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At least 829 records · Page 46

Understanding the eco-geomorphologic feedback of coastal marsh under sea level rise: vegetation dynamic representations, processes interaction, and parametric sensitivity

A growing number of coastal eco-geomorphologic modeling studies have been conducted to understand coastal marsh evolution under sea-level rise (SLR). Although these models quantify marsh topographic change as a function of sedimentation and erosion, their representations of vegetation dynamics that control organic sedimentation differ. How vegetation dynamic schemes contribute to simulation outcomes is not well quantified. Additionally, the sensitivity of modeling outcomes to parameter selection in the available formulations has not been rigorously tested to date, especially under the influence of an accelerating SLR. In this paper, we used a coastal eco-geomorphologic model with different vegetation dynamic schemes to investigate the eco-geomorphologic feedbacks of coastal marshes and parametric sensitivity under SLR scenarios. We found that marsh platform relief increased with sea level rise rate. The simulations with different vegetation schemes exhibited different spatial-temporal variations in elevation and biomass. The nonlinear Spartina scheme presented the most resilient prediction with generally the highest marsh accretion and vegetation biomass, and the least elevation relief under SLR. But the linear Spartina scheme predicts the lowest unvegetated-vegetated ratio. We also found that vegetation-related parameters and sediment diffusivity, which were not well measured or discussed in previous studies, were identified as some of the most critical parameters. Additionally, the model sensitivity to vegetation-related parameters increased with SLR rates. The identified most sensitive parameters may inform how to appropriately choose modeling representations of key processes and parameters for different coastal marsh landscapes under SLR, and demonstrate the importance of future field measurements of these key parameters.

58 GEOSCIENCES↗

Millimeter-Scale Exfoliation of hBN with Tunable Flake Thickness for Scalable Encapsulation

As a two-dimensional (2D) dielectric material, hexagonal boron nitride (hBN) is in high demand for applications in photonics, nonlinear optics, and nanoelectronics. Unfortunately, the high-throughput preparation of macroscopic-scale, high-quality hBN flakes with controlled thickness is an ongoing challenge, limiting device fabrication and technological integration. In this report we present a metal thin-film exfoliation method to prepare hBN flakes with millimeter-scale dimension, near-unity yields, and tunable flake thickness distribution from 1-7 layers, a substantial improvement over scotch tape exfoliation. The single crystallinity and high quality of the exfoliated hBN are demonstrated with optical microscopy, atomic force microscopy, Raman spectroscopy, and second harmonic generation. We further explore a possible mechanism for the effectiveness and selectivity based on thin-film residual stress measurements, density functional theory calculations, and transmission electron microscopy imaging of the deposited metal films. We find that the magnitude of the residual tensile stress induced by thin film deposition plays a key role in determining exfoliated flake thickness in a manner which closely resembles 3D semiconductor spalling. Lastly, we demonstrate that our exfoliated, large-area hBN flakes can be readily incorporated as encapsulating layers for other 2D monolayers. Altogether, this method brings us one step closer to the high throughput, mass production of hBN-based 2D photonic, optoelectronic, and quantum devices.

2D materials↗

Ultrafast laser-driven many-body dynamics and Kondo coherence collapse

Ultrafast laser pulse has provided a systematic way to inspect the dynamics of electrons in condensed matter systems. In this paper, by means of time-dependent density matrix renormalization group, we study an ultrafast laser-driven Kondo lattice model, in which conduction electrons are strongly coupled with magnetically local moments. The single-particle spectral function due to strong correlation effects and photon emission in the nonequilibrium states under laser driving are calculated. We find laser field excited collective doublon-hole pairs and an associated transient melting of Kondo coherence phase, signifying the collapse of Kondo energy gap. Moreover, we show that the photon emission, induced by a strong laser field, exhibits a different intensity characteristics than in the equilibrium Kondo insulator, which could be explained by the Kondo collapse and related suppression of both intraband and interband contribution in Kondo melting liquid. This theoretical insight is accessible with time- and angle-resolved photoemission spectroscopy and high-harmonic generation spectroscopy and will stimulate the investigation of nonequilibrium dynamics and nonlinear phenomenon in heavy fermion systems.

36 MATERIALS SCIENCE↗

Structural Health Monitoring: Using an Autoencoder to Identify Damage in a Bolted Joint [Capstone Project]

Los Alamos National Laboratory (LANL) is an important fixture in the United States Department of Energy’s (DOE) National Nuclear Security Agency (NNSA) complex. LANL is one of the largest national laboratories in the country, and the laboratory’s primary mission is to support the nation’s nuclear stockpile. The lab functions as a design agencies for the NNSA and performs extensive testing on weapons as part of that mission. The shock and vibration test team at LANL utilizes electrodynamic shaker systems for important qualification testing in support of the laboratory’s mission. Modern engineering relies heavily on bolted joints to connect two objects. During these shaker tests, engineers depend on bolted joints to secure the test article to a fixture and the fixture to the table. The test article may be hazardous and contain high explosives which could create a safety issue if a bolted joint failed. A loss of preload in a bolt will affect the way energy is input to the system and may introduce nonlinearities as the joint opens and closes. The loss of preload can create challenges controlling the test and make acquired signals useless. Being able to monitor preload within bolted joints during testing can improve the quality of the data and keep workers safe.

42 ENGINEERING↗

Effects of multiply charged ions on microturbulence-driven electron transport in partially magnetized plasmas

Herein, nonlinear interaction between kinetic instabilities in partially magnetized plasmas in the presence of multiply-charged ion streams is investigated using kinetic simulations. It was observed by Hara and Tsikata [Phys. Rev. E 102, 023202 (2020)] that the axial ion-ion two-stream instability (IITSI) due to singly and doubly charged ion streams, coupled with the azimuthal electron cyclotron drift instability (ECDI), enhances cross-field electron transport. In the present study, it is observed that the addition of triply charged ions (as a third ion species) contributes to damping of the excited modes, leading to a reduction in the cross-field electron transport. The net instability-driven electron transport is shown to be a function not only of the azimuthal modes, such as the ECDI, but of the multiple ion species that dictate the development of additional plasma waves. It is found that trapping of the higher ion charge states within the plasma waves results in a broadening of the ion velocity distribution functions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Response of salt intrusion in a tidal estuary to regional climatic forcing

Abstract Salinity distribution in a large tidal estuary is subject to estuarine adjustment under the influences of multiple physical drivers such as freshwater pulses and sea level rise, and is crucial to upstream water quality, aquaculture, and ecosystem functions of the estuary. To better understand the estuarine salinity response to climate change, the unstructured-grid Finite Volume Community Ocean Model was implemented to simulate the salt intrusion in the Delaware Bay Estuary. The model was first validated by multiple observational data sets and subsequently applied in an idealized setting to examine the response of salt front to freshwater pulses in high flow conditions, followed by a long-term drought condition supported by a multi-decadal streamflow drought analysis in the estuary. The model results showed that after the freshwater pulses the salt front location moved further upstream with sea level rise. Under the simulated long-term drought condition, the adjustment timescale of salt intrusion varies nonlinearly with sea level rise. With a significant increase in sea level rise, the adjustment timescale starts to decrease. This shift suggests a transition into a different regime where the estuary becomes more stratified, as indicated by an increasing bulk Simpson number with rising sea levels.

54 ENVIRONMENTAL SCIENCES↗

New Developments and Capabilities Within WEC-Sim

WEC-Sim is an open-source software for simulating wave energy converters and has been actively developed and applied since its initial release in 2014 to simulate a wide variety of device archetypes. WEC-Sim is developed jointly by the National Renewable Energy Laboratory and Sandia National Laboratories within the MATLAB/SIMULINK environment. A general wave-to-wire model begins with a deployment site resource characterization, which is used to complete the hydrodynamic simulation of wave energy converters (WEC), with the power generation profile imported to a grid simulator to understand the influence on the local electrical network. While modeling the entire wave-to-wire is difficult and encompasses multiple time scales and physics, WEC-Sim is focused on the hydrodynamics simulation to predict, analyze, and optimize WEC dynamics and power performance. WEC-Sim simulations are performed in the time domain based on the radiation and diffraction method using hydrodynamics coefficients derived from boundary element method (BEM)-based frequency-domain potential flow solvers (e.g., WAMIT, NEMOH, Capytaine, or ANSYS-AQWA). With this level of modeling fidelity, WEC-Sim can handle floating body hydrodynamics, mechanical and electrical power generation methods, advanced control implementation, mooring systems, and other unique applications such as desalination. Additional WEC-Sim functionalities include pre-built Simulink blocks and MATLAB scripts that can simulate a wide range of floating systems and the corresponding auxiliary subsystems. The developers of WEC-Sim continue to release new versions of the software, at least annually, with the latest release in September 2022. These releases include bug fixes, updates to software documentation, as well as new features to expand WEC-Sim's capabilities to model a wide range of WEC concepts. This publication will highlight the new features added to WEC-Sim between versions 4.1.0 to 5.0.1, which spans a 2-year period from June 2020 to September 2022. New features described here include topics such as continuous integration checks, revised Morison Element and nonlinear hydro implementations, run directly from Simulink (required for hardware-in-the-loop execution), BEMIO updates to import Capytaine BEM hydrodynamics, addition of cable blocks, and new wave visualization features.

TIDAL AND WAVE POWER↗

Spectrally separable photon-pair generation in dispersion engineered thin-film lithium niobate

Existing nonlinear-optic implementations of pure, unfiltered heralded single-photon sources do not offer the scalability required for densely integrated quantum networks. Additionally, lithium niobate has hitherto been unsuitable for such use due to its material dispersion. We engineer the dispersion and the quasi-phasematching conditions of a waveguide in the rapidly emerging thin-film lithium niobate platform to generate spectrally separable photon pairs in the telecommunications band. Such photon pairs can be used as spectrally pure heralded single-photon sources in quantum networks. We estimate a heralded-state spectral purity of >94% based on joint spectral intensity measurements. Further, a joint spectral phase-sensitive measurement of the unheralded time-integrated second-order correlation function yields a heralded-state purity of (86 ± 5)%.

36 MATERIALS SCIENCE↗

Response Of Salt Intrusion In A Tidal Estuary To Regional Climatic Forcing (FVCOM Output for the baseline scenario)

Salinity distribution in a large tidal estuary is subject to estuarine adjustment under the influences of multiple physical drivers such as freshwater pulses and sea level rise, and is crucial to upstream water quality, aquaculture, and ecosystem functions of the estuary. To better understand the estuarine salinity response to climate change, the unstructured-grid Finite Volume Community Ocean Model was implemented to simulate the salt intrusion in the Delaware Bay Estuary. The model was first validated by multiple observational data sets and subsequently applied in an idealized setting to examine the response of salt front to freshwater pulses in high flow conditions, followed by a long-term drought condition supported by a multi-decadal streamflow drought analysis in the estuary. The model results showed that after the freshwater pulses the salt front location moved further upstream with sea level rise. Under the simulated long-term drought condition, the adjustment timescale of salt intrusion varies nonlinearly with sea level rise. With a significant increase in sea level rise, the adjustment timescale starts to decrease. This shift suggests a transition into a different regime where the estuary becomes more stratified, as indicated by an increasing bulk Simpson number with rising sea levels. These findings have been summarized into a journal manuscript. The data included in this information release request are FVCOM model output associated with the numerical simulations described in the journal manuscript.

Liu, Jinliang↗

Electro-Optic Modulation Using Metal-Free Perovskites

Electro-optic (EO) modulation is of interest to impart information onto an optical carrier. Inorganic crystals—most notably LiNbO 3 and BaTiO 3 —exhibit EO modulation and good stability, but are difficult to integrate with silicon photonic technology. Solution-processed organic EO materials are readily integrated but suffer from thermal degradation at the temperatures required in operating conditions for accelerated reliability studies. Hybrid organic–inorganic metal halide perovskites have the potential to overcome these limitations; however, these have so far relied on heavy metals such as lead and cadmium. Here, we report linear EO modulation using metal-free perovskites, which maintain the crystalline features of the inorganic EO materials and incorporate the flexible functionality of organic EO chromophores. We find that, by introducing a deficiency of cations, we reduce the symmetry in the perovskite crystal and produce thereby an increased EO response. The best-engineered perovskites reported herein showcase an EO coefficient of 14 pm V –1 at a modulation frequency of 80 kHz, an order of magnitude higher than in the nondefective materials. Furthermore, we observe split peaks in the X-ray diffraction and neutron diffraction patterns of the defective sample, indicating that the crystalline structure has been distorted and the symmetry reduced. Density functional theory (DFT) studies link this decreased symmetry to NH 4 + deficiencies. This demonstration of EO from metal-free perovskites highlights their potential in next-generation optical information transmission.

36 MATERIALS SCIENCE↗

Structure and Negative Thermal Expansion in Zr 0.3 Sc 1.7 Mo 2.7 V 0.3 O 12

A 2 M 3 O 12 -based materials have received considerable attention owing to their wide range of negative thermal expansion (NTE) and chemical flexibility toward novel materials design. However, the structure and NTE mechanism remain challenging. In this paper, Zr 4+ and V 5+ are used as a unit to compensatorily replace Sc 3+ and Mo 6+ in Sc 2 Mo 3 O 12 to tune its thermal expansion. Its crystal structure, phase transition, NTE property, and corresponding mechanisms are studied by high-resolution synchrotron X-ray diffraction, powder X-ray diffraction, ultralow-frequency Raman spectroscopy, and density functional theory calculations. The results show that Zr 0.3 Sc 1.7 Mo 2.7 V 0.3 O 12 adopts an orthorhombic (Pbcn) structure at room temperature, with V atoms occupying the position of Mo1 atoms and Zr atoms occupying the position of Sc atoms, and transforms to monoclinic (P2 1 /a) structure at similar to ~133 K (45 K lower than that of Sc 2 Mo 3 O 12 ). It exhibits excellent NTE in a broader range. Most of the phonon modes below 350 cm -1 have negative Grüneisen parameters, of which the lowest and next-lowest frequency (38.5 and 45.8 cm -1 ) optical phonon modes arising from the translational vibrations of the Sc/Zr and Mo/V atoms in the plane of the nonlinear linkage Sc/Zr-O-Mo/V have the largest and next-largest negative Grüneisen parameters and positive total anharmonicity, and contribute most to the NTE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inverse design of cellular structures with the targeted nonlinear mechanical response

Advanced additive manufacturing capabilities have enabled a transformational ability to create sophisticated cellular structures using diverse materials. By altering the topology of the unit cell, the mechanical behavior, such as the stress-strain response during compression, can be modulated. Nevertheless, identifying a printable topology within an enormous design space that would precisely deliver the targeted nonlinear material response is challenging. We propose a data-driven generative framework based on a conditional variational autoencoder (cVAE) architecture that can inverse design the cellular structure based on the intended nonlinear stress-strain response. Trained on a dataset of structure-property pairs, the cVAE learns a compact and expressive latent space that enables efficient mapping from targets to feasible geometries. Two inference modes are explored: (1) decoder-only generation, which enables the exploration of diverse designs conditioned solely on the desired mechanical response, and (2) encoder-decoder generation, which further allows for the incorporation of desired topologies, ensuring the generated structure conforms to both mechanical properties and to desired-topology constraints. The results demonstrate that the model can generate structurally plausible and mechanically accurate designs, with the predicted stress-strain curves closely matching the targets. Even under joint conditioning, the model effectively balances geometric fidelity and functional performance.

36 MATERIALS SCIENCE↗

Scaling up the transcorrelated density matrix renormalization group

Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their application to larger systems has been hampered by the computational cost. We develop improved techniques for the transcorrelated density-matrix renormalization group (DMRG), in which the ground state of the transcorrelated Hamiltonian is represented as a matrix product state (MPS), and demonstrate large-scale calculations of the ground-state energy of the two-dimensional Fermi-Hubbard model. Our developments stem from three technical inventions: (i) constructing matrix product operators (MPOs) of transcorrelated Hamiltonians with low bond dimension and high sparsity, (ii) exploiting the entanglement structure of the ground states to increase the accuracy of the MPS representation, and (iii) optimizing the nonlinear parameter of the Gutzwiller correlator to mitigate the nonvariational nature of the transcorrelated method. Here, we examine systems of size up to 12×12 lattice sites, four times larger than previous transcorrelated DMRG studies, and demonstrate that transcorrelated DMRG yields significant improvements over standard nontranscorrelated DMRG for equivalent computational effort. Transcorrelated DMRG reduces the error of the ground-state energy by 2.4×–14×, with the smallest improvement seen for a small system at half filling and the largest improvement in a dilute closed-shell system.

Density matrix renormalization group↗

Kinetic Modeling and Experimental Studies of Capacitively Coupled Macro- and Microplasmas at Microwave Frequencies

The effect of driving frequency in the range of 13.56 MHz to 73 MHz on electron energy distribution and electron heating modes in a 50 mTorr capacitively coupled argon plasma discharge is studied using 1D-3V particle-in-cell simulations. Calculated electron energy probability functions exhibit three distinct temperatures for low-, mid-, and high-energy electrons at all the studied driving frequencies. When compared to published experimental data, the calculated probability functions show a reasonable agreement for the energy range resolved in the measurements (about 2 eV to 10 eV). Discrepancies due to limitations in experimental energy resolution outside this range lead to differences between computational and experimental values of the electron number density determined from the distribution functions, and the predicted effective electron temperature is within 25 % of experimental values. The impedance of the discharge is interpreted in terms of a homogeneous equivalent circuit model and the driving frequency dependence of the inferred combined sheath thickness is found to obey a known, theoretically-derived, power law. The average power transferred from the field to the electrons (electron heating) is computed, and a region of negative heating near the sheath edge, particularly at higher driving frequencies, is identified. Analysis of the electron momentum equation shows that electron inertia, which on temporal averaging would be zero in a linear regime, is responsible for negative values of power deposition near the sheath edge at high driving frequencies due to the highly nonlinear behavior of the discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A least-squares finite element method based on the Helmholtz decomposition for hyperbolic balance laws

In this paper, a least-squares finite element method for scalar nonlinear hyperbolic balance laws is proposed and studied. The approach is based on a formulation that utilizes an appropriate Helmholtz decomposition of the flux vector and is related to the standard notion of a weak solution. This relationship, together with a corresponding connection to negative-norm least-squares, is described in detail. As a consequence, an important numerical conservation theorem is obtained, similar to the famous Lax–Wendroff theorem. The numerical conservation properties of the method in this paper do not fall precisely in the framework introduced by Lax and Wendroff, but they are similar in spirit as they guarantee that when L 2 convergence holds, the resulting approximations approach a weak solution to the hyperbolic problem. The least-squares functional is continuous and coercive in an H -1 -type norm, but not L 2 -coercive. Nevertheless, the L 2 convergence properties of the method are discussed. Convergence can be obtained either by an explicit regularization of the functional, that provides control of the L 2 norm, or by properly choosing the finite element spaces, providing implicit control of the L 2 norm. Numerical results for the inviscid Burgers equation with discontinuous source terms are shown, demonstrating the L 2 convergence of the obtained approximations to the physically admissible solution. The numerical method utilizes a least-squares functional, minimized on finite element spaces, and a Gauss–Newton technique with nested iteration. Finally, we believe that the linear systems encountered with this formulation are amenable to multigrid techniques and combining the method with adaptive mesh refinement would make this approach an efficient tool for solving balance laws (this is the focus of a future study).

97 MATHEMATICS AND COMPUTING↗

Physical, numerical, and computational challenges of modeling neutrino transport in core-collapse supernovae

The proposal that core collapse supernovae are neutrino driven is still the subject of active investigation more than 50 years after the seminal paper by Colgate and White. The modern version of this paradigm, which we owe to Wilson, proposes that the supernova shock wave is powered by neutrino heating, mediated by the absorption of electron-flavor neutrinos and antineutrinos emanating from the proto-neutron star surface, or neutrinosphere. Neutrino weak interactions with the stellar core fluid, the theory of which is still evolving, are flavor and energy dependent. The associated neutrino mean free paths extend over many orders of magnitude and are never always small relative to the stellar core radius. Thus, neutrinos are never always fluid like. Instead, a kinetic description of them in terms of distribution functions that determine the number density of neutrinos in the six-dimensional phase space of position, direction, and energy, for both neutrinos and antineutrinos of each flavor, or in terms of angular moments of these neutrino distributions that instead provide neutrino number densities in the four-dimensional phase-space subspace of position and energy, is needed. In turn, the computational challenge is twofold: (i) to map the kinetic equations governing the evolution of these distributions or moments onto discrete representations that are stable, accurate, and, perhaps most important, respect physical laws such as conservation of lepton number and energy and the Fermi–Dirac nature of neutrinos and (ii) to develop efficient, supercomputer-architecture-aware solution methods for the resultant nonlinear algebraic equations. In this review, we present the current state of the art in attempts to meet this challenge.

79 ASTRONOMY AND ASTROPHYSICS↗

Characterization and Optimization of Skipper CCDs for the SOAR Integral Field Spectrograph

We present results from the characterization and optimization of Skipper charge-coupled devices (CCDs) for use in a focal plane prototype for the Southern Astrophysical Research Integral Field Spectrograph (SIFS). We tested eight Skipper CCDs and selected six for SIFS based on performance results. The Skipper CCDs are 6k × 1k, 15 μm pixels, thick, fully depleted, p-channel devices that have been thinned to ~250 μm, backside processed, and treated with an anti-reflective coating. We demonstrate a single-sample readout noise of <4.3 e - rms pixel -1 in all amplifiers. We optimize the readout sequence timing to achieve a readout noise of 0.5 e - rms pixel -1 after 74 non-destructive measurements, which can be accomplished in a region covering 5% of the detector area in a readout time of <4 minutes. We demonstrate single-photon-counting in all 24 amplifiers (four amplifiers per detector) with a readnoise of σ N ~ 0.18 e - rms pixel -1 after N samp = 400 samples, and we constrain the degree of nonlinearity to be ≲1% at low signal levels (0 e - to 50 e - ). Clock-induced charge (CIC) remains an important issue when the Skipper CCD is configured to provide a large full-well capacity. We achieve a CIC rate of <1.45 × 10 -3 e - pixel -1 frame -1 for a full-well capacity of ~900 e - , which increases to a CIC rate of ~3 e - pixel -1 frame -1 for full-well capacities ~40,000-65,000 e - . We also perform conventional CCD characterization measurements such as charge transfer inefficiency (3.44 × 10 -7 on average), dark current (~2 × 10 -4 e - pixel -1 s -1 ), photon transfer curves, cosmetic defects (<0.45% “bad” pixels), and charge diffusion (point-spread function < 7.5 μm) to verify that these properties are consistent with expectations from conventional p-channel CCDs used for astronomy. Furthermore, we provide the first measurements of the brighter-fatter effect and absolute quantum efficiency (≳80% between 450 and 980 nm; ≳90% between 600 and 900 nm) using Skipper CCDs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗