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DOE OSTI2021

Inozemtsev system as Seiberg-Witten integrable system

In this work we establish that the Inozemtsev system is the Seiberg-Witten integrable system encoding the Coulomb branch physics of 4d $ \mathcal{N} $ = 2 USp(2 N ) gauge theory with four fundamental and (for N ≥ 2) one antisymmetric tensor hypermultiplets. We describe the transformation from the spectral curves and canonical one-forms of the Inozemtsev system in the N = 1 and N = 2 cases to the Seiberg-Witten curves and differentials explicitly, along with the explicit matching of the modulus of the elliptic curve of spectral parameters to the gauge coupling of the field theory, and of the couplings of the Inozemtsev system to the field theory mass parameters. This result is a particular instance of a more general correspondence between crystallographic elliptic Calogero-Moser systems with Seiberg-Witten integrable systems, which will be explored in future work.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

An apologia for islands

Entanglement islands have played a key role in the recent derivation of the Page curve and other progress on the black hole information problem. Arising from the inclusion of connected wormhole saddles in a gravitational replica trick, islands signal that degrees of freedom in the black hole interior are not microscopically independent of the exterior Hawking radiation. Islands were originally discovered in the context of AdS/CFT coupled to an external, nongravitating reservoir, where the coupling gives graviton excitations an anomalous boundary scaling dimension (or “mass”). It has been claimed in the literature that this mass is crucial for the existence of islands and even the Page curve itself. In this paper, however, we explain how entanglement islands can also appear in setups with massless gravitons and no external reservoir, giving a number of examples including the entanglement wedges of boundary CFT regions, of radiation at null infinity in asymptotically flat spacetimes, and of radiation inside a semiclassical but gravitating spacetime. In each case, the Page curve is physically observable and can be determined with sufficiently careful experiments on many copies of the black hole. We give general arguments for the existence of gauge-invariant operators in gravity which are compactly supported to all orders in perturbation theory (whenever no isometries of the background spacetime exist) and refine a recently-proposed explicit construction of such operators. When applied to islands, these results — together with entanglement wedge reconstruction — guarantee that semiclassical operators in the island can be approximated by nonperturbative operators on the Hawking radiation.

AdS-CFT Correspondence↗

DOE OSTI2021

Lattice Boltzmann Modeling of Drying of Porous Media Considering Contact Angle Hysteresis

Drying of porous media is governed by a combination of evaporation and movement of the liquid phase within the porous structure. Contact angle hysteresis induced by surface roughness is shown to influence multi-phase flows, such as contact line motion of droplet, phase distribution during drainage and coffee ring formed after droplet drying in constant contact radius mode. However, the influence of contact angle hysteresis on liquid drying in porous media is still an unanswered question. Lattice Boltzmann model (LBM) is an advanced numerical approach increasingly used to study phase change problems including drying. In this paper, based on a geometric formulation scheme to prescribe contact angle, we implement a contact angle hysteresis model within the framework of a two-phase pseudopotential LBM. The capability and accuracy of prescribing and automatically measuring contact angles over a large range are tested and validated by simulating droplets sitting on flat and curved surfaces. Afterward, the proposed contact angle hysteresis model is validated by modeling droplet drying on flat and curved surfaces. Then, drying of two connected capillary tubes is studied, considering the influence of different contact angle hysteresis ranges on drying dynamics. Finally, the model is applied to study drying of a dual-porosity porous medium, where phase distribution and drying rate are compared with and without contact angle hysteresis. The proposed model is shown to be capable of dealing with different contact angle hysteresis ranges accurately and of capturing the physical mechanisms during drying in different porous media including flat and curved geometries.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The Impact of Wettability on the Co-moving Velocity of Two-Fluid Flow in Porous Media

Abstract The impact of wettability on the co-moving velocity of two-fluid flow in porous media is analyzed herein. The co-moving velocity, developed by Roy et al. (Front Phys 8:4, 2022), is a novel representation of the flow behavior of two fluids through porous media. Our study aims to better understand the behavior of the co-moving velocity by analyzing simulation data under various wetting conditions. We analyzed 46 relative permeability curves based on the Lattice–Boltzmann color fluid model and two experimentally determined relative permeability curves. The analysis of the relative permeability data followed the methodology proposed by Roy et al. (Front Phys 8:4, 2022) to reconstruct a constitutive equation for the co-moving velocity. Surprisingly, the coefficients of the constitutive equation were found to be nearly the same for all wetting conditions. On the basis of these results, a simple approach was proposed to reconstruct the relative permeability of the oil phase using only the co-moving velocity relationship and the relative permeability of the water phase. This proposed method provides new information on the interdependence of the relative permeability curves, which has implications for the history matching of production data and the solution of the associated inverse problem. The research findings contribute to a better understanding of the impact of wettability on fluid flow in porous media and provide a practical approach for estimating relative permeability based on the co-moving velocity relationship, which has never been shown before.

Engineering↗

DOE OSTI2021

Analysis and prediction of intersection traffic violations using automated enforcement system data

We report that the automated enforcement system (AES) is an effective way of supplementing traditional traffic enforcement, and the traffic violation data from AES can also be effectively used for safety research. In this study, traffic violation data were used to analyze the influencing factors associated with traffic violations and to predict the probability of violations at intersections. The potential factors influencing violations include 24 independent factors related to time, space, traffic and weather. Results from a logistic model showed that the midday period, weekends, residential districts, collector roads, congested traffic conditions, high traffic flow, lower wind speed and low temperature would increase the probability of traffic violations. The probability of violations was predicted by the random forest algorithm, which was proven to be the best traffic violation prediction model among logistic regression, Gaussian naive Bayes, and support vector machine. Moreover, the proximity weighted synthetic oversampling technique (ProWSyn) method was applied to reduce the impact of the imbalance ratio (IR) and improve the model’s prediction performance. The receiver operating characteristics (ROC) curves and Precision-Recall (PR) curves illustrated that the random forest algorithm using oversampling data had the best classifier prediction performance than undersampling data. The area under curve (AUC) and out-of-bag (OOB) error with IR = 1 reached 0.914 and 0.0787, which showed the better performance of the random forest algorithm using ProWSyn in dealing with imbalanced traffic violation data.

42 ENGINEERING↗

DOE OSTI2023

Direct comparison between experiments and dislocation dynamics simulations of high rate deformation of single crystal copper

A long standing challenge in computational materials science is to establish a quantitative connection between the macroscopic properties of plastic deformation with the microscopic mechanisms of dislocations in crystalline materials. Although the discrete dislocation dynamics (DDD) simulation method has been developed for several decades with the goal of addressing this challenge, a one-to-one comparison between the DDD predictions on single crystal stress–strain curves and experimental measurements under identical conditions has not been possible to date. Such a comparison is an essential step towards establishing a dislocation-physics based theory of plasticity and a multiscale framework of the plastic behaviors of crystalline materials. Here we provide direct comparisons between the stress–strain curves of Cu single crystals under high strain rate loading in the [0 0 1] and [0 1 1] directions obtained from miniaturized desktop Kolsky bar experiments and those from DDD simulations under identical loading conditions. With an appropriate set of parameters, DDD simulations can produce stress–strain curves that are in reasonable agreement with the experimental results. However, the dislocation mobility values needed to achieve this agreement are an order of magnitude lower than expected based on previous measurements and atomistic simulations. We hypothesize that this discrepancy could be caused by drag forces from jogs and point defects produced during the plastic deformation. Cross-slip of screw dislocations is also found to be necessary to capture the experimental stress–strain behavior, especially for the [0 1 1] loading direction. Finally, this work provides an example of how direct comparisons between DDD simulations and experimental measurements can provide new insight into the fundamental mechanisms of plastic deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Evaluating the Feasibility of Transactive Approach for Voltage Management Using Inverters of a PV Plant

This article evaluates the feasibility of a double-auction-based Transactive Energy System (TES) for engaging the reactive power (Var) capability of inverters in a utility-scale pho¬tovoltaic (PV) plant for voltage management in distribution feed¬ers. In this approach, a PV plant owner (seller) provides Var supply curves in terms of price-quantity pairs consider¬ing the inverters’ P-Q capability, efficiency, opportunity cost for real power curtail¬ment, losses, etc. At the same time, the utility (buyer) proposes Var demand curves in price-quantity pairs exhibiting the marginal price of Var. Then, market clearing points are obtained from the intersection points of supply and demand curves which are then used to create Var dispatch sig-nals from the PV plant. To conduct a fea¬sibility study of this approach, an Australian distribution network with a utility-scale PV plant (capacity 3.275 MWP) is modeled in RSCAD and simu¬lated in real-time on MATLAB, RSCAD-RTDS co-simulation platform using real historical data. Consid¬ering a use case, namely, conservation voltage reduction (CVR), the operational feasibility along with cost-benefit analysis is demonstrated in software-in-the-loop (SIL) and hardware-in-the-loop (HIL) platform. Another use case, exploring the benefit from tap-change reduction of step-voltage-regulator, is investigated. These studies explore further use cases, e.g., PV hosting capacity, network reconfiguration, etc., to be incorporated in TES for experiencing substantial economic benefits.

Alam, Mollah Rezaul↗

DOE OSTI2022

Artificial intelligence based analysis of nanoindentation load–displacement data using a genetic algorithm

In this work, we developed an automated tool, Nanoindentation Neo package for the analysis of nanoindentation load–displacement curves using a Genetic Algorithm (GA) applied to the Oliver-Pharr method (Oliver et al.,1992). For some materials, such as polycrystalline isotropic graphites, Least Squares Fitting (LSF) of the unload curve can produce unrealistic fit parameters. These graphites exhibit sharply peaked unloading curves not easily fit using the LSF, which tends to overestimate the indenter tip geometry parameter. To tackle this problem, we extended our general materials characterization tool Neo for EXAFS analysis (Terry et al., 2021) to fit nanoindentation data. Nanoindentation Neo automatically processes and analyzes nanoindentation data with minimal user input while producing meaningful fit parameters. GA, a robust metaheuristic method, begins with a population of temporary solutions using model parameters called chromosomes; from these we evaluate a fitness value for each solution, and select the best solutions to mix with random solutions producing the next generation. A mutation operator then modifies existing solutions by random perturbations, and the optimal solution is selected. We tested the GA method using Silica and Al reference standards. We fit samples of graphite and a high entropy alloy (HEA) consisting of BCC and FCC phases.

42 ENGINEERING↗

DOE OSTI2022

Combining PCA and nonlinear fitting of peak models to re-evaluate C 1s XPS spectrum of cellulose

Cellulose is an example of a material that responds to XPS by the creation of new chemistry not present in the as-received sample. While improvements in instrumentation may be seen in general as beneficial to surface science, recent studies have shown that the consequences for some materials are detrimental. Here, in this work, these problems are illustrated through an analysis of cellulose spectra obtained during a degradation study. C 1s spectra are decomposed into two well-formed component curves that are open to chemical interpretation. In particular, a component-curve representative of pure cellulose is obtained as well as a second component curve that implies cellulose is degraded through the creation of carbon chemistry involving C—O, C$=$O and O—C$=$O. Since cellulose is a crystalline material, formed through the alignment of molecules under the influence of hydrogen bonds, the analysis and findings presented in this paper are relevant to any material analyzed by XPS whose properties are dependent on hydrogen bonds. The analysis techniques are based on an informed vectorial approach, which extracts directly from data spectral shapes that are used to monitor sample degradation via linear least squares optimization. Related mathematics of Principal Component Analysis and linear analysis are presented.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Measurement and analysis of the Doppler broadened energy spectra of gamma radiation originating from the annihilation of positrons incident on clean and adsorbate-covered surfaces

We present measurements and theoretical modeling demonstrating the capability of coincidence Doppler broadened (CDB) annihilation gamma spectroscopy to provide element-specific information from the topmost atomic layer of surfaces. Our measurements show that the energy spectra of Doppler-shifted annihilation gamma photons emitted following the annihilation of positrons from the topmost atomic layers of clean and adsorbate covered surfaces of gold (Au), silver (Ag) and copper (Cu) differ significantly. The shape of the Doppler-broadened gamma spectrum, as analyzed using ratio curves, indicates that the elemental composition of the surface can still be identified despite contributions from positronium annihilation and a significant reduction in core electron annihilation. We estimate the chemical composition of the various probed surfaces by modeling the ratios of the measured Doppler spectra with respect to the Doppler spectra from a clean Cu surface using a linear combination of calculated ratio curves. The fitting of the experimental ratio curves was used to obtain an estimate of the elemental composition of Cu surfaces with sulfur segregation, oxygen adsorption, a thin film of Selenium (Se), and a single layer of graphene (SLG). A similar analysis was performed on the Ag surface with environmental adsorbates, the same surface after argon ion sputtering, as well as a sputter cleaned Au surface. The surface compositions obtained from the analysis of the CDB data were compared to the compositions obtained using positron annihilation induced Auger electron spectroscopy (PAES). Our results show that CDB can detect, identify, and quantify, sub-monolayer adsorbates and a single atomic layer deposited on metal substrates.

Lotfimarangloo, Sima [Univ. of Texas, Arlington, T↗

DOE OSTI2021

Effect of curvature on extensional stiffness matrix of 2-D braided composite tubes

In the micromechanical analysis of braided composite tubes, the effects of curvature are often ignored. This approach is acceptable for thin-walled tubes with a large radius. However, in case of small diameter thick-walled tubes, such an approach may lead to inaccurate results. Therefore, it is of interest to determine when the curvature effects of tubular geometry become important in micromechanics. In this study, the extensional stiffness matrix of 2-D braided composite tubes was calculated using a curved unit-cell. The periodicity was imposed in circumferential and longitudinal directions of the tube. The extensional stiffness coefficients were calculated by simulating an internal pressure test, uniaxial tensile test, and torsion test. The obtained stiffness coefficients were compared to those obtained using a flat unit-cell. The results of curved unit-cell were different from that of flat unit-cell. The differences in stiffness coefficients, calculated using curved and flat unit cells were as high as 13%.

42 ENGINEERING↗

DOE OSTI2020

Experimental investigation on the effects of fabric architectures on mechanical and damage behaviors of carbon/epoxy woven composites

The mechanical behaviors and damage evolutions of carbon/epoxy woven fabric composites with three different geometries, i.e., one plain weave and two twill weave patterns with different areal densities, are studied under tensile loading. The effects of weave patterns on mechanical properties are investigated by monotonic and cyclic tension tests. Remarkable variations in stress–strain curve, Poisson’s ratio, residual strain and strain map exist in the three composites. Crimp ratio is found to be a critical factor to govern the mechanical properties. With smaller crimp ratio, a quasi-linear stress–strain curve with higher elastic modulus and strength is observed. The stress–strain curves of composites with higher crimp ratio contain transition stages with significant tangent modulus degradation. Elastic modulus, strength and damage initiation are all correlated with the crimp ratio linearly regardless of the fabric pattern. Dramatic nonlinear evolution in Poisson’s ratio occurs in the composite with higher crimp ratio. Cyclic tension results indicate that the residual strain is a more appropriate damage indicator than the unloading elastic modulus. Microstructure examination shows that damage developments are essentially related to the fabric geometry, and result in various mechanical behaviors. This work provides important insights into the geometry-deformation mechanism-mechanical property relationship of the woven composites.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A deep learning and finite element approach for exploration of inverse structure–property designs of lightweight hybrid composites

Hybrid composites have important applications, such as high-performance and lightweight materials in aerospace and automotive industries. Hybrid composites utilize the synergy of diverse fillers to achieve desired material properties, but usually have more complicated microstructures. While topology optimization can optimize a particular property, designing hybrid composites for customized mechanical performances, e.g. full-range stress–strain curve, remains challenging. Here, a computational framework that integrated finite element analysis (FEA) and artificial intelligence (AI) methods of Conditional Generative Adversarial Networks (cGAN) deep learning and transfer learning was developed to establish inverse structure–property relationships and design tailor-made hybrid composites. Based on FEA-generated datasets of hybrid fiber-particle–matrix microstructures and their corresponding full-range stress–strain curves, a cGAN architecture was trained to generate tailored microstructures and establish structure–property relationships. Similarity in microstructural features and well-matched stress–strain curves based on the AI-generated composites were achieved. In conclusion, transfer learning was used to expand the pre-trained model for designing different materials systems.

Hybrid composites↗

DOE OSTI2020

Experimental validation of solid oxide fuel cell polarization modeling: An LSM-YSZ/YSZ/Ni-YSZ case study

Polarization modeling based on the measured I-V curves is a useful tool for analyzing SOFC performance and diagnosing performance limitations. Using the polarization model, the overpotential of a cell is usually separated into different polarization contributions, including area specific ohmic polarization, activation polarization, and anodic and cathodic concentration polarizations. In this study, we aim to experimentally validate the accuracy of the polarization model. As a case study, anode-supported cells with LSM-YSZ/YSZ/Ni-YSZ configuration are used. By curve-fitting the I-V curves of a cell tested under different cathode oxygen partial pressures into the polarization model, the contributions of different polarization losses are quantified. To validate the polarization model, independent experiments/studies including electrochemical impedance spectroscopy, cathode kinetics study, ex-situ diffusivity measurement, and tortuosity measurement using 3D reconstructed anode are conducted. The results from polarization modeling and from validation studies are in good agreement, thereby validating the polarization model for SOFC performance analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

An experimental and computational analysis of combustion heat release transformation in dual fuel combustion

Dual fuel (DF) diesel-methane combustion, which employs a high-reactivity fuel (diesel) to ignite a low-reactivity fuel (methane), is a widely studied combustion strategy for internal combustion engines, with significant potential for engine-out emissions reductions without the need for major hardware modifications. A phenomenon, which has been reported in the DF literature, but not explained fully, is the transformation of the shape of the apparent heat release rate (AHRR) curve as the start of injection (SOI) of diesel is advanced beyond a certain threshold; coincidentally, this AHRR transformation is usually accompanied by a sharp decrease in engine-out emissions of oxides of nitrogen (NOx). The goal of the present work is to establish the underlying physical reason(s) that cause the AHRR transformation. The AHRR transformation was observed on a single cylinder research engine (SCRE) at an indicated mean effective pressure (IMEP) of 5 bar at a speed of 1500 rev/min. The transformation occurred over a range of SOIs from 330 to 320 crank angle degrees (CAD). While the 330 CAD SOI exhibited a typical two-stage AHRR curve, with a clearly definable first-stage peak followed by a second-stage AHRR with little-to-no low temperature heat release (LTHR) present and high engine-out NOx, the 320 CAD SOI exhibited a single-stage, Gaussian-like AHRR curve, with noticeable LTHR and at least one order-of-magnitude lower NOx emissions. Here, leveraging analysis of experimental data and three-dimensional computational fluid dynamic simulations, the authors show that the AHRR transformation is impacted mainly by differences in local equivalence ratio distributions within the cylinder at ignition onset for different diesel SOIs.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Estimation of the Thermal-Fluids and Thermal-Structural Performance of Helium-Cooled Modular Finger-Type Divertors

Over the past decade, our group has investigated the thermal-fluid performance of the helium-cooled modular divertor with multiple jets (HEMJ) and a simplified “flat” design of the HEMJ for long-pulse magnetic fusion energy (MFE) reactors. Experimental studies were performed in a helium (He) loop at the prototypical pressure of 10 MPa, nearly prototypical He temperatures and incident heat fluxes using test sections made from stainless steel and tungsten alloys. Correlations for average Nusselt numbers and pressure loss coefficients were developed from the data and are used to validate computational fluid dynamics (CFD) models. Here, this work presents updated thermal-fluids performance curves based on these correlations that estimate the maximum heat flux that can be accommodated by the plasma-facing surface and coolant pumping power requirements at prototypical operating conditions. Thermal-structural performance curves developed from ITER structural design criteria are introduced, which include protection against ductile and non-ductile failure, ratcheting fatigue, and creep fatigue. The performance design curves for these finger-type divertors demonstrate that the “flat” design, with a significantly less complicated geometry than the HEMJ, has thermal-fluid and thermal-structural performance comparable to the original HEMJ concept, and may be superior in terms of non-ductile failure criteria.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Modeling distributed energy resource aggregations in security constrained unit commitment and economic dispatch

The Federal Energy Regulatory Commission (FERC) recently issued Order 2222, which requires all wholesale electricity markets in the US to allow distributed energy resources (DERs) to participate in the market as aggregated resources. These DER aggregations may be composed of many individual resources that are offered and dispatched by the market as a single entity. We present here a model of a distributed energy resource aggregator (DERA) that is scheduled by a market operator’s security constrained unit commitment (SCUC) and security constrained economic dispatch (SCED). The DERA model includes constraints for battery energy storage systems (BESSs), demand response resources (DRRs), and a simple distributed energy resource (DER). This paper describes a model for each resource type and presents two methods for the DERA to generate market offer curves: a profit-maximizing optimization to compute cost curves and a direct cost algorithm to determine dispatch costs for each resource and combine into cost curves. Once all participating DERAs are scheduled in SCUC/SCED, the model is then modified to dispatch individual DERs to maximize profit or minimize schedule deviation of the DERAs. A simulation of a representative day illustrates the DERA offers, the scheduled generation, and the DERA dispatch. Findings show the potential for unavoidable schedule deviations due to internal DER constraints and due to economic incentives to deviate from the SCUC/SCED schedules. This highlights the importance of DERA offer construction on market efficiency and system reliability. Novel aspects of our approach include: (1) We consider the asymmetry of price incentives impacting DERAs from the wholesale market compared to those impacting consumers from the retail market, as imposed by current regulations and laws. (2) We model aggregate consumer response through statistically parameterizable utility functions rather than a potentially impractical approach of modeling each individual consumer. (3) We show how to use the DERA operational dispatch model to create offers into the wholesale electricity market. (4) We show how DERAs may fail to meet their scheduled dispatch because the market offer format may not permit them to fully express their operational features such as intertemporal costs and constraints to the market.

aggregations↗

DOE OSTI2023

Diurnal variation of the fair-weather atmospheric electric field in Binchuan, China

With the purpose of understanding the variation of fair-weather atmospheric electric field, the vertical component of atmospheric electric field (recorded as Ez) has been measured in the town Binchuan (25°50'N, 100°34'E, 1438.7 m asl) of Dali city, Yunnan, China from June 14, 2017 to December 1, 2020. Automatic measured visual range is used as a proxy of aerosol concentration. The mean diurnal variation curve of the fair-weather Ez in Binchuan, having two peaks occurred at around 9LT and 20LT, shows little correlation with the well-known Carnegie Curve and other two high-latitude sites' Curves. While strong negative correlation between fair-weather Ez and visual range is found, indicating the variation of fair-weather is dominated by aerosol concentration. The main source of aerosol concentration variation probably sunrise and sunset effect. We support our findings by comparing Ez, visual range with sunrise and sunset times. The peaks (troughs) of Ez (visual range) are proved to have weak correlations with anthropogenic pollution through comparing the Ez, visual range under workdays and holidays.

54 ENVIRONMENTAL SCIENCES↗