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DOE OSTI2024

Amplitudes, supersymmetric black hole scattering at $\mathcal{O}\left({G}^5\right)$, and loop integration

We compute the potential-graviton contribution to the scattering amplitude, the radial action, and the scattering angle of two extremal black holes in $\mathcal{N}$ = 8 supergravity at the fifth post-Minkowskian order and to next-to-leading order in a large mass expansion (first self-force order). Properties of classical unitarity cuts allow us to focus on the integration-by-parts reduction of planar integrals, while nonplanar integrals at this order are obtained from the planar ones by straightforward manipulations. We present the solution to the differential equations for all master integrals necessary to evaluate the classical scattering amplitudes of massive scalar particles at this order in all gravitational theories, in particular in $\mathcal{N}$ = 8 supergravity, and in general relativity. Despite the appearance of higher-weight generalized polylogarithms and elliptic functions in the solution to the differential equation for master integrals, the final supergravity answer is remarkably simple and contains only (harmonic) polylogarithmic functions up to weight 2. The systematic analysis of elliptic integrals discussed here, as well as the particular organization of boundary integrals in $\mathcal{N}$ = 8 observables are independent of supersymmetry and may have wider applications, including to aspects of collider physics.

Black Holes↗

DOE OSTI2025

Subharmonic Shapiro steps in depinning dynamics of a two-dimensional solid dusty plasma modulated by one-dimensional nonlinear deformed periodic substrates

Langevin dynamical simulations are performed to investigate the depinning dynamics of a two-dimensional (2D) solid dusty plasma, which is modulated by one-dimensional (1D) nonlinear deformed periodic substrates, and also driven by the combination of the DC and AC forces. As the DC driving force increases gradually, pronounced subharmonic and harmonic Shapiro steps are discovered under the combined modulation of the deformed substrate and the external AC drive. Here, these observed subharmonic and harmonic Shapiro steps are attributed to the dynamic mode locking. The data analysis results indicate that the nonlinear deformed substrate strongly influences these subharmonic Shapiro steps, which can be accurately diagnosed using the fraction of sixfold coordinated particles. Furthermore, the diagnostic of the kinetic temperature clearly indicates the difference between harmonic and subharmonic Shapiro steps, i.e., the particle motion is slightly less synchronized at subharmonic Shapiro steps, caused by the unstable locations of the deformed substrate.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Carbon Conversion Technologies - NETL Techno-Economic Analysis Guidelines

This presentation was delivered as part of the Global CO2 Initiative and NETL sponsored workshop, 2022 CCU TEA and LCA Guidance - A Harmonized Approach. The presentation highlights the intent and content of forthcoming NETL guidance documents and toolsets on conducting techno-economic analysis on carbon conversion technologies. Specifically discussed are the "Performing a TEA for Carbon Conversion Technologies" guidance document, the "Cost Scaling Methodology Specific to Carbon Conversion Technologies," and brief highlights of upcoming work products.

Henry, Samuel↗

DOE OSTI2022

Multiview Incomplete Knowledge Graph Integration with application to cross-institutional EHR data harmonization

Objective: The growing availability of electronic health records (EHR) data opens opportunities for integrative analysis of multi-institutional EHR to produce generalizable knowledge. A key barrier to such integrative analyses is the lack of semantic interoperability across different institutions due to coding differences. We propose a Multiview Incomplete Knowledge Graph Integration (MIKGI) algorithm to integrate information from multiple sources with partially overlapping EHR concept codes to enable translations between healthcare systems. Methods: The MIKGI algorithm combines knowledge graph information from (i) embeddings trained from the co-occurrence patterns of medical codes within each EHR system and (ii) semantic embeddings of the textual strings of all medical codes obtained from the Self-Aligning Pretrained BERT (SAPBERT) algorithm. Due to the heterogeneity in the coding across healthcare systems, each EHR source provides partial coverage of the available codes. MIKGI synthesizes the incomplete knowledge graphs derived from these multi-source embeddings by minimizing a spherical loss function that combines the pairwise directional similarities of embeddings computed from all available sources. MIKGI outputs harmonized semantic embedding vectors for all EHR codes, which improves the quality of the embeddings and enables direct assessment of both similarity and relatedness between any pair of codes from multiple healthcare systems. Results: With EHR co-occurrence data from Veteran Affairs (VA) healthcare and Mass General Brigham (MGB), MIKGI algorithm produces high quality embeddings for a variety of downstream tasks including detecting known similar or related entity pairs and mapping VA local codes to the relevant EHR codes used at MGB. Based on the cosine similarity of the MIKGI trained embeddings, the AUC was 0.918 for detecting similar entity pairs and 0.809 for detecting related pairs. For cross-institutional medical code mapping, the top 1 and top 5 accuracy were 91.0% and 97.5% when mapping medication codes at VA to RxNorm medication codes at MGB; 59.1% and 75.8% when mapping VA local laboratory codes to LOINC hierarchy. When trained with 500 labels, the lab code mapping attained top 1 and 5 accuracy at 77.7% and 87.9%. MIKGI also attained best performance in selecting VA local lab codes for desired laboratory tests and COVID-19 related features for COVID EHR studies. Compared to existing methods, MIKGI attained the most robust performance with accuracy the highest or near the highest across all tasks. Conclusions: The proposed MIKGI algorithm can effectively integrate incomplete summary data from biomedical text and EHR data to generate harmonized embeddings for EHR codes for knowledge graph modeling and cross-institutional translation of EHR codes.

Zhou, Doudou↗

DOE OSTI2022

Nonlinear harmonics coupled by parallel wave propagations in a time-dependent plasma flow

In a time-dependent flow, nonlinear harmonics can be excited by coupling between linear waves and flow-induced harmonic waves. Examining the dispersion relations and selection rules for the coupling, we investigate nonlinearly coupled harmonics for waves propagating along the magnetic field line in a magnetized plasma, as well as waves in an unmagnetized plasma. The coupled harmonics in a plasma flow are described by analytic dispersion relations and selection rules. This nonlinear coupling is corroborated by the particle-in-cell simulation. Here, the coupled-harmonics model describes a mechanism for the excitation of nonlinear harmonics from linear waves in a time-dependent flow. The spectral analysis of the dispersion relation provides a useful way to evaluate the spatiotemporal behavior of a plasma flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Do ambient shear and thermal stratification impact wind turbine tip-vortex breakdown?

Modern wind turbines experience uneven inflow conditions across the rotor, due to the ambient flow’s shear and thermal stratification. Such conditions alter the shape and length of turbine wakes and thus impact the loads and power generation of downstream turbines. To this end, understanding the spatial evolution of the individual wakes under different atmospheric conditions is key to controlling and optimising turbine arrays. With this numerical study we aim to obtain a better understanding of the fundamental physics governing the near-wake dynamics of wind turbines under shear and thermal stability, by examining their tip-vortex breakup mechanisms. Our approach considers scale-resolving simulations of a single turbine wake under a linear shear profile as well as the application of harmonic tip perturbations to trigger flow instabilities. For the subsequent analysis we use the proper orthogonal decomposition (POD) method to extract coherent structures from the flow, and we also calculate mean kinetic energy fluxes to quantify each coherent structure’s contribution to wake recovery. The wake’s helical spiral is found to hinder wake recovery for all studied ambient flow conditions, whereas the mutual inductance instability has positive MKE flux leading to an enhanced wake recovery. Finally, the ambient shear has the largest impact on the local MKE flux with respect to downstream location by changing the shape of the curve and location of extrema, whereas thermal stratification has only a minimal impact on the magnitude of the near-wake local MKE flux distribution.

17 WIND ENERGY↗

DOE OSTI2021

A Novel Three Phase Oak Ridge DC / AC Converter for Wireless Grid Tied Applications

In this study, a novel three phase oak ridge dc to ac converter is introduced for wireless mobility energy storage (WMES) applications to support the grid demand during peak times. The proposed topology can be used in a bi-directional operation between ac grid and dc terminals of energy storage by accomplishing unity power factor. Inherent merit of the technology can directly merge dc input to the high frequency and 60 Hz grid frequency by superimposing through the wireless coils. Theoretical and simulation results are validated by the simulation analysis for 20 kW output power. The functionality of the proposed three phase system is established by using 6 inches air gap between the couplers with the input of 675 V DC and output of 277 V AC, RMS . The system overall design analysis is demonstrated for simulation analysis and simulation results are presented achieving 3% current total harmonic distortion (THD) and 0.99 power factor (PF) at full load 20 kW wireless power transfer.

Asa, Erdem↗

DOE OSTI2020

TOI-1235 b: A Keystone Super-Earth for Testing Radius Valley Emergence Models around Early M Dwarfs

Small planets on close-in orbits tend to exhibit envelope mass fractions of either effectively zero or up to a few percent depending on their size and orbital period. Models of thermally driven atmospheric mass loss and of terrestrial planet formation in a gas-poor environment make distinct predictions regarding the location of this rocky/nonrocky transition in period–radius space. Here we present the confirmation of TOI-1235 b (P = 3.44 days, r{sub p}=1.738{sub −0.076}{sup +0.087} R{sub ⊕}), a planet whose size and period are intermediate between the competing model predictions, thus making the system an important test case for emergence models of the rocky/nonrocky transition around early M dwarfs (R {sub s} = 0.630 ± 0.015 R{sub ⊙}, M {sub s} = 0.640 ± 0.016 M{sub ⊙}). We confirm the TESS planet discovery using reconnaissance spectroscopy, ground-based photometry, high-resolution imaging, and a set of 38 precise radial velocities (RVs) from HARPS-N and HIRES. We measure a planet mass of 6.91{sub −0.85}{sup +0.75} M{sub ⊕}, which implies an iron core mass fraction of 20{sub −12}{sup +15}% in the absence of a gaseous envelope. The bulk composition of TOI-1235 b is therefore consistent with being Earth-like, and we constrain an H/He envelope mass fraction to be <0.5% at 90% confidence. Our results are consistent with model predictions from thermally driven atmospheric mass loss but not with gas-poor formation, suggesting that the former class of processes remains efficient at sculpting close-in planets around early M dwarfs. Our RV analysis also reveals a strong periodicity close to the first harmonic of the photometrically determined stellar rotation period that we treat as stellar activity, despite other lines of evidence favoring a planetary origin (P=21.8{sub −0.8}{sup +0.9} days, m{sub p}sin i=13.0{sub −5.3}{sup +3.8} M{sub ⊕}) that cannot be firmly ruled out by our data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Equity implications of net-zero emissions: A multi-model analysis of energy expenditures across income classes under economy-wide deep decarbonization policies

With companies, states, and countries targeting net-zero emissions around midcentury, there are questions about how these targets alter household welfare and finances, including distributional effects across income groups. This paper examines the distributional dimensions of technology transitions and net-zero policies with a focus on welfare impacts across household incomes. The analysis uses a model intercomparison with a range of energy-economy models using harmonized policy scenarios reaching economy-wide, net-zero CO 2 emissions across the United States in 2050. Here we employ a novel linking approach that connects output from detailed energy system models with survey microdata on energy expenditures across income classes to provide distributional analysis of net-zero policies. Although there are differences in model structure and input assumptions, we find broad agreement in qualitative trends in policy incidence and energy burdens across income groups. Models generally agree that direct energy expenditures for many households will likely decline over time with reference and net-zero policies. However, there is variation in the extent of changes relative to current levels, energy burdens relative to reference levels, and electricity expenditures. Policy design, primarily how climate policy revenues are used, has first-order impacts on distributional outcomes. Net-zero policy costs, in both absolute and relative terms, are unevenly distributed across households, and relative increases in energy expenditures are higher for lowest-income households. However, we also find that recycled revenues from climate policies have countervailing effects when rebated on a per-capita basis, offsetting higher energy burdens and potentially even leading to net progressive outcomes. Model results also show carbon Laffer curves, where revenues from net-zero policies increase but then decline with higher stringencies, which can diminish the progressive effects of climate policies. We also illustrate how using annual income deciles for distributional analysis instead of expenditure deciles can overstate the progressivity of emissions policies by overweighting revenue impacts on the lowest-income deciles.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Nonlinear van der Waals Metasurfaces with Resonantly Enhanced Light Generation

Efficient nonlinear wave mixing is of paramount importance for a wide range of applications. However, weak optical nonlinearities pose significant challenges for accessing nonlinear light–matter interaction in compact systems. Here, we experimentally study second harmonic generation in deeply subwavelength 3R-MoS 2 metasurfaces (<λ/13 thick). Our measurements, supported by theoretical analysis, reveal a complex interplay and coupling between geometric resonances, optical extinction, and exciton-driven strong nonlinear susceptibility dispersion. We further demonstrate >150-fold enhancement in second harmonic signal at 740 nm mediated by the A exciton resonance. Additionally, our theoretical studies predict an enhancement of more than 10 6 in second harmonic generation in <100 nm thick structures exhibiting bound states in the continuum resonance. These findings provide insight into accessing and harnessing the unprecedented 3R-MoS 2 nonlinearities at a subwavelength scale, paving the way to ultracompact nonlinear photonic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

BaCu 2 SiS 4 : A New Member of the A II B I 2 M IV Q 4 Chalcogenide Family with a Chiral Crystal Structure

Abstract Noncentrosymmetric ternary and quaternary chalcogenides are studied as promising nonlinear optical (NLO) materials in the mid‐infrared region. Here, we report the synthesis of a new material BaCu 2 SiS 4 in the A II B I 2 M IV Q 4 family ( A =divalent metal; B =monovalent metal; M =tetrel, Q =chalcogen), and discuss its crystal structure, thermal stability, optical behavior, and electronic structure. BaCu 2 SiS 4 crystallizes in the noncentrosymmetric chiral space group P 3 2 21 with lattice parameters a =6.1440(3) Å, c =15.3542(8) Å, V =501.95(6) Å 3 , Z =3. The structure features helical channels formed by corner‐sharing [CuS 4 ] and [SiS 4 ] tetrahedral units. Synthesis was carried out in a molten salt flux, as opposed to a traditional solid‐state route from elements, to minimize the formation of a competing ternary phase, Ba 2 SiS 4 . BaCu 2 SiS 4 is a semiconductor with an experimentally‐determined direct bandgap of ~2.2 eV. The material exhibits second harmonic generation (SHG) activity, confirming the noncentrosymmetric nature of the structure. Analysis of reported A II B I 2 M IV Q 4 crystal structures pointed out a correlation among potential structure types and the radii of the constituent elements. Total energy calculations were carried out to explore the relative stability of several reported crystal structures in this family of compounds.

Sarkar, Arka↗

DOE OSTI2022

Experimental realization of linearly polarized x-ray detected ferromagnetic resonance

We present the first theoretical and experimental evidence of time-resolved dynamic x-ray magnetic linear dichroism (XMLD) measurements of GHz magnetic precessions driven by ferromagnetic resonance in both metallic and insulating thin films. Our findings show a dynamic XMLD in both ferromagnetic Ni 80 Fe 20 and ferrimagnetic Ni 0.65 Zn 0.35 Al 0.8 Fe 1.2 O 4 for different measurement geometries and linear polarizations. A detailed analysis of the observed signals reveals the importance of separating different harmonic components in the dynamic signal in order to identify the XMLD response without the influence of competing contributions. In particular, RF magnetic resonance elicits a large dynamic XMLD response at the fundamental frequency under experimental geometries with oblique x-ray polarization. The geometric range and experimental sensitivity can be improved by isolating the 2ω Fourier component of the dynamic response. These results illustrate the potential of dynamic XMLD and represent a milestone accomplishment toward the study of GHz spin dynamics in systems beyond ferromagnetic order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

The shared socio-economic pathway (SSP) greenhouse gas concentrations and their extensions to 2500

Anthropogenic increases in atmospheric greenhouse gas concentrations are the main driver of current and future climate change. The integrated assessment community has quantified anthropogenic emissions for the shared socio-economic pathway (SSP) scenarios, each of which represents a different future socio-economic projection and political environment. Here, we provide the greenhouse gas concentrations for these SSP scenarios using the reduced-complexity climate–carbon-cycle model MAGICC7.0. We extend historical, observationally based concentration data with SSP concentration projections from 2015 to 2500 for 43 greenhouse gases with monthly and latitudinal resolution. CO 2 concentrations by 2100 range from 393 to 1135 ppm for the lowest (SSP1-1.9) and highest (SSP5-8.5) emission scenarios, respectively. We also provide the concentration extensions beyond 2100 based on assumptions regarding the trajectories of fossil fuels and land use change emissions, net negative emissions, and the fraction of non-CO 2 emissions. By 2150, CO 2 concentrations in the lowest emission scenario are approximately 350 ppm and approximately plateau at that level until 2500, whereas the highest fossil-fuel-driven scenario projects CO 2 concentrations of 1737 ppm and reaches concentrations beyond 2000 ppm by 2250. We estimate that the share of CO 2 in the total radiative forcing contribution of all considered 43 long-lived greenhouse gases increases from 66% for the present day to roughly 68% to 85% by the time of maximum forcing in the 21st century. For this estimation, we updated simple radiative forcing parameterizations that reflect the Oslo Line-By-Line model results. In comparison to the representative concentration pathways (RCPs), the five main SSPs (SSP1-1.9, SSP1-2.6, SSP2-4.5, SSP3-7.0, and SSP5-8.5) are more evenly spaced and extend to lower 2100 radiative forcing and temperatures. Performing two pairs of six-member historical ensembles with CESM1.2.2, we estimate the effect on surface air temperatures of applying latitudinally and seasonally resolved GHG concentrations. We find that the ensemble differences in the March–April–May (MAM) season provide a regional warming in higher northern latitudes of up to 0.4 K over the historical period, latitudinally averaged of about 0.1 K, which we estimate to be comparable to the upper bound (~5 % level) of natural variability. In comparison to the comparatively straight line of the last 2000 years, the greenhouse gas concentrations since the onset of the industrial period and this studies' projections over the next 100 to 500 years unequivocally depict a “hockey-stick” upwards shape. The SSP concentration time series derived in this study provide a harmonized set of input assumptions for long-term climate science analysis; they also provide an indication of the wide set of futures that societal developments and policy implementations can lead to – ranging from multiple degrees of future warming on the one side to approximately 1.5°C warming on the other.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Life-cycle analysis of greenhouse gas emissions from hydrogen delivery: A cost-guided analysis

The cost of hydrogen delivery for transportation accounts for most of the current H 2 selling price; delivery also requires substantial amounts of energy. In this work, we developed harmonized techno-economic and life-cycle emissions models of current and future H 2 production and delivery pathways. Our techno-economic analysis of dispensed H 2 costs guided our selection of pathways for the life-cycle analysis. In this paper, we present the results of market expansion scenarios using existing capabilities (for example, those that use H 2 from steam methane reforming, chlor-alkali, and natural gas liquid cracker plants), as well as results for future electrolysis plants that use nuclear, solar, and hydroelectric power. Reductions in greenhouse gas emissions for fuel cell electric vehicles compared to conventional gasoline pathways vary from 40% reduction for fossil-derived H 2 to 20-fold for clean H 2 . Supplemental tables with greenhouse gas emissions data for each step in the H 2 pathways enable readers to evaluate additional scenarios.

08 HYDROGEN↗

DOE OSTI2023

A Modeling Toolkit for Comparing AC and DC Electrical Distribution Efficiency in Buildings

Recently, there has been considerable research interest in the potential for DC distribution systems in buildings instead of the traditional AC distribution systems. Due to the need for performing power conversions between DC and AC electricity, DC distribution may provide electrical efficiency advantages in some systems. To support comparative evaluations of AC-only, DC-only, and hybrid AC/DC distribution systems in buildings, a new modeling toolkit called the Building Electrical Efficiency Analysis Model (BEEAM) was developed and is described in this paper. To account for harmonics in currents or voltages arising from nonlinear devices, the toolkit implements harmonic power flow, along with nonlinear device behavioral descriptions derived from empirical measurements. This paper describes the framework, network equations, device representations, and an implementation of the toolkit in an open source software package, including a component library and graphical interface for creating circuits. Simulations of electrical behavior and device and system efficiencies using the toolkit are compared with experimental measurements of a small office environment in a variety of operating and load configurations. A detailed analysis of uncertainty estimation is also provided. Key findings were that a comparison of predicted versus measured efficiencies and power losses in the validation testbed using the initial toolkit implementation predicted device- and system-level efficiencies with reasonably good accuracy under both balanced and unbalanced AC scenarios. An uncertainty analysis also revealed that the maximum estimated error for system efficiency across all scenarios was 3%, and measured and modeled system efficiency agreed within the experimental uncertainty in approximately half of the scenarios. Based on the correspondence between simulation and measurement, the toolkit is proposed by the authors as a potentially useful tool for comparing efficiency in AC, DC, and hybrid AC/DC distribution systems in buildings.

DC distribution↗

DOE OSTI2022

Harmonic Generation and Inverse Cascade in the z-Pinch Driven, Preseeded Multimode, Magneto-Rayleigh-Taylor Instability

We report the magneto-Rayleigh-Taylor instability (MRTI) plays an essential role in astrophysical systems and in magneto-inertial fusion, where it is known to be an important degradation mechanism of confinement and target performance. In this Letter, we show for the first time experimental evidence of mode mixing and the onset of an inverse-cascade process resulting from the nonlinear coupling of two discrete preseeded axial modes (400- and 550 - μm wavelengths) on an Al liner that is magnetically imploded using the 20-MA, 100-ns rise-time Z Machine at Sandia National Laboratories. Four radiographs captured the temporal evolution of the MRTI. We introduce a novel unfold technique to analyze the experimental radiographs and compare the results to simulations and to a weakly nonlinear model. We find good quantitative agreement with simulations using the radiation magnetohydrodynamics code hydra. Spectral analysis of the MRTI time evolution obtained from the simulations shows evidence of harmonic generation, mode coupling, and the onset of an inverse-cascade process. The experiments provide a benchmark for future work on the MRTI and motivate the development of new analytical theories to better understand this instability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Large reductions in Permian Basin methane intensity shown in multi-year comparison of aerially-visible methane emissions

Spanning the US states of Texas and New Mexico, the Permian Basin has been a hotspot of methane emissions from oil and natural gas activity 1–4, although studies disagree over the magnitude of these emissions. The most comprehensive measurement campaigns published were conducted in 2019 1–5 .There have been large changes in the energy industry since then, including in the prices of oil and gas, both state and federal regulatory environments, investor and activist pressure over methane emissions, and the adoption of new technologies and policies by energy operators. Understanding how any or all of these might influence methane emissions is important for policy makers, oil and gas operators, and other stakeholders. We characterize the time evolution of Permian Basin methane emissions using a series of comprehensive aerial surveys conducted every year from 2020-2023 and compare them to the 2019 results cited above. To maintain comparability, all the data sets are from surveys using Insight M point source methane sensing technology. The scope of these surveys expanded over time: from 33-46% of wells, oil production, and gas production in 2020 to 60-65% in 2021, to 84% of wells and over 90% of both oil and gas production in 2023. These surveys by Insight M also include hundreds of gas processing plants and compressor stations as well as 1000s of km of gathering and transmission pipelines. Considering only the aerially detected portion of emissions (typically the majority of the total in such surveys 4), we find reductions of more than 70% in methane emissions intensity compared to the 2019 New Mexico-only Insight M survey, with variation depending on the year 3,4. Notably, although sources below 100 kg/hr contributed less than 10% of aerially measured emissions the 2019 New Mexico survey 3, these smaller sources constitute a larger proportion of total aerially measured emissions (although not the majority) in 2020-2023. Production facilities and gathering pipelines are responsible for the larges shares of total emissions, followed by compressor stations and gas processing plants. Permian methane emissions were also measured in a comprehensive 2019 Permian-wide survey by the Carbon Mapper team 2. That analysis led to a lower total emissions estimate at the time 4. These new Insight M-based emission rates are still roughly 30-70% lower than the aerially measured portion of the 2019 Carbon Mapper-based estimates 4. Further work is needed to harmonize these surveys in space and time to create the most intercomparable numbers possible 5. Additional analysis is needed to compare our findings to the more spatially constrained 2020, 2021, and 2023 Carbon Mapper surveys in the Permian 4,6. The evidence is strong from these two survey teams that emissions intensity has declined significantly since 2019. Reasons for this trend are currently unclear but point to possible success of emissions control programs. Future work investigating frequency, source, and operator-specific intensities could provide insights into the causes of this promising trend.

methane, oil and gas, data science, remote sensing↗

DOE OSTI2026

Modeling the contributions to acoustic nonlinearity from complex dislocation networks using 3D dislocation dynamics

Nonlinear ultrasonic parameters are highly sensitive to microstructural features that affect macroscale material behavior, providing a nondestructive means to characterize their evolution. Although dislocations are known to be a strong source of acoustic nonlinearity, establishing quantitative links between the acoustic nonlinearity parameter (β), measured via Second Harmonic Generation, and dislocation morphology—such as dislocation length and density—remains an open challenge. This work advances the numerical modeling of dislocation–β relationships using 3D dislocation dynamics (DD) simulations in two approaches: a “static” method computing strain and stress fields from dislocation configurations in the absence of external loading, and a “quasi-static” method to estimate β from the curvature of dislocation lines under applied load. First, the static method is combined with finite element analysis to investigate a recent assertion that heterogeneous initial strain fields can induce higher harmonic generation in a linear elastic medium; the present results do not corroborate this outcome. Then, the quasi-static method is applied to multiple-dislocation scenarios through parametric studies, revealing behaviors not predicted by analytical models, such as the competing interactions of edge and screw dislocations and the significant influence of applied stress on β. Finally, the simulations are used to model SHG experimental results and validate the hypothesis that β can decrease during plastic deformation, despite increasing dislocation density. As the DD code used here is open-source, it provides a practical platform for future investigation into microstructure–β relationships important to the interpretation of SHG results.

Materials science↗