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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cost analysis of alternative large-scale high-temperature solid oxide electrolysis hydrogen production facilities

We extend our past cost analysis of gigawatt-scale solid oxide electrolysis (SOE) facilities that produce high purity hydrogen gas from water by estimating construction and operating costs for three new alternative design cases: (1) offsite feed steam generation; (2) near-atmospheric pressure (NAP) stack; and (3) onsite electric boiler feed steam generation. Pressure effects on hydrogen electrode-(cathode-)supported SOE cell (SOEC) stack performance are estimated for the same assumed cell and stack construction and used to determine facility-wide stack capital costs for achieving a fixed H2 production at different pressures. Modular balance of plant (BOP) process equipment capital costs are estimated for each new alternative design case using our past equipment sizing, design, and cost data and scaling relationships. Furthermore, we update BOP equipment sizing and design for the NAP case using Aspen®. Vendor quotes for electric boilers are used to estimate costs for the electric boiler design case. Factory and onsite assembly and installation costs for SOEC stacks and BOP equipment are calculated using our past simplified first-principles approach. First-of-a-kind (FOAK) and N th -of-a-kind (NOAK) production maturity cost estimates are included for all results. The case with NAP stacks offers the lowest facility total capital cost (TCC, ~23% lower than base) while use of small electric boilers requires the highest TCC (~3% higher than base). H 2 production prices decrease from the base of ~$\$2.17$ /kgH 2 to ~$\$1.92$/kgH 2 for 1 GW e DC SIP facilities utilizing NAP stacks supplied by offsites steam situated in large modules and blocks for $\$0.030$/kWh e and $0.009/kWh t prices for electricity and thermal energy, respectively. We report all costs in 2021 US dollars.

Balance of plant (BOP) process equipment↗
DOE OSTI2023

Insights into ENSO Diversity from an Intermediate Coupled Model. Part II: Role of Nonlinear Dynamics and Stochastic Forcing

Abstract In this study, we investigate how a single leading linear El Niño–Southern Oscillation (ENSO) mode, as studied in Part I, leads to the irregular coexistence of central Pacific (CP) and eastern Pacific (EP) ENSO, a phenomenon known as ENSO spatiotemporal diversity. This diversity is fundamentally generated by deterministic nonlinear pathways to chaos via the period-doubling route and, more prevailingly, the subharmonic resonance route with the presence of a seasonally varying basic state. When residing in the weakly nonlinear regime, the coupled system sustains a weak periodic oscillation with a mixed CP/EP pattern as captured by the linear ENSO mode. With a stronger nonlinearity effect, the ENSO behavior experiences a period-doubling bifurcation. The single ENSO orbit splits into coexisting CP-like and EP-like ENSO orbits. A sequence of period-doubling bifurcation results in an aperiodic oscillation featuring irregular CP and EP ENSO occurrences. The overlapping of subharmonic resonances between ENSO and the seasonal cycle allows this ENSO irregularity and diversity to be more readily excited. In the strongly nonlinear regime, the coupled system is dominated by regular EP ENSO. The deterministic ENSO spatiotemporal diversity is thus confined to a relatively narrow range corresponding to a moderately unstable ENSO mode. Stochastic forcing broadens this range and allows ENSO diversity to occur when the ENSO mode is weakly subcritical. A close relationship among a weakened mean zonal temperature gradient, stronger ENSO activity, and more (fewer) occurrences of EP (CP) ENSO is noted, indicating that ENSO–mean state interaction may yield ENSO regime modulations on the multidecadal time scale.

Geng, Licheng↗
DOE OSTI2020

SAM Plug-in Development (Phase I Final Report)

The DOE Office of Nuclear Energy (NE) has created an extensive set of advanced modeling and simulation tools for nuclear engineering analysis. The advanced capabilities of these newer analysis codes require more in-depth training, skills, and knowledge in order to effectively utilize them for the design, analysis, and licensing of advanced nuclear systems and experiments. A high learning curve for inexperienced users may deter organizations from incorporating these tools into their internal processes. This project involved development of a plug-in to the Symbolic Nuclear Analysis Package (SNAP) for the System Analysis Module (SAM) tool. SAM is an advanced system analysis tool for reactor transient analyses being developed at Argonne National Laboratory under the U.S. DOE Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage modern advanced software environments and numerical methods. SNAP provides a highly flexible framework for creating, modifying and documenting input for engineering analysis codes such as SAM as well as extensive functionality for submitting, monitoring, and interacting with the codes through an intuitive graphical user interface (GUI). The common user interface provided by SNAP minimizes the learning curve for engineers starting with a new analysis code and provides an intuitive framework for transitioning between different analysis codes. SNAP provides a powerful but intuitive interface to facilitate access to advanced modeling and simulation tools for inexperienced users. Unlike many “form based” GUI’s, SNAP maps each engineering code’s component input to an internal database which manages all component input parameters along with component interconnections. This level of abstraction permits SNAP to support several advanced capabilities such as renodalization, model validation and consistency checks, embedded documentation, model notebook generation, data ownership and reviewer tracking, and variable assignment for inputs to name a few. SNAP includes a built-in Python interpreter and is interfaced to several commercial and open source packages including CPython, MATLAB/OCTAVE, Microsoft Office, Open Office, and SANDIA’s DAKOTA package which provides Uncertainty Quantification analysis through the SNAP plug-ins. Phase I of this project involved development a fully functional basic SAM plug-in to SNAP. This plug-in provides the ability to import existing models, graphically construct, edit and submit models using SNAP’s extensive functionality.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Impact of Forest Canopy Structure on Buoyant Plume Dynamics During Wildland Fires

Heterogeneous forest canopies can generate complex turbulent structures, but in the presence of a fire plume, these interactions are not fully understood. This study investigates the influence of forest canopy heterogeneity on buoyant plume dynamics resulting from surface thermal anomalies representing wildland fires, utilizing Large Eddy Simulation (LES). The Parallelized Large-Eddy Simulation Model (PALM) was employed to simulate six canopy configurations: no canopy, homogeneous canopy, external plume-edge canopy, internal plume-edge canopy, 100 m gap canopy, and 200 m gap canopy. Each configuration was analyzed with and without a static surface heat flux patch of 5000 W ∙ m -2 , resulting in a resting buoyant plume. Simulations were conducted under three crosswind speeds: 0, 5, and 10 m ∙ s -1 . Results show that canopy structure significantly modifies plume behavior, mean flow, and turbulent kinetic energy (TKE) budgets. Plume updraft speed and tilt varied with canopy configuration and crosswind speed. Horizontal pressure gradients associated with plume-atmosphere interaction were modified based on the canopy configuration, resulting in varying crosswind speed reductions at the plume region. Strong momentum absorption was observed above the canopy for the crosswind cases, with the greatest enhancement in the gap canopies. Momentum injection from below the canopy due to the heat source was also observed, resulting in plume structure modulation based on canopy configuration. TKE was found to be the largest in the gap canopy configurations. TKE budget analysis revealed that buoyant production dominated over shear production. At the center of the heat patch, the gap canopy configurations showed enhanced buoyancy within the gap. These results improve our knowledge of fire-canopy-atmosphere interactions that can inform fire models on the impacts of canopy heterogeneity on plume dynamics and ember ejections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Code Coverage Status of the ARC Code PERSENT

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. PERSENT fulfills the role of generating reactivity coefficients for a given time point of a REBUS calculation usable in a point kinetics based safety analysis capability. PERSENT also provides a sensitivity coefficient capability on eigenvalue, reactivity worth, and several other key coefficients that are used in the follow-on safety analysis. Given a co-variance matrix, PERSENT can carry out the uncertainty quantification to indicate the amount of error in the reactivity coefficients derived from the errors in the cross section measurements. With continued improvement of computational resources, many of the geometry modeling capabilities in DIF3D that were primarily used in low order schemes are not really needed anymore. Today, the diffusion and transport capabilities of DIF3D-VARIANT are primarily used in the reactor design process with some scattered usage of DIF3D-FD and DIF3D-Nodal. PERSENT is part of the ARC code system and is built around DIF3D-VARIANT and the flux solution it provides. The purpose of the present work is to identify a set of test problems for PERSENT and assess the code coverage of PERSENT for those test problems. PERSENT treats the DIF3D executable as an external executable and thus the code coverage considerations only need to focus on the PERSENT source code and only a fraction of the connected modules in the existing ARC software library. The goal is to document what parts of the existing PERSENT code are touched by the set of test problems and which are not. Because the verification work done on PERSENT was focused on the most common uses of PERSENT for fast reactor analysis, the code coverage assessment of those capabilities is the highest priority. This will ensure that nothing is being missed by the existing verification test problems that users of PERSENT rely upon. The code coverage analysis of PERSENT was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of PERSENT. The detailed coverage tables are given for each submodule of PERSENT. Most of the uncovered parts/files could be easily ignored because they are either for error message and debugging output or not needed by PERSENT today. Only a few uncovered parts of PERSENT deserve extending the verification test suite.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Heat transfer enhancement due to cold cap motion from bubbling in a waste glass melter

In this study, a computational fluid dynamics (CFD) model was developed to model the motion of a solid cold cap in a waste glass melter. Forced convection bubblers at the base of the melter release air into the molten glass, which forms large bubbles that travel upwards to the cold cap and augment heat transfer from the glass to the cold cap. The CFD model employs the Navier- Stokes equations to solve for the fluctuating flowfield using a rigid body motion dynamic fluid body interaction module. This allows for movement of the floating body in response to the bubbling forces calculated at each time step. Further, the heat flux delivered to the cold cap by the convective bubbling is studied as a function of the bubbling rate. Results for the moving cold cap are compared with the computed heat flux trends for a stationary cold cap. The heat flux delivered to the cold cap from the glass is 25% higher for the case with the moving cold cap. The heat flux was found to be proportional to v0.6 as opposed to v0.9 (where v is the normalized bubbling rate) for the stationary cold cap.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

IceNet for FireBox - A Berkeley Warehouse-Scale Computer

Berkeley’s FireBox is a next-generation warehouse-scale computer (WSC) that utilizes the energy-efficiency and bandwidth density of integrated silicon-photonic interconnects to enable a new high-bandwidth and low-latency network fabric connecting thousands of compute nodes to petabytes of DRAM and Flash storage. The high bandwidth, low latency and high connectivity of FireBox’s WSC network fabric (IceNet) will enable dramatic improvements in the overall system energy efficiency enabling fine-grain power control on system resources (processors, links and memory/storage components). IceNet is a special 3-stage photonic Clos network architected to achieve ultra-low-latency connectivity between processor nodes and memory, drastically cutting down on the energy wasted in resource idling (processors and memory stalled due to pending network requests). This is achieved by integration of the first and last switch stages into processor/memory hub clients and by heavy over-provisioning of the high-radix middle switches (FlareSwitches). A key hardware component developed in this program is an active laser power management photonic integrated circuits called LightSpark. It interacts with the FlareSwitch and provides laser power to a subset of occupied switch ports, increasing the utilization of laser light in the photonic network by an order of magnitude. In addition to guiding the laser power where it is needed, the laser-power management module enables both wavelength and laser redundancy, significantly increasing the robustness of the system. The goal of the IceNet fabric is to enable communication between 1000s of processor nodes and PBs of memory/storage with <100ns latency, <10pJ/b wall-plug energy cost at multiple Pb/s of available connectivity bandwidth. These metrics represent two-orders of magnitude improvement with respect to the status of current data-center technology.

42 ENGINEERING↗
DOE OSTI2026

Modulating Mid-Gap Electronic States Through Site-Selective Modification in B-Pbx/B'-CuyV2O5/CdS Heterostructures for Photocatalytic Hydrogen Evolution

We interfaced ..beta..-Pbx/..beta..'-CuyV2O5 compounds, with varying stoichiometries of precisely positioned Pb-ions (x) and Cu-ions (y) in interstitial sites along a tunnel-structured ?-V2O5 framework, with cysteine-capped CdS (cysCdS) quantum dots (QDs) to yield heterostructured photocatalysts. ..beta..-Pbx/..beta..'-CuyV2O5 compounds exhibit midgap electronic states with orbital contributions from both Cu 3d and stereochemically active Pb 6s states that show distinctive light-initiated reactivity with photoexcited QDs. ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures were prepared by linker-assisted assembly (LAA). Scanning and transmission electron microscopy, energy-dispersive X-ray spectroscopy, and Raman spectroscopy revealed that cysCdS QDs were deposited onto surfaces of ..beta..-Pbx/..beta..'-CuyV2O5 via LAA. HAXPES revealed that the site-selective positioning of Pb-ions and Cu-ions promoted close energetic alignment of the midgap states of ..beta..-Pbx/..beta..'-CuyV2O5 compounds with the valence-band maximum of cysCdS QDs. Transient absorption spectroscopy revealed that photogenerated holes were transferred from CdS QDs to midgap states of ..beta..-Pbx/..beta..'-CuyV2O5 compounds on time scales <50 ps. Finally, photoelectrochemical and photochemical experiments revealed that ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures promoted the photocatalytic reduction of H+ to H2. In photoelectrochemical experiments, under oxidative conditions, for all ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures, H2 was evolved at a Pt counter electrode while a sacrificial donor was oxidized at the heterostructure-functionalized working electrode. In contrast, under reductive conditions, for ..beta..-Pb0.152V2O5/CdS and ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures, H2 was evolved at the working electrode. In photochemical experiments, dispersed ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures promoted the reduction of H+ to H2 under white-light illumination; ..beta..'-Cu0.55V2O5/CdS and ..beta..-Pbx/..beta..'-CuyV2O5/CdS heterostructures, for which midgap states have Cu 3d orbital character, generated 2-fold more H2 than ..beta..-Pb0.152V2O5/CdS heterostructures. Cu-ion insertion thus appends additional acceptor surface states that improve ligand-mediated hole transfer from photoexcited QDs, but such states are intrinsically limited in mediating hole transport to the substrate as a result of the low mobility of holes in narrow Cu 3d-states. Our results reveal that the density and orbital character of midgap states of ..beta..-Pbx/..beta..'-CuyV2O5 compounds, tunable through recently developed site-selective ion insertion strategies, determine efficiencies of charge-transfer and charge-transport mechanisms that underpin photocatalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Resource Recovery and Environmental Protection in Wyoming’s Greater Green River Basin Using Selective Nanostructured Membranes (Final Report)

Produced water (PW) represents a sizable waste stream that is co-generated with oil and natural gas production. In 2021 Wyoming ranked 8th and 9th, respectively in domestic oil and natural gas production. In 2017 Wyoming ranked as the 4th highest generator of PW in the U.S, accounting for 7% of the total volume generated. In the context of being the 3rd most arid state in the U.S., the value of water reuse becomes obvious. PW reuse, and resource recovery, in any form requires some level of treatment to remove particulates, residual (free, dispersed) hydrocarbons, organics, and salts. The level of treatment depends on the requirements of the reuse, or resource recovery, application. PW management systems in Wyoming employ in order of volume of PW managed the following management strategies: reinjection for enhanced oil recovery, surface discharge, deep well injection, evaporation ponds (impoundments), and commercial management/treatment. Complicating treatment efforts are the relatively high concentrations of organics (natural and synthetic), dispersed/free hydrocarbons, benzene-toluene-ethylbenzene, and xylenes (BTEX) compounds, biologicals, salts, and minerals. Hydrocarbons (dispersed/dissolved crude oils) and BTEX compounds, as well as synthetic organics, present economic and environmental concerns. The former represents lost revenue, while the latter results in negative environmental impacts like emissions from surface impoundments. The overall objective of this proposal was to synthesize superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes for selectively concentrating and then separating BTEX compounds and oil and grease (O&G) from PW originating from the Greater Green River Basin (GGRB) in Wyoming. Three specific research aims were pursued to accomplish this overall objective. This final report details the development of the superhydrophobic and superhydrophilic membranes, as well as the design of the membrane module prototypes specifically. The technoeconomic assessment is separately reported in another document. 1. Aim #1 – Material optimization and performance evaluation of superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes made by electrospinning/spraying. 2. Aim #2 – Design and construction of cross-flow membrane modules for selectively concentrating and then separating BTEX/oil from GGRB produced water. 3. Aim #3 – Techno-economic assessment of BTEX/oil recovery, and clean water production, using superhydrophilic/oleophobic and superhydrophobic/oleophilic membrane separation for GGRB PW. Superhydrophobic membranes were synthesized by electrospinning poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) nanofibers onto polyester (PET) substrates and electrospraying nano-carbon black/PVDF-HFP onto the nanofibrous layer. These membranes were characterized by high (>8000 liters per square meter per hour per bar (LMH/bar)) permeance values for pure hydrocarbon phases and a high hydrocarbon selectivity (>96%) when treating GGRB PW. All results were obtained when operating the membrane in a crossflow configuration representative of actual field operating conditions. Solvent/oil properties, specifically viscosity and total surface energy/tension, affected permeance across the membrane, which resulted in light mineral oil (394 LMH/bar) and o-xylene (1834 LMH/bar) being characterized by lower permeance values in the pure phase tests. Mixed phase fluxes between 40 to 80 LMH were obtained for the PW when operating the membrane at a feed pressure of 0.3 bar. Flux decreased as the mixed phase concentration in the feed decreased pointing to the importance of maximizing the collision efficiency between the emulsion and the membrane surface and maximizing the emulsion concentration in the feed and the turbulence within the feed channel. These tests demonstrated that the superhydrophobic membranes developed here are a viable hydrocarbon recovery method for GGRB PWs and should be pursued for testing in pilot-scale trials. Superhydrophilic membranes were successfully synthesized via electrospinning/spraying using polyacrylonitrile (PAN) nanofibers as a base nanofibrous matrix. Integration of polyaniline (PANI) into the nanofibrous matrix produced a superior membrane, for water filtration applications, relative to PAN alone and reduced graphene oxide (RGO) when integrated into the nanofibrous matrix. This conclusion was based on the PANI-PAN resistance to flux loss (fouling) when treating model solvent/oil solutions representative of GGRB PWs and field collected PW from the GGRB. The synthesized PAN membranes outperformed a commercially available PAN membrane designed for oil/water separation. This finding indicates that the surface chemical and physical characteristics of the electrospun membranes presents improved properties for filtration of challenging waters like GGRB PWs. The electrospun membranes therefore show promise overall as a substitute for conventionally polymerized membranes in PW treatment applications. The PANI-PAN membrane specifically presents superior performance characteristics for concentration O&G prior to treatment by the hydrocarbon recovery membrane and producing high-quality filtrate for reuse and/or additional treatment (desalination).

02 PETROLEUM↗
DOE OSTI2023

The role of CenKR in the coordination of Rhodobacter sphaeroides cell elongation and division

ABSTRACT Cell elongation and division are essential aspects of the bacterial life cycle that must be coordinated for viability and replication. The impact of misregulation of these processes is not well understood as these systems are often not amenable to traditional genetic manipulation. Recently, we reported on the CenKR two-component system (TCS) in the Gram-negative bacterium Rhodobacter sphaeroides that is genetically tractable, widely conserved in α-proteobacteria, and directly regulates the expression of components crucial for cell elongation and division, including genes encoding subunit of the Tol-Pal complex. In this work, we show that overexpression of cenK results in cell filamentation and chaining. Using cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET), we generated high-resolution two-dimensional (2D) images and three-dimensional (3D) volumes of the cell envelope and division septum of wild-type cells and a cenK overexpression strain finding that these morphological changes stem from defects in outer membrane (OM) and peptidoglycan (PG) constriction. By monitoring the localization of Pal, PG biosynthesis, and the bacterial cytoskeletal proteins MreB and FtsZ, we developed a model for how increased CenKR activity leads to changes in cell elongation and division. This model predicts that increased CenKR activity decreases the mobility of Pal, delaying OM constriction, and ultimately disrupting the midcell positioning of MreB and FtsZ and interfering with the spatial regulation of PG synthesis and remodeling. IMPORTANCE By coordinating cell elongation and division, bacteria maintain their shape, support critical envelope functions, and orchestrate division. Regulatory and assembly systems have been implicated in these processes in some well-studied Gram-negative bacteria. However, we lack information on these processes and their conservation across the bacterial phylogeny. In R. sphaeroides and other α-proteobacteria, CenKR is an essential two-component system (TCS) that regulates the expression of genes known or predicted to function in cell envelope biosynthesis, elongation, and/or division. Here, we leverage unique features of CenKR to understand how increasing its activity impacts cell elongation/division and use antibiotics to identify how modulating the activity of this TCS leads to changes in cell morphology. Our results provide new insight into how CenKR activity controls the structure and function of the bacterial envelope, the localization of cell elongation and division machinery, and cellular processes in organisms with importance in health, host-microbe interactions, and biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Mass measurement of 27 P to constrain type-I x-ray burst models and validate the isobaric multiplet mass equation for the $A = 27, T = \frac{3}{2}$ isospin quartet

Background: Light curves are the primary observable of type-I x-ray bursts. Computational x-ray burst models must match simulations to observed light curves. Most of the error in simulated curves comes from uncertainties in rp process reaction rates, which can be reduced via precision mass measurements of neutron-deficient isotopes in the rp process path. Purpose: Perform a precise atomic mass measurement of 27 P. Use this new measurement to calculate rp process reaction rates and input these rates into an x-ray burst model to reduce simulated light curve uncertainty. Use the mass measurement of 27 P to validate the isobaric multiplet mass equation (IMME) for the A = 27 T = 3/2 isospin quartet which 27 P belongs to. Method: High-precision Penning trap mass spectrometry utilizing the time-of-flight ion cyclotron resonance technique was used to determine the atomic mass of 27 P. The MESA code (Modules for Experiments in Stellar Astrophysics) was then used to simulate x-ray bursts using a one-dimensional multizone model to produce updated light curves. Results: The mass excess of 27 P was measured to be –670.7(6) keV, a 14-fold precision increase over the mass reported in the 2020 Atomic Mass Evaluation (AME2020). The 26 Si(p, $γ$) 27 P– 27 P($γ$, p) 26 Si rate equilibrium has been determined to a higher precision based on the precision mass measurement of 27 P. x-ray burst light curves were produced with the MESA code using the new reaction rates. Changes in the mass of 27 P seem to have minimal effect on light curves, even in burster systems tailored to maximize impact. Conclusion: The mass of 27 P does not play a significant role in x-ray burst light curves. It is important to understand that more advanced models do not just provide more precise results, but often qualitatively different ones. This result brings us a step closer to being able to extract stellar parameters from individual x-ray burst observations. In addition, the IMME has been validated for the A = 27, T = 3/2 quartet. The normal quadratic form of the IMME using the latest data yields a reduced $χ$ 2 of 2.9. Finally, the cubic term required to generate an exact fit to the latest data matches theoretical attempts to predict this term.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

DEEPER: An Intergrated Platform for Deeper Roots

Crops with deeper roots would have multiple benefits, including better drought tolerance, reduced requirement for nitrogen fertilizer, and better sequestration of atmospheric CO 2 . DEEPER is an integrated platform of phenomic, genomic, and in silico technologies to generate maize lines with deeper roots. DEEPER is: LEADER (Leaf Elemental Accumulation from Deep Roots) is a breakthrough technology to nondestructively measure rooting depth by using the plant itself as a sensor. LEADER uses handheld X-ray Fluorescence spectrometry to quantify foliar accumulation of elements that are differentially distributed in the soil profile. LEADER is nondestructive and is orders of magnitude cheaper, faster, and more precise than any competing assay of rooting depth in the field. LEADER is able to distinguish deep-rooted from shallow-rooted maize lines in the field without the need for costly and noisy soil coring. RootRobot/DIRT3D, to automatically phenotype root architecture in any field, combining RootRobot, a mechatronics platform to excavate, clean, section, and image mature root crowns, with DIRT3D, software to quantify architectural traits in 3D. Anatomics, a high-throughput platform to phenotype root anatomy, combining LAT 2.0, a technology for 3D imaging of root anatomy and composition, with RootScan3D, software to automatically extract 3D anatomical and cell wall composition metrics from LAT 2.0 output. Using this platform we discovered two novel root traits, parenchyma cell wall thickness and multiseriate cortical sclerenchyma, that improve rooting depth and drought tolerance in maize and wheat. OpenSimRoot/Deep, software to simulate root interaction with hard subsoils. Using this platform we discovered novel concepts regarding how to increase crop rooting depth by modulating how individual root axes respond to hard soil. DeepGenes, a toolkit of genes, parent lines, and genomic selection strategies to enable breeding hybrids with deeper roots. We discovered 3 novel root genes that increase rooting depth in maize and wheat. DEEPER discovered novel root phenotypes for deeper rooting, and delivered validated ideotypes for deeper-rooted maize; novel technologies to rapidly assess root depth, root architecture and anatomy in field-grown plants; novel software tools for root modeling and 3D image analysis of root architecture and anatomy; and validated genes and genomic selection models to deploy traits for deeper rooting in maize breeding. Each DEEPER technology is transformative in its own right, and exceeds existing technologies. They are mutually synergistic, deployable for field-grown plants, and are ready for application. The phenotyping and modeling technologies are readily applicable to many crops, and genetic leads in maize may have utility in other grasses. Taken as a whole they represent a transformative platform to develop deeper-rooted crops, with greater drought tolerance, reduced fertilizer requirement, and greater carbon sequestration.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Reverse Polarizability of Rare Earth Ions (La 3+ , Gd 3+ , Lu 3+ , Y 3+ ) in Tellurite Glasses and Glass Ceramics for Optical Limiting

All-optical modulation using inherent third-order optical nonlinearity of a medium has garnered considerable interest in photonics and optoelectronics. Herein, nonlinear optical (NLO) properties of tellurite glasses and glass ceramics (GCs) containing four different rare earths (RE = La, Gd, Lu, and Y) have been deliberated in near-infrared regions under an ultrafast regime. The La-based glass exhibits ~10 times higher nonlinear refraction (n 2 ) and absorption (α 2 ) than reported NLO materials. The NLO susceptibility [χ (3) ] trend in the studied glasses is La > Gd > Lu > Y, matching with RE 3+ polarizability. Furthermore, Ln 2 Te 6 O 15 nanocrystallite-embedded transparent GCs exhibit a larger NLO coefficient due to the enhanced local field from oxygen vacancies in crystallites. Interestingly, the trend of χ (3) in GCs follows the sequence of Y > Lu > Gd > La, precisely opposite to the glasses. This observation challenges the general polarizability approach of RE 3+ ions, emphasizing that quadratic hyperpolarizability of RE 3+ is pivotal for NLO properties of GCs. Among the studied matrices, Y-containing GCs showed the lowest optical limiting (OL) threshold (5.4 mJ/cm 2 at 800 nm), much lower than those of the reported NLO materials, suggesting its potential as a femtosecond NIR-laser safety material. A combination of large α 2 and n 2 from the studied matrices indicates their advantage for harmonic generation, potentially aiding in the design of ultrafast signal processing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Scaling comb-driven resonator-based DWDM silicon photonic links to multi-Tb/s in the multi-FSR regime

The use of chip-based micro-resonator Kerr frequency combs in conjunction with dense wavelength-division multiplexing (DWDM) enables massively parallel intensity-modulated direct-detection data transmission with low energy consumption. Resonator-based modulators and filters used in such systems can limit the number of usable wavelength channels due to practical constraints on the maximum achievable free spectral range (FSR). In this work, we introduce the design of multi-Tb/s comb-driven resonator-based silicon photonic links by leveraging the multi-FSR regime. We demonstrate the viability of the link architecture with yield estimates that are supported by extensive wafer-scale measurements of 704 micro-resonators fabricated in a commercial complementary metal–oxide–semiconductor foundry. We show that a 2.80 Tb/s link is realizable with a ≥6 σ yield (∼99.999%), and that aggregate bandwidths of 3.76 Tb/s and 4.72 Tb/s are possible if yield targets are relaxed (3 σ and 1 σ , respectively). All designs represent a 1.94−3.28× boost to aggregate link bandwidth while maintaining BER≤10 −10 performance, with a theoretical bandwidth of 10.51 Tb/s being possible for sufficiently robust resonators. We use high-speed BER measurements to inform co-optimization of data rate and aggressor spacing ( λ ag ), limiting any additional loss-based power penalties to off-resonance insertion loss (IL) and routing loss. This work demonstrates that, through the multi-FSR regime, there is a clear path toward Kerr comb-driven ultra-broadband, high bandwidth silicon photonic links that can support next-generation data centers and high-performance computers.

James, Aneek (ORCID:0000000262527807)↗
DOE OSTI2020

Demonstration of NEAMS Multiphysics Tools for Fast Reactor Applications

The SHARP toolkit is a high-fidelity reactor simulation tool developed under the U.S. Department of Energy, Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. SHARP toolkit is comprised of the neutronics module PROTEUS thermal hydraulics module Nek5000, and structural mechanics module Diablo. During FY17 and FY18, the PROTEUS and Nek5000 components of SHARP were applied to solve challenging sodium-cooled fast reactor (SFR) problems. In particular, selected hot channel factors (HCF) for a prototype metal-fueled SFR design (the AFR-100) were analyzed in high fidelity, and the “SHARP zooming capability” for SFRs was developed and demonstrated to reduce computational expense for full core problems in cases where detailed data is needed in selected fuel assemblies. After the previous success applying SHARP to challenging SFR problems, the focus in FY19 and FY20 expanded to additional fast reactor applications including lead cooled fast reactors (LFR) and sodium cooled fast reactors (SFR). The specific technical tasks were (1) assessment of hot channel factors for LFR, for which no data currently exists, and (2) demonstration of zooming capability in assemblies of the Versatile Test Reactor (VTR). First-of-a-kind hot channel factor (HCF) estimation for LFR with high fidelity codes (PROTEUS/Nek5000) was successfully demonstrated in this study which began in FY19 and continued in FY20. Selected HCF were computed and compared with SFR data (AFR-100, EBR-II). The findings confirm that different reactor types, design parameters and uncertainties lead to different HCFs. Careful estimation of HCF for a specific design is necessary to obtain appropriate HCFs. In addition to improvement in HCF accuracy, high fidelity tools generate data to help the designer better understand the mechanism of the impact from these uncertainties. For example, the impact of cladding thickness manufacturing tolerance resulted in non-intuitive effects in the corner pins of the LFR assembly. This procedure of computing HCF using high fidelity models shows promise and flexibility for being repeated for any arbitrary reactor of choice. Along with the application on SFR and LFR, the capability of the tools has also been matured to deal with different reactor types and designs. Progress was made towards extending the previously demonstrated SHARP zooming capability to non-fueled SFR assemblies. In particular, in FY19 a gamma transport capability was implemented in both high fidelity PROTEUS solvers in order to accurately account for heat deposition caused by gamma particles, which accounts for ~10% of total core power. Neutronics verification cases were carried out for a candidate Versatile Test Reactor (VTR) design using the new gamma transport capability in PROTEUS. Comparisons were made with continuous energy MCNP calculations and shown to agree well. The models for the full core design with heterogeneous control and fuel assemblies is in progress for PROTEUS-SN and completed with MCNP. The MCNP power distributions were transferred to Nek5000 to perform thermal hydraulic calculations of the control and fuel assembly.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Developing Novel Performance Measures for Traffic Congestion Management and Operational Planning Based on Connected Vehicle Data

In this study, the authors present their efforts in exploring a new type of traffic data, referred to as internet-connected vehicle (ICV) data, for traffic congestion management and operational planning. Most currently manufactured vehicles contain onboard GPS and cellular modules, and they constantly connect to automobile manufacturers' clouds via cellular networks and upload their status. Some automobile manufacturers have recently redistributed the nonpersonal part of such data, such as geolocation, to third-party organizations for innovative applications. Compared with the traditional vehicle GPS data, the ICV data contain high-resolution GPS waypoints accompanied with the vehicles' abnormal moving events (e.g., hard braking). The ICV data also have huge potential in congestion management and operational planning. They explore to identify and analyze traffic congestion on both freeways and arterials using the ICV data. The ICV data adopted for this research are redistributed by Wejo Data Service, representing 10%-15% of all moving vehicles in the Dallas-Fort Worth (DFW) area in Texas. Through one case study for a freeway segment and one for an arterial segment, new traffic performance metrics based on the characteristics of ICV data have been presented. The highlights of these efforts are as follows: (I) queue length and propagation at freeway bottlenecks can be directly measured based on where and when most internet-connected vehicles slow down and join the queue; (II) an internet-connected vehicle's actual delay time on arterials can be directly measured according to its slow movement percentage, without assuming the nondelay travel speed; and (III) the ICV data set are also combined with the high-resolution traffic signal events to generate a ground-truth time-space diagram (TSD) on arterials - a common visualization of arterial signal performance for transportation planning and operations.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Plasmon Dynamics Driven by Aggregation of Tris(2,2′-bipyridine)ruthenium(II)-Functionalized Gold Nanoparticles Probed by XANES and Transient Absorption Spectroscopy

Energy conversion dynamics is critical for advancing next-generation photovoltaics, optoelectronics, and light-harvesting technologies. Noble metal plasmonic nanoparticles play a pivotal role as nanoscale electromagnetic confinement structures, driving photon-induced chemical reactions. In this study, we explore the effects of [Ru(bpy) 3 ] 2+ functionalization and aggregation on citrate-capped gold nanoparticles (AuNPs) of 40 and 100 nm diameters, focusing on molecule-plasmon interactions and their influence on electronic and energy dissipation properties. X-ray absorption near-edge spectroscopy (XANES) revealed that [Ru(bpy) 3 ] 2+ functionalization induces controlled aggregation without altering the oxidation state of gold. A more pronounced white-line intensity is observed in 40 nm AuNPs, consistent with greater s–p–d hybridization and a higher density of surface states, likely influenced by both nanoparticle size and aggregation. Transient absorption (TA) spectroscopy highlights faster electron–phonon relaxation dynamics in aggregated 40 nm nanoparticles, which is attributed to increased electron delocalization and more efficient coupling to the phonon bath. In contrast, 100 nm nanoparticles exhibit minimal changes due to a lower degree of aggregation. Interestingly, we observe that enhanced electron–phonon coupling in aggregated nanoparticles coincides with a slowing of electron–electron scattering. These observations suggest a competitive interplay between the two relaxation pathways, where enhanced energy transfer to the lattice in aggregated systems can suppress electronic thermalization. In conclusion, these findings underscore the critical role of nanoparticle size, aggregation, and molecule–surface interactions in modulating plasmonic dynamics and excited-state lifetimes and further provide valuable insights into designing tailored plasmonic systems with transformative potential for sensing, catalysis, and energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Vibrational Probe of Electrical Doping in N2200 and Fermi-Level Alignment at Polymer Cathode/Metal Cocatalyst/Electrolyte Junctions

Hybrid (photo)­cathodes consisting of conjugated polymer and hydrogen evolution reaction (HER) cocatalysts are an emerging platform for low-cost solar fuel generation. Poly­{[N,N′-bis­(2-octyldodecyl)-naphthalene-1,4,5,8-bis­(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)}, known as P­(NDI2OD-T2) or N2200, is a promising electron accepting material for bulk heterojunction photocathodes. Unlike inorganic (photo)­electrodes, much less is known about the energetic alignment of conjugated polymer electrode/metal/electrolyte junctions. Here, in this work, we investigate the electrical doping behavior in an N2200 cathode and its Fermi-level alignment with gold nanoparticles, which is used here as a model for the hydrogen evolution metal cocatalyst. Through UV/visible, Raman, and attenuated total-reflectance infrared spectroelectrochemistry, we observe the impact of electrical doping on the vibrational frequencies of neutral, anion, and dianion species in N2200, which suggests that electron density changes within the corresponding naphthalene-diimide (NDI) units. Upon one-electron reduction, the $C=O$ stretching frequency of the NDI anion unit (polaron) shows a red shift by ∼ 68 cm –1 . Additionally, the $C=O$ stretching frequency of neutral units in the doped N2200 shows a minor red shift of ∼ 5 cm –1 , suggesting charge transfer from neighboring polaron units. Surface-enhanced Raman spectroscopy measurements of a gold nanoparticle-functionalized N2200 electrode revealed that the Au Fermi level only shifts with that of N2200 upon polaron formation; thus, the formal potential of polymer polaron formation determines the behavior of the catalyst Fermi level, which we posit will modulate reaction capability. This mechanistic study provides a new approach for understanding the nanometer-scale energetics at the conjugated polymer/cocatalyst junction and provides critical insights for the future design of HER (photo)­cathodes.

charge transfer↗