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At least 811 records · Page 45

A hybrid transport-diffusion model for radiative transfer in absorbing and scattering media

A new multi-scale hybrid transport-diffusion model for radiative transfer is proposed in order to improve the efficiency of the calculations close to the diffusive regime, in absorbing and strongly scattering media. In this model, the radiative intensity is decomposed into a macroscopic component calculated by the diffusion equation, and a mesoscopic component. The transport equation for the mesoscopic component allows to correct the estimation of the diffusion equation, and then to obtain the solution of the linear radiative transfer equation. In this work, results are presented for stationary and transient radiative transfer cases, in examples which concern solar concentrated and optical tomography applications. The Monte Carlo and the discrete-ordinate methods are used to solve the mesoscopic equation. It is shown that the multi-scale model allows to improve the efficiency of the calculations when the medium is close to the diffusive regime. The proposed model is a good alternative for radiative transfer at the intermediate regime where the macroscopic diffusion equation is not accurate enough and the radiative transfer equation requires too much computational effort.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Absorbing boundary conditions for relativistic quantum mechanics equations

This paper is devoted to the derivation of absorbing boundary conditions for the Klein–Gordon and Dirac equations modeling quantum and relativistic particles subject to classical electromagnetic fields. Microlocal analysis is the main ingredient in the derivation of these boundary conditions, which are obtained in the form of pseudo-differential equations. Basic numerical schemes are derived and analyzed to illustrate the accuracy of the derived boundary conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A robust absorbing layer method for anisotropic seismic wave modeling

When applied to wave propagation modeling in anisotropic media, Perfectly Matched Layers (PML) exhibit instabilities. Incoming waves are amplified instead of being absorbed. Overcoming this difficulty is crucial as in many seismic imaging applications, accounting accurately for the subsurface anisotropy is mandatory. In this study, we present the SMART layer method as an alternative to PML approach. This method is based on the decomposition of the wavefield into components propagating inward and outward the domain of interest. Only outgoing components are damped. We show that for elastic and acoustic wave propagation in Transverse Isotropic media, the SMART layer is unconditionally dissipative: no amplification of the wavefield is possible. The SMART layers are not perfectly matched, therefore less accurate than conventional PML. However, a reasonable increase of the layer size yields an accuracy similar to PML. Finally, we illustrate that the selective damping strategy on which is based the SMART method can prevent the generation of spurious S-waves by embedding the source in a small zone where only S-waves are damped.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Absorbing layers for the Dirac equation

This work is devoted to the construction of perfectly matched layers (PML) for the Dirac equation, that not only arises in relativistic quantum mechanics but also in the dynamics of electrons in graphene or in topological insulators. While the resulting equations are stable at the continuous level, some care is necessary in order to obtain a stable scheme at the discrete level. This is related to the so-called fermion doubling problem. For this matter, we consider the numerical scheme introduced by Hammer et al. [19], and combine it with the discretized PML equations. We state some arguments for the stability of the resulting scheme, and perform simulations in two dimensions. The perfectly matched layers are shown to exhibit, in various configurations, superior absorption than the absorbing potential method and the so-called transport-like boundary conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Double absorbing boundaries for finite-difference time-domain electromagnetics

We describe the implementation of optimal local radiation boundary condition sequences for second order finite difference approximations to Maxwell's equations and the scalar wave equation using the double absorbing boundary formulation. Numerical experiments are presented which demonstrate that the design accuracy of the boundary conditions is achieved and, for comparable effort, exceeds that of a convolution perfectly matched layer with reasonably chosen parameters. An advantage of the proposed approach is that parameters can be chosen using an accurate a priori error bound.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A novel energy balance approach for a verifiable and accurate solution of radiation extinction in purely absorbing particle clouds

Here we consider the problem of radiation transport through purely absorbing particle clouds. The gold-standard solution of particle-resolved Monte Carlo ray-tracing method to this problem is computationally expensive and therefore solving the radiation transport equation (specifically, the Beer-Bouguer law (BB-law)) on a Eulerian mesh is often preferred. While the absorption coefficient in the real problem is infinite, the BB-law approximates it to be a finite number in the form of number density through a set of assumptions. For particle clouds that do not obey these assumptions, the BB-law predicts an incorrect exponential decay. Also, when the number density is computed using the nearest-neighbor approach, the BB-law solution diverges when the Eulerian mesh size becomes closer to or smaller than the particle size. This numerical divergence is due to the homogenization error. Although the filtering strategy for number density minimizes the homogenization error, it still converges to an incorrect exponential decay for particle clouds that break the BB-law constraints and the cost of the filtering is equivalent to that of the gold-standard solution. In this study, we develop a novel, highly accurate, verifiable and cost-effective solution to the radiation transport equation on a Eulerian domain using an energy balance approach where we derive an expression for the absorption coefficient as a function of particle and Eulerian mesh sizes. We apply our new method to Poisson and turbulent particle clouds that violate all the BB-law constraints and show that the solution is converging upon the mesh refinement, and eventually, we recover the same gold-standard solution for a much cheaper computational cost.

42 ENGINEERING↗

Effects of diethanolamine on sol–gel–processed Cu{sub 2}ZnSnS{sub 4} photovoltaic absorber thin films

Highlights: • DEA content significantly affected the crystal structure and the phase purity. • The films’ crystallite sizes increased with increasing DEA content. • Two different impurity levels were found for each film via R-T characteristics. • Under different illuminations, the n-Si/CZTS exhibited good photo-response. • The light on/off current ratios confirmed the photo-sensitivity of the junction. - Abstract: As a promising solar absorber, the Cu{sub 2}ZnSnS{sub 4} compound has been popular recently for the production of green and economical thin-film solar cells owing to the abundancy and non-toxicity of all the constituents. In this study, we have produced Cu{sub 2}ZnSnS{sub 4} films via the sol–gel technique. As a stabilizer, the effects of the diethanolamine on the properties of the films were investigated. The amount of diethanolamine significantly affected the crystal structure, crystallite sizes and phase purity of the films. X-ray diffraction and Raman spectroscopy analyses confirmed the formation of phase-pure CZTS films. It was found that the film produced by using 2 ml of diethanolamine in sol exhibited pure CZTS phase, compact and dense morphology and enhanced photo-sensitivity. Light on/off current ratio of the n-Si/Cu{sub 2}ZnSnS{sub 4} junction was found to be 47 under 100 mW/cm{sup 2} of illumination. Electrical activation energies of the films were investigated and the variations were attributed to delocalized phonon states generating from the presence of other phases and lattice defects.

36 MATERIALS SCIENCE↗

Influence of multi-walled carbon nanotubes (MWCNTs) volume percentage on the magnetic and microwave absorbing properties of BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}/MWCNTs nanocomposites

Graphical abstract: Reflection losses of (a) doped barium hexaferrite, BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}, sample and their nanocomposites with (b) 4 vol. (c) 8 vol. and (d) 12 vol.% of MWCNTs are presented. - Highlights: • BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}/MWCNTs nanocomposites were synthesized. • The structural, magnetic and microwave absorption properties were investigated. • The microwave absorption is strongly influenced by volume percentage of MWCNTs. • The nanocomposite with 8 vol.% of MWCNTs can be proposed as a wideband absorber. - Abstract: In this study BaMg{sub 0.5}Co{sub 0.5}TiFe{sub 10}O{sub 19}/MWCNTs nanocomposites with different amount of MWCNTs (0, 4, 8 and 12 vol.%) were synthesized. Here, the X-ray diffraction (XRD), Fourier transform spectroscopy (FTIR) and scanning electron microscopy (SEM) were used to demonstrate the structural and morphological characteristics of the prepared samples. XRD along with FTIR examinations exhibited that the nanocomposites were successfully synthesized. Vibrating sample magnetometer (VSM) showed the relatively strong dependence of saturation magnetization and coercivity on the volume percentage of MWCNTs. The microwave evaluation also confirmed that the complex permittivity of nanocomposites could be enhanced by adding MWCNTs. Finally, the nanocomposite with 8% vol. of MWCNTs exhibited the best microwave absorption performance among the samples.

36 MATERIALS SCIENCE↗

MoSe2 nanoflower as the saturable absorber for 1 μm and 2 μm passively Q-switched bulk state laser

Highlights: • We firstly realized MoSe{sub 2} based 1 μm and 2 μm passively Q-switched bulk laser. • The MoSe{sub 2} nanoflower was obtained by a facile hydrothermal reaction. • The 1 μm pulse possessed the shortest pulse width of 446 ns. • The 2 μm pulse possessed the shortest pulse width of 360 ns. - Abstract: Using the MoSe{sub 2} nanoflower prepared via a facile hydrothermal reaction, we firstly realized the 1 μm and 2 μm passively Q-switched bulk state pulse laser, as far as we know. Using the Yb:GdMgB{sub 5}O{sub 10} crystal grown by TSSG method as the gain medium, the 446 ns pulses are yielded at 1062.8 nm with 91.8 mW of output power and 1.222 μJ of pulse energy. Besides, based on Tm:YAP crystal, the 360 ns pulses are yielded at around 1936 nm with 466.3 mW of output power and 3.615 μJ of pulse energy. Our results exhibit this MoSe{sub 2} nanoflower could be a promising broadband saturable absorber for bulk state laser.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

High-efficiency, air-stable manganese–iron oxide nanoparticle-pigmented solar selective absorber coatings toward concentrating solar power systems operating at 750 °C

Solar selective absorber coating with long-term thermal stability at high temperatures ≥750 °C in air is an important component to reduce the levelized cost of energy (LCOE) of concentrating solar power (CSP) systems toward 50% power efficiency and dispatchable solar electricity. Conventionally, solar spectral selectivity requires multilayer-interference coatings implemented by stringently controlled vacuum deposition, and these coatings degrade significantly at >700 °C in air. Herein, we established a quantitative design approach and demonstrated a proof-of-concept air-stable, manganese–iron oxide nanoparticle (NP)-pigmented solar selective coatings with a high solar absorptance of ~93%, a relatively low thermal emittance of ~52%, and an optical-to-thermal energy conversion efficiency >89% under 1,000× solar concentration at 750 °C toward Generation 3 CSP systems. These coatings demonstrate spectral selectivity using cost-effective spray coating approach, a notable improvement over conventional vacuum-deposited, multilayer solar selective coatings for low-cost, high-efficiency solar thermal receivers. In contrast to the thermal degradation of spectrally non-selective benchmark Pyromark 2500 coatings at 750 °C in air, the solar absorptance of the MnFe 2 O 4 -pigmented coatings on stainless steel 310 (SS 310) substrates is increased to ~92.9% and the optical-to-thermal energy conversion efficiency is improved to 89.7% after serving at 750 °C in air for 700 h. X-ray diffraction results reveal that this improvement is due to the transformation of MnFe 2 O 4 NPs into more thermodynamically stable, non-stoichiometric manganese-rich manganese ferrite and iron-rich manganese–iron oxide phases after 500 h aging at 750 °C. For >1,000 h-endurance testing at 750 °C in air and the subsequent 19 day-night thermal cycling between 750 °C (12 h/cycle) and 25 °C (12 h/cycle) on SS 310 substrates, the thermal degradation is mainly due to the CrO x microflake formation from SS 310 substrates rather than the coatings, which can be suppressed by preoxidizing the surface of SS 310. With lower emittance matrix material and further optimization of pigment NP stoichiometry, concentration, and coating thickness, it is promising to achieve an optimized thermal efficiency ≥92.5% with long-term thermal stability at 750 °C for Generation 3 CSP systems.

14 SOLAR ENERGY↗

Alternative device structures for CIGS-based solar cells with semi-transparent absorbers

Here in this work, we discuss two alternative structures of CIGS-based solar cells, a bi-facial configuration and a back-wall configuration. One of the critical issues in these structures is fabrication of a transparent back contact which facilitates not only ohmic contact for holes in the valance but also an effective reflector for electrons in the conduction band. In order to meet these requirements of the transparent back contact, a p-type amorphous Si (p-a-Si)/intrinsic amorphous Si (i-a-Si) bi-layer was deposited onto the ITO back contact. Absorber films were formed by a metal precursor reaction in H 2 Se and H 2 S, and their thicknesses were adjusted to about 0.25 µm to enhance current collection from back-side illumination. The resulting devices with a bi-facial structure of SLG/ITO/p-Si/i-Si/Cu(In, Ga)(Se,S) 2 /CdS/i-ZnO/ITO/Ni-Al exhibited a comparable open-circuit voltage to a Cu(In, Ga)(Se,S) 2 cell on a Mo substrate in tests with illumination of both sides. Back-wall cells with a structure of SLG/ITO/p-Si/i-Si/Cu(In, Ga)(Se,S) 2 /CdS/i-ZnO/Ag-reflector were also fabricated and improved current collection by greater light trapping was achieved compared to the bi-facial cell with back-side illumination.

14 SOLAR ENERGY↗

Unveiling dark brown carbon: The hidden light-absorbing aerosols from biomass burning

The global rise in wildfire severity highlights the significant warming impact of brown carbon aerosols. Further, new findings reveal water-insoluble “dark brown carbon” tar balls that absorb far more light than the previously studied water-soluble brown carbon, representing a major unaccounted factor in global Earth System Models.

54 ENVIRONMENTAL SCIENCES↗

Levelized Cost of Coating (LCOC) for selective absorber materials

A new metric has been developed to evaluate and compare selective absorber coatings for concentrating solar power applications. Previous metrics have typically considered the performance of the selective coating (i.e., solar absorptance and thermal emittance), but cost and durability were not considered. This report describes the development of the levelized cost of coating (LCOC), which is similar to the levelized cost of energy (LCOE) commonly used to evaluate alternative energy technologies. The LCOC is defined as the ratio of the annualized cost of the coating (and associated costs such as labor and number of heliostats required) to the average annual thermal energy produced by the receiver. The baseline LCOC using Pyromark 2500 paint was found to be %240.055/MWht, and the distribution of LCOC values relative to this baseline were determined in a probabilistic analysis to range from -%241.6/MWht to %247.3/MWht, accounting for the cost of additional (or fewer) heliostats required to yield the same baseline average annual thermal energy produced by the receiver. A stepwise multiple rank regression analysis showed that the initial solar absorptance was the most significant parameter impacting the LCOC, followed by thermal emittance, degradation rate, reapplication interval, and downtime during reapplication.

14 SOLAR ENERGY↗

Environmental life cycle assessment methods applied to amine-ionic liquid hybrid CO 2 absorbents

A hybrid solvent mixture of triethyl(octyl)phosphonium cyanopyrrolide [P2228][2-CNPyr] and aqueous monoethanolamine (MEA) has the potential for absorbing CO 2 from post combustion flue gas. However, previous studies have found that the production of phosphonium based ionic liquids (IL) had significantly higher potential environmental impacts compared to MEA. Literature attributes these higher environmental impacts to the phosphine and phosgene-based intermediates required to produce the phosphonium ion of the ionic liquid. This study proposes a novel synthesis pathway that eliminates the need for phosphine and phosgene intermediates in the production of [P2228][2-CNPyr]. The environmental impacts of producing 1kg of the ionic liquid through this novel synthesis route was evaluated using the TRACI 2.1 methodology within the life cycle assessment (LCA) framework. Additionally, the environmental impacts for the production of 1kg of a hybrid solvent was also evaluated and compared against MEA. The life cycle inventory for the production of the IL and its hybrid solvent were calculated based on the stoichiometry and then scaled up. This study found that the IL and its hybrid solvents had higher environmental impacts among 9 of the 10 environmental impact categories calculated by the TRACI 2.1 methodology, except for the ecotoxicity potential. A sensitivity analysis indicated that these solvents were more sensitive to the assumptions of the material requirements of the phosphonium cation than the overall energy or transportation requirements. Despite this sensitivity, both the solvents demonstrated a lower Ecotoxicity Potential compared to MEA, the rest of the environmental impacts were still found to be higher than that of MEA, thereby underscoring the need to investigate novel synthesis routes for the production of phosphonium cation. The uncertainty analysis performed confirmed the findings that the IL has a higher environmental impact potentials across all categories except ecotoxicity potential. The uncertainty analysis also confirms that the phosphonium cation is a major hotspot in production route of these solvents and a source of uncertainty in the model compared to the anion. Altogether, this study underscores the need for investigating novel green chemistry pathway for the synthesis of phosphonium based ionic liquids, such as [P2228][2-CNPyr], to ensure that the these ILs can be a truly green alternative to MEA by not only offering superior CO₂ capture capacity compared to MEA but also being sustainably produced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Defect Engineering of Earth-Abundant Solar Absorbers BiSI and BiSeI

Bismuth-based solar absorbers have recently garnered attention due to their promise as cheap, nontoxic, and efficient photovoltaics. To date, however, most show poor efficiencies far below those seen in commercial technologies. In this work, we investigate two such promising materials, BiSI and BiSeI, using relativistic first-principles methods with the aim of identifying their suitability for photovoltaic applications. Both compounds show excellent optoelectronic properties with ideal band gaps and strong optical absorption, leading to high predicted device performance. Using defect analysis, we reveal the electronic and structural effects that can lead to the presence of deep trap states, which may help explain the prior poor performance of these materials. Crucially, detailed mapping of the range of experimentally accessible synthesis conditions allows us to provide strategies to avoid the formation of killer defects in the future.

14 SOLAR ENERGY↗

Next Generation Thin-Film Solar Absorbers Based on Chalcogenides

Harvesting solar energy has never been more important than today as the world is combating the implications of global climate change. Grid decarbonization is a central component of efforts to keep the global temperature increase below 2 °C following the 2015 Paris Agreement. The Sun is the cleanest and most abundant renewable energy source with the Earth’s surface receiving enough energy in an hour to meet the world’s annual energy demands. Therefore, we need to take advantage of the essentially limitless clean solar energy for powering our society; this can be achieved using photovoltaics (PV), direct conversion of sunlight into electricity using semiconductor materials. To gain full advantage of this technology, however, the cost of PV must be competitive with the more traditional carbon-based sources (coal, oil, and natural gas). Most recent developments on this front, including the current state-of-the-art solar cell technologies and ongoing work on a new generation of light absorbing chalcogenide materials, are discussed by Lydia Wong and colleagues in a comprehensive new review article (10.1021/acs.chemrev.1c00301). The Review covers a broad class of materials and provides a comparison between different materials on the basis of diode parameters and DFT calculations. Furthermore, this Highlight will focus specifically on copper zinc tin sulfide (CZTS).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electronic Structure and Excited-State Dynamics of Rylene–Tetrapyrrole Panchromatic Absorbers

Panchromatic absorbers have potential applications in molecular-based energy-conversion schemes. A prior porphyrin–perylene dyad (P-PMI, where “MI” denotes monoimide) coupled via an ethyne linker exhibits panchromatic absorption (350–700 nm) and a tetrapyrrole-like lowest singlet excited state with a relatively long singlet excited-state lifetime (τ S ) and increased fluorescence quantum yield (Φ f ) versus the parent porphyrin. To explore the extension of panchromaticity to longer wavelengths, three arrays have been synthesized: a chlorin–terrylene dyad (C-TMI), a bacteriochlorin–terrylene dyad (B-TMI), and a perylene–porphyrin–terrylene triad (PMI-P-TMI), where the terrylene, a π-extended homologue of perylene, is attached via an ethyne linker. Characterization of the spectra (absorption and fluorescence), excited-state properties (lifetime, yields, and rate constants of decay pathways), and molecular-orbital characteristics reveals unexpected subtleties. The wavelength of the red-region absorption band increases in the order C-TMI (705 nm) < PMI-P-TMI (749 nm) < B-TMI (774 nm), yet each array exhibits diminished Φ f and shortened τ S values. The PMI-P-TMI triad in toluene exhibits Φ f = 0.038 and τ S = 139 ps versus the all-perylene triad (PMI-P-PMI) for which Φ f = 0.26 and τ S = 2000 ps. The results highlight design constraints for auxiliary pigments with tetrapyrroles to achieve panchromatic absorption with retention of viable excited-state properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stabilizing g -States in Centrosymmetric Tetrapyrroles: Two-Photon-Absorbing Porphyrins with Bright Phosphorescence

With time-dependent density functional theory (TDDFT) and sum-overstates (SOS) formalism, we predicted significant stabilization of 2P-active g-states in a compact fully symmetric porphyrin, in which all four pyrrolic fragments are fused with phathalimide residues via the β-carbon positions. The synthesis of a soluble, nonaggregating meso-unsubstituted tetraarylphthalimidoporphyrin (TAPIP) was then developed, and the spectroscopic measurements confirmed that a strongly 2P-active state in this porphyrin is stabilized below the B (Soret) state level. Single-crystal X-ray analysis revealed near-ideally planar geometry of the TAPIP macrocycle, while its tetra-meso-arylated analogue (meso-Ar 4 TAPIP) was found to be highly saddled. Consistent with these structural features, Pt meso-Ar4TAPIP phosphoresces rather weakly (Φ phos = 0.05 in DMF at 22 °C), while both Pt and Pd complexes of TAPIP are highly phosphorescent (Φ phos = 0.45 and 0.23, respectively). Furthermore, PdTAPIP exhibits non-negligible thermally activated (E-type) delayed fluorescence (Φ fl (d) ~ 0.012). Taken together, these photophysical properties make metal complexes of meso-unsubstituted tetaarylphthalimidoporphyrins the brightest 2P-absorbing phosphorescent chromophores known to date.

36 MATERIALS SCIENCE↗