALS SCIENCE↗
Novel organic–inorganic amorphous photoactive hybrid films with rare earth (Eu{sup 3+}, Tb{sup 3+}) covalently embedded into silicon–oxygen network via sol–gel process
Highlights: • The hybrids are prepared through the hydrolysis and condensation process. • The hybrids are amorphous and heat stabilized. • The hybrids containing Eu{sup 3+} and Tb{sup 3+} show the typical red and green emissions. - Abstract: Novel organic–inorganic hybrid amorphous thin films were synthesized by linking lanthanide (Tb{sup 3+}, Eu{sup 3+}) complexes through 3,4-bis(3-(triethoxysilyl)propylcarbamoyloxy)benzoic acid using sol–gel method. These inorganic–organic hybrids were characterized in detail by Fourier transform infrared spectroscopy, wide angle X-ray diffraction, themogravimetric analysis, scanning electron microscope, and fluorescence spectra. The above research results indicate that the hybrids possess high thermal-stability, amorphous structure features and especially favorable luminescent performances, such as long luminescent decay lifetime, high quantum yield etc.
36 MATERIALS SCIENCE↗
Ni nanoparticles embedded into cross-linked NiO nanoflakes as enhanced cathode for alkaline batteries
Highlights: • Ni/NiO arrays prepared by hydrothermal synthesis and electrodeposition methods. • Ni/NiO nanoflake arrays show high capacity for alkaline batteries. • Introducing Ni to the NiO nanoflake is favorable for fast electron transfer. - Abstract: Construction of metal/metal oxide composite arrays is highly important for developing advanced electrochemical energy devices. In this work, we report a facile electrodeposition method to embed Ni network into hydrothermal NiO nanoflake arrays. Ni nanoparticles of 10–25 nm are intimately integrated with NiO nanoflakes of 20–30 nm forming cross-linked Ni/NiO composite arrays. The electrochemical potentials of Ni/NiO composite arrays are explored as cathode of alkaline batteries by means of galvanostatic charge/discharge tests and cyclic voltammograms (CV) in KOH solution. Compared with the unmodified NiO nanoflake arrays, the Ni/NiO composite arrays show much better electrochemical properties with higher capacity (100 mAh g{sup −1} vs. 75 mAh g{sup −1} at 2 A g{sup −1}), enhanced cycling life (capacity retention: 96% vs. 82%) after 3800 cycles and improved high-rate capability. The introduction of Ni nanoparticles not only improves the electrical conductivity, but also acts as anchors to fasten the active nanoflakes to achieve long-term cycles.
36 MATERIALS SCIENCE↗
Braunite phase embedded Y2O3/MnO2-Al2O3-CaO-SiO2 glass ceramics and their properties
Highlights: • Nucleation of synthetic braunite structure (Mn{sub 7}SiO{sub 12}) on sintering of Y{sub 2}O{sub 3}/MnO{sub 2}-CaO-Al{sub 2}O{sub 3}-SiO{sub 2} glasses at 850 °C. • Lossy capacitor behaviour. • Exhibits a critical temperature in 500–600 °C range. • Conduction mechanism shift from Superlinear power law to universal dielectric response law with increase in temperature. - Abstract: Glass series (20-x)Y{sub 2}O{sub 3}-xMnO{sub 2}-20Al{sub 2}O{sub 3}-40SiO{sub 2}-20CaO (x = 5, 10, 15 and 20, mol%) have been synthesized by melt quench technique followed by sintering at 850 °C. The optical band gap of the samples is in wide semiconductor range and increased with MnO{sub 2} content. Photoluminescence study exhibits emission in Mn{sup 2+} d-states. On the other hand, hardness decreases with MnO{sub 2} content except for 10 mol% MnO{sub 2} containing glasses (YM10). The formation of braunite phase in glass ceramics induces capacitive losses. In lower temperature region, the conductivity behaviour of samples follows superlinear power law. In higher temperature region, it follows the universal law of conduction. The dielectric constant for the sintered glasses is constant with respect to temperature, approximately upto 350 °C and 1 MHz frequency. Above 350 °C, the ionic conduction dominates in all the sintered glasses. The anomaly in properties is observed when the ratio of Y{sub 2}O{sub 3}/MnO{sub 2} is 1:1.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗