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A structure comprising an array of semiconductor structures, an infill material between the semiconductor materials, and one or more light-trapping elements is described. Photoconverters and photoelectrochemical devices based on such structure also described.
Structures, catalysts, and reactors suitable for use for a variety of applications, including gas-to-liquid and coal-to-liquid processes and methods of forming the structures, catalysts, and reactors are disclosed. The catalyst material can be deposited onto an inner wall of a microtubular reactor and/or onto porous tungsten support structures using atomic layer deposition techniques.
A battery system includes a load bearing structure having battery cells, or structures formed by battery cells, and at least one mechanical switch, and an electrical connection coupled with the battery cells of the load bearing structure. A battery has a rate-sensitive component that is configured to deform into a first state to provide a first reaction force under a mechanical loading of a first magnitude. The rate-sensitive component is configured to deform into a second state to provide a second reaction force under a mechanical loading of a second magnitude.
This is a report on the status and prospects of the quantification of neutrino properties through the cosmological neutrino background for the Cosmic Frontier of the Division of Particles and Fields Community Summer Study long-term planning exercise. Experiments planned and underway are prepared to study the cosmological neutrino background in detail via its influence on distance-redshift relations and the growth of structure. The program for the next decade described in this document, including upcoming spectroscopic galaxy surveys eBOSS and DESI and a new Stage-IV CMB polarization experiment CMB-S4, will achieve σ (σmν)(σmν) = 16 meV and σ (Neff)(Neff) = 0.020. Such a mass measurement will produce a high significance detection of non-zero σmνσmν, whose lower bound derived from atmospheric and solar neutrino oscillation data is about 58 meV. If neutrinos have a minimal normal mass hierarchy, this measurement will definitively rule out the inverted neutrino mass hierarchy, shedding light on one of the most puzzling aspects of the Standard Model of particle physics — the origin of mass. This precise a measurement of NeffNeff will allow for high sensitivity to any light and dark degrees of freedom produced in the big bang and a precision test of the standard cosmological model prediction that View the MathML sourceNeff=3.046.
Graphical abstract: - Highlights: • A new type of phosphomolybdate K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) photocatalyst was successfully synthesized. • The products synthesized at 600 °C were mainly composed of nano-cubes. • The indirect band gap of K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) has been determined to be 2.93 eV. • K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) synthesized at 600 °C exhibits the highest photocatalytic activity. • The electronic structure was calculated by density functional calculations. - Abstract: A novel phosphomolybdate photocatalyst K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) has been successfully developed via a solid-state reaction. The products were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), diffuse reflectance spectrum (DRS) and photoluminescence (PL) spectra. The photocatalytic activities of the samples prepared at different temperature were determined by the photooxidative decomposition of methylene blue (MB) in aqueous solution. The results revealed that K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) can be used as an effective photocatalyst under UV–vis irradiation and the nanocubes obtained at 600 °C exhibits the highest photocatalytic activity. The photodegradation of MB by K{sub 2}Bi(PO{sub 4})(MoO{sub 4}) nanocrystals followed the first-order kinetics. Theoretical calculations on electronic structure confirmed the indirect optical transitions property in the absorption edge region of K{sub 2}Bi(PO{sub 4})(MoO{sub 4}), and the orbital constitutions of CB and VB were also analyzed.
Highlights: • SrMoO{sub 4}:Tb{sup 3+} phosphor samples were synthesized at different temperatures. • The crystal and electronic structures, and luminescence properties were studied. • The excitation peak shifts to red with increasing the sintering temperature. • The luminescence mechanism of SrMoO{sub 4}:Tb{sup 3+} was suggested. - Abstract: The experimental and theoretical studies of the optical properties of SrMoO{sub 4}:Tb{sup 3+} phosphors were carried out. The structural, optical, and electronical properties of the phosphors were systematically studied. The phosphor samples were crystallized at different temperatures via a sol–gel method. Excitation spectra of SrMoO{sub 4}:Tb{sup 3+} powder samples exhibited gradual red shift and luminescent intensity changed with increasing the sintering temperature. Such spectral changes depend strongly on the crystallographic properties such as lattice parameters and crystallinity. The shift of the excitation spectra is mainly ascribed to the covalent bond interaction between Mo−O bonds. An energy band model was demonstrated to describe the luminescence mechanism in the material.
In this work, two new layered compounds Rb 2 ZnBi 2 Se 5 and Cs 6 Cd 2 Bi 8 Te 17 are described. Rb 2 ZnBi 2 Se 5 crystallizes in the orthorhombic space group Pnma, with lattice parameters of a = 15.6509(17) Å, b = 4.218(8) Å, and c = 18.653(3) Å. Cs 6 Cd 2 Bi 8 Te 17 crystallizes in the monoclinic C2/m space group, with a = 28.646(6) Å, b = 4.4634(9) Å, c = 21.164(4) Å, and β = 107.65(3)°. The two structures are different and composed of anionic layers which are formed by inter connecting of BiQ 6 octahedra (Q = Se or Te) and MQ 4 (M = Zn or Cd) tetrahedra. The space between the layers hosts alkali metal as counter cations. The rubidium atoms of Rb 2 ZnBi 2 Se 5 structure can be exchanged with other cations (Cd 2+ , Pb 2+ and Zn 2+ ) in aqueous solutions forming new phases. Rb 2 ZnBi 2 Se 5 is an n-type semiconductor and exhibits an indirect band gap energy of 1.0 eV. Rb 2 ZnBi 2 Se 5 is a congruently melting compound (mp ~644 °C). The thermal conductivity of this semiconductor is very low with 0.38 W· m -1 ·K -1 at 873 K. Density functional theory (DFT) calculations suggest that the low lattice thermal conductivity of Rb 2 ZnBi 2 Se 5 is attributed to heavy Bi atom induced slow phonon velocities and large Gruneisen parameters especially in the a and c directions. The thermoelectric properties of Rb 2 ZnBi 2 Se 5 were characterized with the highest ZT value of ~0.25 at 839 K.
A molecular-level understanding of lignin structures and bond dissociation energies could facilitate depolymerization technologies. Still, this information is currently limited due to the lack of databases and the simplification of surrogate models. Here, substitution effects on seven common linkages in lignin polymers are systematically investigated. An automated reaction network generator is employed to create a database of structures. A new group additivity (GA) model based on principal component analysis (PCA) descriptors is introduced and trained on gas-phase density functional theory data of 4100 species at the M06-2X/6-311++G(d,p) level. Hydrogen bonds, local steric, and nonaromatic ring contributions are also incorporated. Lastly, we improve the accuracy of the group additivity model to reach the G4 theory by computing a data set of 770 species at this level and using a data fusion approach.
The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L10 structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.
The influence of sodium on the band structure of MoS{sub 2}(0001) and the comparison of the experimental band dispersion with density functional theory show excellent agreement for the occupied states (angle-resolved photoemission) and qualitative agreement for the unoccupied states (inverse photoemission spectroscopy). Na-adsorption leads to charge transfer to the MoS{sub 2} surface causing an effect similar to n-type doping of a semiconductor. The MoS{sub 2} occupied valence band structure shifts rigidly to greater binding with little change in the occupied state dispersion. Likewise, the unoccupied states shift downward, approaching the Fermi level, yet the amount of the shift for the unoccupied states is greater than that of the occupied states, effectively causing a narrowing of the MoS{sub 2} bandgap.
A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These features include fragmentation methods like the fragment molecular orbital, effective fragment potential and effective fragment molecular orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock and resolution of the identity second order perturbation theory. Many new coupled cluster theory methods have been implemented in GAMESS, as have multiple levels of density functional/tight binding theory. The role of accelerators, especially graphical processing units, is discussed in the context of the new features of LibCChem, as is the associated problem of power consumption as the power of computers increases dramatically. The process by which a complex program suite like GAMESS is maintained and developed is considered. Future developments are briefly summarized.
Distributed photovoltaic (PV) generation often occurs ``behind the meter": a grid operator can only observe the net load, which is the sum of the gross load and distributed PV generation. This lack of observability poses a challenge to system operation at both bulk level and distribution level. The lack of real-time or near-future disaggregated estimates of gross load and PV generation will lead to over scheduling of energy production and regulation reserves, reliability constraints violations, wear and tear of controller devices, and potentially cascading failures of a system. In this paper we propose the use of a Bayesian Structural Time Series (BSTS) model with local solar irradiance measurements to disaggregate the summed PV generation and gross load signals at a downstream measurement site. BSTSs are a highly expressive model class that blends classic time series models with the powerful Bayesian state space estimation framework. Disaggregation is done probabilistically, which automatically quantifies the uncertainties of the estimated PV generation and gross load consumption. Depending on the data availability in real-time, it can be used to disaggragate PV and gross load at customer site, or can be used at the feeder level. In this paper, we focus on solving the problem at feeder level. We compare the performance of a BSTS model as well as a handful of state-of-the-art methods on a Pecan Street AMI dataset, using the National Solar Radiation Database (NSRDB) to estimate local irradiance.
Nuclear structure corrections to hyperfine splitting of energy levels in muonic lithium, beryllium, and boron ions are calculated. Account is taken of the contributions from the two-photon exchange amplitudes, including the vacuum polarization effect, and from the one-photon amplitude, which provide corrections to the nuclear structure and recoil of order α{sup 5} and α{sup 6}. Numerical results for different parametrizations of electromagnetic form factors are compared.
Here, Raman scattering, x-ray diffraction, and first-principles calculations were employed to investigate the behavior of disordered Pb(In 1/2 Nb 1/2 )O 3 (PIN) under pressure up to 50 GPa. The experiments were performed at room temperature while ab-initio calculations were carried out at 0 K. Raman spectra for disordered PIN show broad bands but a peak near the 380 cm -1 increases its intensity with pressure. The linewidth of the band at 550 cm -1 also increases with pressure, while two of the Raman peaks merge above 6 GPa. Above 16 GPa, we observe additional splitting of the band at 50 cm -1 . The pressure evolution of the diffraction patterns for PIN shows obvious splitting for Bragg peaks above 16 GPa; the results indicate a possible lowering symmetry transition. We identified that the transition at 0.5 GPa is from pseudo-cubic to orthorhombic (Pbam), the transitions at 16 GPa are isostructure transitions due to changes in linear compressibility and octahedral titling, and the transition at 30 GPa is from orthorhombic to monoclinic. First-principles calculations results indicated that ground state is Pbam with antiferrodisdortion consistent with experiment.
This paper presents an overview of the challenges encountered in the prediction and ground test verification of structural dynamics for on-orbit control of large precision space structures.
Ultrahigh-Ni layered oxides hold great promise as high-energy-density cathodes at an affordable cost for lithium-ion batteries, yet their practical application is greatly hampered by the poor cyclability. Herein, by employing LiNi 0.94 Co 0.06 O 2 as a model cathode in a full-cell configuration, the interphasial and structural evolution processes of ultrahigh-Ni layered oxides are systematically investigated over the course of their service life (1500 cycles). By applying advanced analytic techniques (e.g., Li-isotope labeling, region-of-interest method), the dynamic chemical evolution on the cathode surface is revealed with spatial resolution, and the correlation between lattice distortion and cathode surface reactivity is established. Benefiting from in situ X-ray diffraction (XRD) analysis, the ultrahigh-Ni layered oxide is demonstrated to undergo dual-phase reaction mechanisms with huge lattice variation, which leads to a decrease in crystallinity and secondary particle pulverization. Furthermore, the critical impact of cathode surface reaction on the graphite anode–electrolyte interphase (AEI) is revealed at nanometer scale, and a universal chemical/physical evolution process of the AEI is illustrated, for the first time. Finally, the practical viability of ultrahigh-Ni layered oxides is demonstrated through Al-doping strategy. Finally, this work presents a comprehensive understanding of the structural and interphasial degradation of ultrahigh-Ni layered oxide cathodes for developing high-energy-density lithium-ion batteries.
Abstract Catalytically active MnO x species have been reported to form in situ from various Mn‐complexes during electrocatalytic and solution‐based water oxidation when employing cerium(IV) ammonium ammonium nitrate (CAN) oxidant as a sacrificial reagent. The full structural characterization of these oxides may be complicated by the presence of support material and lack of a pure bulk phase. For the first time, we show that highly active MnO x catalysts form without supports in situ under photocatalytic conditions. Our most active 4 MnO x catalyst (∼0.84 mmol O 2 mol Mn −1 s −1 ) forms from a Mn 4 O 4 bearing a metal–organic framework. 4 MnO x is characterized by pair distribution function analysis (PDF), Raman spectroscopy, and HR‐TEM as a disordered, layered Mn‐oxide with high surface area (216 m 2 g −1 ) and small regions of crystallinity and layer flexibility. In contrast, the S MnO x formed from Mn 2+ salt gives an amorphous species of lower surface area (80 m 2 g −1 ) and lower activity (∼0.15 mmol O 2 mol Mn −1 s −1 ). We compare these catalysts to crystalline hexagonal birnessite, which activates under the same conditions. Full deconvolution of the XPS Mn2p 3/2 core levels detects enriched Mn 3+ and Mn 2+ content on the surfaces, which indicates possible disproportionation/comproportionation surface equilibria.
Enantiomeric molecular evaluations remain an enormous challenge for current analytical techniques. To date, derivatizations strategies and long separation times are generally required in these studies, and the development and implementation of new approaches is greatly desired to increase speed and distinguish currently unresolvable compounds. Herein, we describe a method using chiral cyclodextrin adducts and structures for lossless ion manipulations (SLIM) ion mobility to achieve rapid, high resolution separations of D and L enantiomeric amino acids. In the analyses, chiral cyclodextrin adducts are added to each sample. Two cyclodextrins were found to sandwich each amino acid and form host-guest noncovalent complexes that were distinct for each D and L amino acid pair studied and thus separable with ion mobility (IM) in SLIM devices. The SLIM was also used to accumulate much larger ion populations than previously feasible for evaluation and therefore allow enantiomeric measurements of higher sensitivity and resolution than previously reported by any other IM-based approach.