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DOE OSTI2023

An integrated coupling model for solving multiscale fluid-fluid coupling problems in SAM code

In this study, an integrated coupling method has been developed for solving multiscale fluid-fluid coupling problems in plant-scale safety analysis models in SAM (System Analysis Module) code. In this method, a higher-fidelity multi-dimensional (3D) flow module is used for reactor components of complex flow features (e.g., reactor core) and a lumped parameter one-dimensional (1D) flow module for plant-scale flow loops (e.g., primary loop pipe network), respectively. In this method, the 3D fluid equation/domain and 1D fluid equation/domain are tightly coupled at the residual level and solved simultaneously using the Newton’s method to overcome the convergence issues typically seen in existing approaches like separate domain approach, where the 3D fluid equation and 1D fluid equation are solved separately. Extensive and successful code verifications and demonstrations have been performed for this newly developed method. This new modeling approach significantly simplify the work flow in developing high-fidelity plant-scale safety analysis model, e.g. for pool-type reactors and pebble-bed reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Ponderomotive electron physics captured in a single-fluid extended magnetohydrodynamics model

The ponderomotive force, arising from the interaction between electromagnetic waves and plasma, plays a critical role in laser fusion, astrophysical plasmas, and laser diagnostics. Traditionally, modeling this force requires multi-fluid or particle-in-cell simulations due to its strong coupling to electron-scale dynamics. In this work, we demonstrate that a one-fluid, two-temperature extended magnetohydrodynamics (XMHD) model—augmented with a generalized Ohm's law (GOL) including electron inertia—can accurately reproduce key ponderomotive effects. We derive the ponderomotive force within this framework using a phasor-based approach and then validate its nonlinear manifestations through direct numerical simulations in the PERSEUS code, where steepening and density modulation phenomena typically associated with kinetic-scale models are reproduced. These results and prior work establish XMHD as a robust and efficient alternative for modeling nonlinear laser–plasma dynamics, bridging the gap between ideal MHD and fully kinetic approaches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Economic NMPC for a Reversible Solid Oxide Cell

Reversible solid oxide fuel cells (rSOCs) offer the flexibility to operate in tandem with the electric grid by switching between fuel cell and electrolysis modes based on real-time electricity prices. However, their complex, tightly coupled dynamic behavior poses significant challenges in determining optimal operating strategies. In this work, we present an economic nonlinear model predictive control (E-NMPC) framework to optimize the operation of rSOCs. The proposed E-NMPC is applied to a detailed rSOC flowsheet model that includes a utility scale rSOC module as well as balance-of-plant equipment necessary for thermal management. Our results demonstrate that in fuel cell mode, the E-NMPC strategy reduces hydrogen consumption compared to conventional set-point tracking NMPC, while maintaining the same level of electricity output. Also, in electrolysis mode, the E-NMPC yields a marginal improvement in hydrogen production. In addition, we explore the integration of a battery with the rSOC system to enhance flexibility in meeting electricity production and consumption targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Correspondence: Bill of Materials Variation and Module Degradation in Utility-Scale PV Systems

We report photovoltaic (PV) modules of the same make and model are often assembled with different bills of materials (BOMs). In this correspondence, we revisit two case studies of utility-scale silicon PV systems in which these differing BOMs were associated with faster-than-expected degradation. In one of the sites, we found that different metallization paste had been used for grid lines in some cells leading to loss of contact to the cell and severe series resistance degradation. We provide details on the observation of this mechanism at two additional sites not described in the original article. In a second case study, we found that two different types of cell had been used, and that they could be distinguished by their back contact. Cells with uniform back contacts suffered from light and elevated temperature induced degradation (LeTID), while those with local back contacts did not. We also briefly describe BOM variations observed at other sites to illustrate the extent of the challenge. Our results from both sites underscore that variations in BOM, even among modules of the same make and model can lead to reliability challenges.

14 SOLAR ENERGY↗

DOE OSTI2024

Search for Daily Modulation of MeV Dark Matter Signals with DAMIC-M

Dark matter (DM) particles with sufficiently large cross sections may scatter as they travel through Earth’s bulk. The corresponding changes in the DM flux give rise to a characteristic daily modulation signal in detectors sensitive to DM-electron interactions. Here, we report results obtained from the first underground operation of the DAMIC-M prototype detector searching for such a signal from DM with MeV-scale mass. A model-independent analysis finds no modulation in the rate of 1 e − events with sidereal period, where a DM signal would appear. We then use these data to place exclusion limits on DM in the mass range [ 0.53 , 2.7 ] MeV / c 2 interacting with electrons via a dark photon mediator. Taking advantage of the time-dependent signal we improve by ∼ 2 orders of magnitude on our previous limit obtained from the total rate of 1 e − events, using the same dataset. This daily modulation search represents the current strongest limit on DM-electron scattering via ultralight mediators for DM masses around 1 MeV / c 2 . Published by the American Physical Society 2024

Arnquist, I. (ORCID:0000000256438330)↗

DOE OSTI2019

Parallel Computing for Module-Based Computational Experiment

Large-scale scientific code plays an important role in scientific researches. In order to facilitate module and element evaluation in scientific applications, we introduce a unit testing framework and describe the demand for module-based experiment customization. We then develop a parallel version of the unit testing framework to handle long-term simulations with a large amount of data. Specifically, we apply message passing based parallelization and I/O behavior optimization to improve the performance of the unit testing framework and use profiling result to guide the parallel process implementation. Finally, we present a case study on litter decomposition experiment using a standalone module from a large-scale Earth System Model. This case study is also a good demonstration on the scalability, portability, and high-efficiency of the framework.

Yao, Zhuo↗

DOE OSTI2020

Understanding processes that control dust spatial distributions with global climate models and satellite observations

Dust aerosol is important in modulating the climate system at local and global scales, yet its spatiotemporal distributions simulated by global climate models (GCMs) are highly uncertain. In this study, we evaluate the spatiotemporal variations of dust extinction profiles and dust optical depth (DOD) simulated by the Community Earth System Model version 1 (CESM1) and version 2 (CESM2), the Energy Exascale Earth System Model version 1 (E3SMv1), and the Modern-Era Retrospective analysis for Research and Applications version 2 (MERRA-2) against satellite retrievals from Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), Moderate Resolution Imaging Spectroradiometer (MODIS), and Multi-angle Imaging SpectroRadiometer (MISR). We find that CESM1, CESM2, and E3SMv1 underestimate dust transport to remote regions. E3SMv1 performs better than CESM1 and CESM2 in simulating dust transport and the northern hemispheric DOD due to its higher mass fraction of fine dust. CESM2 performs the worst in the Northern Hemisphere due to its lower dust emission than in the other two models but has a better dust simulation over the Southern Ocean due to the overestimation of dust emission in the Southern Hemisphere. DOD from MERRA-2 agrees well with CALIOP DOD in remote regions due to its higher mass fraction of fine dust and the assimilation of aerosol optical depth. The large disagreements in the dust extinction profiles and DOD among CALIOP, MODIS, and MISR retrievals make the model evaluation of dust spatial distributions challenging. Our study indicates the importance of representing dust emission, dry/wet deposition, and size distribution in GCMs in correctly simulating dust spatiotemporal distributions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Development of Low-Cost, Crack-Tolerant Metallization Using Screen Printing

One of the ways to reduce the cost of solar electricity to 3/kWh, thus reaching parity with fossil-fuel-based generation, is to reduce the degradation rate of solar modules and extend their lifetime well beyond 30 years. The extended module lifetime in turn can positively influence the financial model and the bankability of utility-scale PV projects. Today, the highest-riskpriority solar module degradation mechanism is what is known as hot spots, often induced by cell cracks. In order to address this degradation mechanism, we make use of low-cost, multi-walled carbon nanotubes embedded in commercial screen-printable silver pastes. When the carbon nanotubes are properly functionalized and appropriately incorporated into commercial silver pastes, the resulting metal contacts on solar cells, after screen-printing and firing, show exceptional fracture toughness. These composite metal contacts possess increased ductility, electrical gap-bridging capability up to 50 um, and 'self-healing' to regain electrical continuity even after cycles of complete electrical failure under extreme strain.

14 SOLAR ENERGY↗

DOE OSTI2022

Advanced Ceramic Membranes/Modules for Ultra Efficient Hydrogen (H2) Production/Carbon Dioxide (CO2) Capture for Coal-Based Polygeneration Plants: Fabrication, Testing, and CFD Modeling

Inorganic membrane-based systems are a promising technology for precombustion CO2 capture with simultaneous H2 production. State-of-the-art packages for high temperature and pressure service consist of multiple tube membrane bundles prepared in a "candle filter" configuration, in which the membrane tubes are open at one end and sealed at the other. This configuration is used for practical reasons, specifically the need to minimize problems due to thermal expansion mismatch between the ceramic tube bundle and the steel housing. However, the primary technical problem with the candle filter format for commercial-scale installations is the inability to purge the tube side (typically the permeate side), a feature that is crucial for high H2 recovery. In this study, the focus is to design and fabricate the first dual-end open full ceramic multiple tube membrane bundle that enables tube side (permeate) purge for gas separation applications. An additional key feature of this design is the simplified module layout, as the membrane bundles can be installed end-to-end with tube side (permeate) flow directly from one bundle to the next. This layout simplifies the membrane to housing seals and yields significant improvement in membrane packing density. Detailed focus areas in our studies include: (i) Materials development and preparation of the tube-to-tube sheet potting for the dual-ended bundle; (ii) the sealing and optimal module configuration design to minimize membrane stress upon module mounting; (iii) the demonstration, via the fabrication of CMS and Pd-alloy membranes supported on full-size, dual-ended ceramic support bundles, of the first example of a purgeable ceramic membrane and module; and (iv) development of a CFD model of the membrane module for calculation of feed flow distribution, and for use in scale-up, and capital cost estimating. The CFD model was validated using experimental data with the multi-tubular membrane system, employing He/N2 as a model gas mixture (surrogate for H2/CO2), and has been shown to be quite accurate. Employing the model, we are able to study the effects of operating pressure and temperature, feed and sweep gas flow rates, and the choice of membrane tube configuration on system performance.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2022

Advanced Ceramic Membranes/Modules for Ultra Efficient Hydrogen (H2) Production/Carbon Dioxide (CO2) Capture for Coal-Based Polygeneration Plants: Fabrication, Testing and CFD Modeling

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2021

Techno-economic Analysis of Novel PV Plant Designs for Extreme Cost Reductions

A techno-economic analysis is underway examining the cost and performance of future large-scale photovoltaic (PV) plant components, including bifacial modules, tandem modules, increased plant voltage architectures, and module-level power electronics. Integration of these components into PV plant designs is compared with current PV technologies based on levelized cost of electricity (LCOE). Baseline models are developed and validated against recorded PV plant performance data. Expected cost and performance data of future PV technologies are incorporated into the baseline models. An evolutionary algorithm is utilized to optimize PV plant configuration, technology combination, and LCOE. Furthermore, this paper focuses on the bifacial module analysis.

14 SOLAR ENERGY↗

DOE OSTI2022

Representing Global Soil Erosion and Sediment Flux in Earth System Models

Abstract Soil erosion produces enormous amounts of sediment, carbon, and nutrient fluxes from land to rivers, thus playing crucial roles in global biogeochemical cycles and food security. To predict soil erosion in the context of climate and land use changes, we explicitly parameterize cropland management actions (i.e., irrigation, conserved agriculture, and crop residue management) and geological factors (i.e., lithology and glacier) in the Energy Exascale Earth System Model (E3SM) soil erosion module. The erosion model is calibrated using a global‐scale regionalized parameter calibration method. The spatial variabilities of the modeled and the Revised Universal Soil Loss Equation (RUSLE) based benchmark soil erosion are consistent across vegetation, climate and soil properties. Compared with independent data, our model shows a bias reduction in 59% of the observations relative to the RUSLE‐based soil erosion, with 53% of the bias reduction exceeding 50%. This improvement is mainly due to a better representation of the topographic effect on soil erosion. Our results indicate that conserved agriculture practices have effectively reduced soil erosion in cropland by over 25% in the United States and Argentina. In contrast, irrigation has increased soil erosion in many Asian countries. For upland sediment flux, our model is consistent with the WBMsed benchmark data in inter‐basin variability but could be more skillful in simulating intra‐basin variability because it couples soil erosion and sediment flux explicitly. The developed model provides useful skills for more realistic predictions of soil erosion and river sediment dynamics under environmental changes.

58 GEOSCIENCES↗

DOE OSTI2022

Constraining the charge-, time-, and rigidity-dependence of cosmic-ray solar modulation with AMS-02 observations during Solar Cycle 24

Our basic theoretical understanding of the sources of cosmic rays and their propagation through the interstellar medium is hindered by the Sun, that through the solar wind affects the observed cosmic-ray spectra. This effect is known as solar modulation. Recently released cosmic-ray observations from the Alpha Magnetic Spectrometer (AMS-02) and publicly available measurements of the solar wind properties from the Advanced Composition Explorer and the Wilcox observatory allow us to test the analytical modeling of the time-, charge- and rigidity-dependence of solar modulation. We rely on associating measurements on the local heliospheric magnetic field and the heliospheric current sheet’s tilt angle, to model the time-dependence and amplitude of cosmic-ray solar modulation. We find evidence for the solar modulation’s charge- and rigidity-dependence during the era of solar cycle 24. Our analytic prescription to model solar modulation can explain well the large-scale time evolution of positively charged cosmic-ray fluxes in the range of rigidities from 1 GV to 10 GV. Here, we also find that cosmic-ray electron fluxes measured during the first years of cycle 24 are less trivial to explain, due to the complex and rapidly evolving structure of the heliosphere’s magnetic field that they experienced as they propagated inwards.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Characterizing the epoch of reionization with the small-scale CMB: Constraints on the optical depth and duration

Patchy reionization leaves a number of imprints on the small-scale cosmic microwave background (CMB) temperature fluctuations, the largest of which is the kinematic Sunyaev-Zel'dovich (kSZ), the Doppler shift of CMB photons scattering off moving electrons in ionized bubbles. It has long been known that in the CMB power spectrum, this imprint of reionization is largely degenerate with the kSZ signal produced by late-time galaxies and clusters, thus limiting our ability to constrain reionization. Following Smith & Ferraro (2017), it is possible to isolate the reionization contribution in a model independent way, by looking at the large scale modulation of the small scale CMB power spectrum. In this paper we extend the formalism to use the full shape information of the small scale power spectrum (rather than just its broadband average), and argue that this is necessary to break the degeneracy between the optical depth τ and parameters setting the duration of reionization. In particular, we show that the next generation of CMB experiments could achieve up to a factor of 3 improvement on the optical depth τ and at the same time, constrain the duration of reionization to ~25%. Finally, this can help tighten the constrains on neutrino masses, which will be limited by our knowledge of τ, and shed light on the physical processes responsible for reionization.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Aeroacoustic Assessment of Wind Plant Controls

The Aeroacoustic Assessment project aims to quantify changes in aeroacoustic noise generation by a utility scale wind turbine operating under imposed yaw offsets common for wake steering and wind plant control strategies. Active plant control utilizing wake deflection control strategies have been shown experimentally and computationally to reliably produce 1-2% of additional annual energy production (AEP) without significant changes in turbine structural loads, the potential impact on aeroacoustic emissions has yet to be quantified or completely understood. Yawed operation of a wind turbine changes the three-dimensional aerodynamic interaction between the rotor blades and the incoming atmospheric flow, leading to changes in noise generation. This work quantifies the extent to which active control induces additional aeroacoustic emissions from additional separation and other flow interaction dynamic effects. Given public concerns about wind turbine noise and the need for observational data required for regulators to establish noise restrictions, we must understand potential acoustic emissions resulting from active control prior to commercial deployment and the development of practical noise reduction methods and technologies. The work outlined in this report details the new aeroacoustic measurement capability developed at NREL and its application to making full-field observations of noise from a utility-scale wind turbine. Preliminary noise modeling with the aeroacoustics module in OpenFAST helped to establish the design of the experiment, specifically targeting the noise observed at observers distributed around the DOE-owned GE 1.5 MW wind turbine. Low-frequency and infrasound measurement capability implemented in this project establish an operational baseline for the wind turbine, setting the stage for future control, rotor blade, and turbine design research.

17 WIND ENERGY↗

DOE OSTI2019

Rotating Detonation Combustion for Gas Turbines: Modeling and System Synthesis to Exceed 65% Efficiency Goal (Phase II)

As of May 2019, all RDE test hardware and test operations were completed for this program. Over 700 hot fire tests were conducted at 4 facilities with 7 RDE assemblies, with the data available for future analysis. In particular, measured static and dynamic pressure and computational fluid dynamics (CFD) provided basis for pressure gain combustion (PGC) analysis of the Engineering Scale RDE. It was demonstrated via measurements and CFD that a carefully designed diffuser can recover some total pressure of the highly oscillatory RDE exhaust. In general, the isolator/injector is largest contributor of pressure losses; however a low loss design was demonstrated that improves significantly on previous natural-gas/air RDEs. Also, a tailored injector and mixing technique was demonstrated that allowed NG-air RDE operation with overall equivalence ratio of less than 0.6. CFD models by AR, the UofM and Purdue University were extensively used throughout the program to refine diffuser design for improved pressure recovery, to simulate injection and mixing, to estimate turbine interaction, to estimate combustor pressure gain anchored with test data and to provide input to other design and analytical tasks. CFD analyses were completed for many of the configurations tested at Purdue with the 13.4” RDE including the shark fin and low area ratio isolators. Results were compared favorably to available hot fire test particle image velocimetry (PIV) measurements and wave speeds. The results of these CFD analyses suggest a modest pressure gain of 33% with a sufficiently low area ratio isolator. A thermodynamic power plant system model was set up which utilizes an RDE combustor. The performance of the RDE combustor module was scaled based on measurements from the Engineering Scale RDE tests with low loss injector and tailored fuel flow. This combined model indicates potential for significant plant efficiency improvement. The successful tailored fuel injection test result with lower than .6 equivalence ratio has implication that a power plant can use a RDE combustor configuration where all the air flows through the combustion zone thereby not requiring a bypass mixer. In this configuration, the results of the natural gas combined cycle (NGCC) plant system indicate net efficiency of 66.4%.

02 PETROLEUM↗

DOE OSTI2021

Maximizing selectivity: An analysis of isoporous membranes

Membranes are compelling candidates for many separation-based industrial processes. However, all synthetic membranes are subject to well-recognized permeability-selectivity trade-offs that hinder their use in advanced applications. Having uniform nanoscale pore size, isoporous nanofiltration and ultrafiltration membranes have attracted wide research interest. However, quantitative analysis of isoporous membrane performance is lacking - particularly at module and system-level scales. In this study, an analytical model is built to investigate how membrane pore-size distribution affects the solute separation efficiency (i.e., rejection and selectivity). The model accounts for convective hindrance as well as concentration polarization and explores effects on separation from the solute-to-pore-size ratio and percent recovery (i.e., fraction of feed flow that passes through the membrane). At the module level, our analysis suggests that a notably sharper rejection vs. solute size curve can be obtained as the pore-size distribution becomes narrower. Additionally, as the recovery increases, the rejection of a solute is maintained at a high level using isoporous membranes while the rejection drops rapidly for membranes that possess a disperse pore-size distribution. Furthermore, in the separation of mixed solutes, isoporous membranes achieve a large selectivity with a modest loss of permeability. Overall, this study elaborates the unique role that isoporous membranes play within the permeability-selectivity trade-off relations and identifies the most exciting opportunities for their future applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics

Large-scale atomistic models for complex polycyclic aromatic hydrocarbon systems help understand the chemical properties and behaviors of complex feedstocks such as coal or petroleum. However, the development and utilization of large-scale models remain limited due to the difficulty in achieving the varied structural characteristics necessary to capture stochastic nature of these feedstocks. Here we demonstrate a systematic workflow to construct stochastic molecular systems from a broad analytical suite: high-resolution transmission electron microscopy (HRTEM), carbon-13 nuclear magnetic resonance spectroscopy ( 13 C NMR), laser desorption ionization mass spectroscopy (LDI-MS), and elemental analysis. We present a model construction and analysis utility of a new Python-based module. We selected one subbituminous and three high-volatile bituminous coals to construct large-scale models (~40,000 atoms). The constructed models were utilized to examine the affinity for solvent extraction (naphthalene or tetralin) and the effect of structural properties (e.g., aromatic cluster size, functional groups, and cross-linking) in reactive molecular dynamics simulations. Complex chemical reactions were monitored with bond order transitions, intermediates formation, and mass distributions. Reactive molecular dynamics simulations suggest a plausible chemical extraction process and products for the complex fossil feedstocks. The results indicated that radical formations with bond breaking of bridging oxygens and carbons were required at high temperatures to facilitate hydrogeneration and extraction of gas molecules from radical-free molecules. We observed that aliphatic chains of tetralin were easily decomposed and combined with radicals to form small size of molecules with aryl bonding, mainly increasing molecules in the 500–1000 Da, while naphthalene had little impact on chemical extraction process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗