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At least 955 records · Page 53

Data-driven emulation of modal aerosol microphysics via neural operator-based modeling

The complexity and the small characteristic scales of aerosol microphysical processes pose a big challenge for accurate and efficient Earth system simulations at regional and global scales. In this work, we construct and evaluate a surrogate model: the aerosol deep operator network (ADON), a physics-inspired dual-net architecture for emulating the aerosol microphysics parameterization suite in the version 2 of the Energy Earth System Model (E3SMv2). The current version of the surrogate model is trained on a dataset comprising 9.8 million samples obtained from a global E3SMv2 simulation with the horizontal resolution of about one degree under cloud-free conditions. Incorporating domain spatial and temporal coordinates, as well as principle components extracted from training data, the dual-net surrogate model effectively captures the intricate representations of aerosol and the relationship with atmospheric state variables, achieving an R-squared score over $$95.7\%$$ for all the lognormal aerosol modes in the extrapolated regime. The validated model provides feature importance of input variables and their impact on the predictive capacity of the surrogate model in relation to the E3SM. The computational cost of online inference time deployed on CPUs and GPUs with lower precisions highlights ADON’s efficiency and potential in robust predictive modeling for large-scale Earth system computations.

Bai, Zhe↗

Multi-modal optimization of bismuth vanadate photoanodes via combinatorial alloying and hydrogen processing

Alloying transition metals, such as Mo, into BiVO 4 has emerged as the primary mechanism for improving carrier transport in this photoanode for solar fuels production. The present work establishes here the generality of improving photoelectrochemical performance through co-alloying with a transition metal electron donor and a structure-modulating rare earth. Further improvement for all such alloys is obtained by annealing the oxide materials in H 2 , ultimately producing photoanodes with above 3 mA cm -2 photocurrent density under AM 1.5G illumination, in the top tier of compact BiVO 4 films.

36 MATERIALS SCIENCE↗

O’Hare Airport Short-Term Ground Transportation Modal Demand Forecast Using Gaussian Processes

Here, the principal objective of this study is to analyze the spatial and temporal variation of ground transportation airport demand and provide demand forecast to inform planning capability and explore alternatives for investments to accommodate airport growth. Because of its good adaptability and strong generalization ability for dealing with high-dimensional input, small-sample, and nonlinear spatial data, Gaussian process (GP) regression is used to provide forecast estimates using data from transportation network company (TNC) trips and urban rail passengers at Chicago's O'Hare International Airport. TNC airport trips differ significantly, with three times more distance, more than twice the travel time, and half of the share requests compared with nonairport trips. This highlights the need for separate demand models. Hourly analysis of the rail service indicates that this is likely heavily used by airport workers, whereas TNC services focus on travelers because of variations in the peak demand hours. Heteroscedastic GP regression is implemented because of differences in trip variance between night and day hours. Estimates are given for weekdays and weekend trips, and the 95% confidence intervals are calculated. The introduction of flight schedule information into the models shows marginal improvements in their performance. However, fitting a GP regression becomes computationally expensive with increased sample size and the introduction of spatial components. Transportation planners and policymakers can use the results and methods implemented in this study to optimize transportation assets and provide long-range simulations of the current and future conditions in the area.

42 ENGINEERING↗

Amplification and generation of terahertz plasmons in gated two-dimensional channels: Modal analysis

A theoretical analysis is presented of plasmons in gated two-dimensional electron channels supporting dc currents. In contrast to previous treatments, the model takes into account complete mode spectra and transverse field distributions. Conditions for plasmon amplification are determined, and asymmetric plasmonic oscillators are analysed. The results are compared with the traditional treatment of the Dyakonov-Shur instability. The limitations of the traditional treatment are thus revealed. The present electrodynamically rigorous model can be used to design and analyse terahertz plasmonic oscillators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optical constants, single-oscillator modal and refractive index dispersion analysis of lithium zinc bismuth borate glasses doped with Eu{sup 3+} ions

The glasses of composition xLi{sub 2}O-15ZnO- 20Bi{sub 2}O{sub 3}- (64 - x) B{sub 2}O{sub 3}- 1EuO (ZLB) (where x=0, 5, 10, 15, 20 mole %) prepared by melt-quenching technique. The amorphous nature of the prepared glasses was confirmed by XRD spectra. The UV-Vis optical absorption spectrum was recorded in the wave length range of 200-1000 nm. It is observed that the optical band gap is inversely changing with Urbach energy. The optical constants such as G (a constant proportional to the second-order deformation potential) and E{sub f} (a constant that depends on local coordination and is called as free energy of the glass system). The most significant result of the present work is the refractive index dispersion curves of the ZLB glasses obey the single-oscillator model and oscillator parameters (E{sub o}, E{sub d}) changed with the Li{sub 2}O content. the absorption edge, band gap and Urbach energy is changing nonlinearly with increasing content of Li{sub 2}O, which can be used to calculate the optical, physical, and other constants.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

In-vacuum multi-modal monochromator for synchrotron-based hard x-ray micro-imaging

The original monochromator design we present consists in a high-vacuum vessel comprising three monochromators mounted side-by-side: a Lauë/Lauë, a Bragg/Bragg, and a double-multilayer monochromator. The selection of one monochromator type is done remotely by sliding laterally the crystal support in the monochromator vessel. In this way, exotic combinations such as Lauë/Bragg are also possible. Installation and commissioning of the new monochromator at ESRF beamline ID19 was carried out 2013-2014 (the multilayers not being installed yet). Beamline ID19 offers not only superb beam characteristics for phase-contrast imaging with a high level of sensitivity but also compared to other synchrotron X-ray imaging facilities a large beam of currently up to 7 cm × 1.3 cm. A wide energy range can be accessed in a fixed-exit mode (depending on the optics chosen the accessible energy range is between 10 keV and 200 keV). A beryllium exit window (10 cm × 10 cm active opening) completes the monochromator assembly.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A modal wave-packet model for the multi-mode Richtmyer–Meshkov instability

In this work, a model for multimode perturbations subject to the Richtmyer–Meshkov (RM) instability is presented and compared with simulations and experiments for conditions relevant to inertial confinement fusion. The model utilizes the single mode response to the RM impulse whereby its amplitude h(k, t) first grows with an initial velocity V 0 ∝ kh(k, 0) that eventually decays in time as 1/kV 0 t. Both the growth and saturation stages are subject to nonlinearities since they depend explicitly on the initial amplitude. However, rather than using the individual mode amplitude h(k, t), nonlinearity is taken to occur when the root-mean-square amplitude h rms (k, t) of a wave-packet within wavenumbers k ± δk becomes comparable to 1/k. This is done because nearby sidebands can act in unison for an auto-correlation distance 1/δk beyond nonlinearity as observed in the beam-plasma instability. Thus, the nonlinear saturation amplitude for each mode is reduced from the usual 1/k by a phase space factor that depends on the physical dimensionality, as in the Haan model for the Rayleigh–Taylor instability. In addition, for RM, the average value of kh rms for the initial spectrum is used to calculate a nonlinear factor F NL that reduces V 0 , as observed for single modes. For broadband perturbations, the model describes self-similar growth ∝t θ as successively longer wavelength modes reach saturation. The growing and saturated modes must be discerned because only the former promote θ and are enhanced by reshock and spherical convergence. All of these flows are described here by the model in good agreement with simulations and experiments.

42 ENGINEERING↗

Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals

Vibrational heat-bath configuration interaction (VHCI)—a selected configuration interaction technique for vibrational structure theory—has recently been developed in two independent works [J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 154, 074104 (2021); A. U. Bhatty and K. R. Brorsen, Mol. Phys. 119, e1936250 (2021)], where it was shown to provide accuracy on par with the most accurate vibrational structure methods with a low computational cost. Here, we eliminate the memory bottleneck of the second-order perturbation theory correction using the same (semi)stochastic approach developed previously for electronic structure theory. This allows us to treat, in an unbiased manner, much larger perturbative spaces, which are necessary for high accuracy in large systems. Stochastic errors are easily controlled to be less than 1 cm−1. We also report two other developments: (i) we propose a new heat-bath criterion and an associated exact implicit sorting algorithm for potential energy surfaces expressible as a sum of products of one-dimensional potentials; (ii) we formulate VHCI to use a vibrational self-consistent field (VSCF) reference, as opposed to the harmonic oscillator reference configuration used in previous reports. Our tests are done with quartic and sextic force fields, for which we find that with VSCF, the minor improvements to accuracy are outweighed by the higher computational cost associated the matrix element evaluations. We expect VSCF-based VHCI to be important for more general potential representations, for which the harmonic oscillator basis function integrals are no longer analytic.

Chemistry↗

Universal modal radiation laws for all thermal emitters

Significance Radiation laws must relate the fraction of incident radiation absorbed by an object and the amount of radiation emitted when it is hot so that objects can come to the same temperature just by exchanging electromagnetic radiation. Such laws are fundamentally important and set limits to practical applications such as in the conversion of light to electricity and in heat and thermal management generally. Kirchhoff’s classic results work well in many situations, but fail in others (specifically for “nonreciprocal” materials), and were derived using simplified models that do not apply to modern nanotechnology and light beams. We derive revised versions of laws that avoid these problems and discover additional and unexpected radiation laws that substantially expand the fundamental relations between optical absorption and emission.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗