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DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
DOE OSTI2025

Mapping tree height in complex terrain of northern China using ultra-high-resolution images

Tree height is a key parameter for estimating forest biomass and carbon sequestration. In recent years, notable progress has been made in mapping tree height using satellite imagery. However, existing tree height products show low accuracy in mountainous and complex terrains, and few studies typically addressed tree height estimations in mountain areas. This study examines the Mentougou district of Beijing, China, characterized by complex terrain and mountainous landscapes. We analyzed two methods for estimating tree height: one using only spectral features and another combining spectral features with topographic factors (elevation, slope, aspect). We used 3-m resolution PlanetScope 8-band multispectral imagery, with 710 field-measured individual tree heights averaged to obtain 471 pixel-level tree height values as ground-truth, to develop tree height prediction models using eXtreme Gradient Boosting (XGBoost), Random Forest (RF), and Gradient Boosting Machine (GBM) models. The results show that the XGBoost model consistently presented the highest accuracy for both methods evaluated. Specifically, the XGBoost model that combined spectral data with elevation and slope variables with an R² of 0.75 and an RMSE of 2.69 m. Using the XGBoost model, we generated the tree height map for the Mentougou area at 3 m resolution, showing tree heights ranging from 0.5 to 30.4 m, and the model’s prediction error standard deviations ranged from 2.50 to 4.71 m, indicating reliable performance across varied terrain. Additionally, we compared and evaluated the global tree height products, identifying limitations in the accuracy within complex terrains. This study demonstrates the potential for accurately predicting tree heights by combining high-resolution multispectral satellites with a terrain factor modeling approach.

Complex terrain↗
DOE OSTI2023

Exploring the mobility of Cu in bimetallic nanocrystals to promote atomic-scale transformations under a reactive gas environment

Bimetallic nanocrystals (NCs) often show improved catalytic activities compared to their monometallic counterparts, but to optimize the performance it is crucial to understand how they behave under actual reaction conditions, i.e. in gas environments. Here, in this study, we use powder X-ray diffraction (PXRD), total scattering (TS) with pair distribution function (PDF) analysis and in situ high-resolution transmission electron microscopy (HR-TEM) to provide new insights into the atomic-scale behaviour of NC catalysts under a reactive gas environment. By investigating Au, Cu, Pd, PdCu, AuPd and AuCu NCs, we observe that the properties of bimetallic NCs differ significantly from their monometallic counterparts. While metal oxide phases formed for monometallic Pd and Cu under O 2 -exposure, bimetallic PdCu and AuCu NCs showed loss of metallic Cu in the crystalline phases after exposure to O 2 . However, upon introducing the bimetallic NCs to a reducing atmosphere, the Cu was found to reappear and reincorporate into a crystalline phase, forming the initial bimetallic structures. By combining TS, PDF analysis and in situ HR-TEM, we saw that Cu segregates to the NC surfaces or forms small CuO domains under O 2 -exposure. Our results thus indicate that the Cu mobility promotes segregation and formation of CuO along with the formation of a monometallic phase, which ultimately changes the resulting active surface sites of the nanocatalyst. Understanding the dynamical structure–property relations of nanocatalysts is key to enable rational design of efficient and robust catalysts for controlled catalytic reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

RCCI Combustion Regime Transitions in a Single-Cylinder Optical Engine and a Multi-Cylinder Metal Engine

We present that Reactivity Controlled Compression Ignition (RCCI) is an approach to increase engine efficiency and lower engine-out emissions by using in-cylinder stratification of fuels with differing reactivity (i.e., autoignition characteristics) to control combustion phasing. Stratification can be altered by varying the injection timing of the high-reactivity fuel, causing transitions across multiple regimes of combustion. When injection is sufficiently early, combustion approaches a highly-premixed autoignition regime, and when it is sufficiently late it approaches more mixing-controlled, diesel-like conditions. Engine performance, emissions, and control authority over combustion phasing with injection timing are most favorable in between, within the RCCI regime.To study charge preparation phenomena that dictate regime transitions, two different optical diagnostics are applied in a single-cylinder heavy-duty optical engine, and conventional engine diagnostics are applied in a multi-cylinder, light-duty all-metal engine. Both engines are operated with iso-octane and n-heptane as the low- and high-reactivity fuels, respectively. The iso-octane fuel fraction delivers 80% of the total fuel energy, the global equivalence ratio is 0.35, and no exhaust gas recirculation is used. In the optical engine, single-shot, band-pass infrared (IR) imaging of emission near 3.3 microns measures thermal C-H stretch-band emission of hot fuel vapor and intermediate combustion products, providing qualitative information about the fuel-vapor distribution and ignition locations during low-temperature heat release. Additionally, high-speed 7.2 kHz visible-light imaging of natural luminosity, optimized to detect chemiluminescence, indicates the spatial and temporal evolution of high-temperature heat release and combustion. Similar combustion regimes are observed for both engine platforms, allowing an opportunity for optical engine data to provide insight into fundamental phenomena affecting regime ranges and transitions in production engines. Key findings from imaging diagnostics indicate that at the late-injection limit of RCCI control authority, low-temperature ignition occurs when clearly identifiable jet structures are still intact, and during high-temperature combustion there is prevalent and persistent soot incandescence representative of locally mixing-limited (i.e., fuel-rich) combustion. Finally, at the early-injection limit of RCCI control, observed stratification during low-temperature ignition is subtle; however, high-temperature combustion still occurs sequentially from the bowl rim radially inwards.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Data from: Nitrous oxide emissions during establishment of eight alternative cellulosic bioenergy cropping systems in the North Central United States

Greenhouse gas (GHG) emissions from soils are a key sustainability metric of cropping systems. During crop establishment, disruptive land-use change is known to be a critical, but under reported period, for determining GHG emissions. We measured soil N2O emissions and potential environmental drivers of these fluxes from a three-year establishment-phase bioenergy cropping systems experiment replicated in southcentral Wisconsin (ARL) and southwestern Michigan (KBS). Cropping systems treatments were annual monocultures (continuous corn, corn–soybean–canola rotation), perennial monocultures (switchgrass, miscanthus, and poplar), and perennial polycultures (native grass mixture, early successional community, and restored prairie) all grown using best management practices specific to the system. Cumulative three-year N2O emissions from annuals were 142% higher than from perennials, with fertilized perennials 190% higher than unfertilized perennials. Emissions ranged from 3.1 to 19.1 kg N2O-N ha−1 yr−1 for the annuals with continuous corn > corn–soybean–canola rotation and 1.1 to 6.3 kg N2O-N ha−1 yr−1 for perennials. Nitrous oxide peak fluxes typically were associated with precipitation events that closely followed fertilization. Bayesian modeling of N2O fluxes based on measured environmental factors explained 33% of variability across all systems. Models trained on single systems performed well in most monocultures (e.g., R2 = 0.52 for poplar) but notably worse in polycultures (e.g., R2 = 0.17 for early successional, R2 = 0.06 for restored prairie), indicating that simulation models that include N2O emissions should be parameterized specific to particular plant communities. Our results indicate that perennial bioenergy crops in their establishment phase emit less N2O than annual crops, especially when not fertilized. These findings should be considered further alongside yield and other metrics contributing to important ecosystem services.

09 BIOMASS FUELS↗
NASA NTRS1995

Scalability of Parallel Spatial Direct Numerical Simulations on Intel Hypercube and IBM SP1 and SP2

The implementation and performance of a parallel spatial direct numerical simulation (PSDNS) approach on the Intel iPSC/860 hypercube and IBM SP1 and SP2 parallel computers is documented. Spatially evolving disturbances associated with the laminar-to-turbulent transition in boundary-layer flows are computed with the PSDNS code. The feasibility of using the PSDNS to perform transition studies on these computers is examined. The results indicate that PSDNS approach can effectively be parallelized on a distributed-memory parallel machine by remapping the distributed data structure during the course of the calculation. Scalability information is provided to estimate computational costs to match the actual costs relative to changes in the number of grid points. By increasing the number of processors, slower than linear speedups are achieved with optimized (machine-dependent library) routines. This slower than linear speedup results because the computational cost is dominated by FFT routine, which yields less than ideal speedups. By using appropriate compile options and optimized library routines on the SP1, the serial code achieves 52-56 M ops on a single node of the SP1 (45 percent of theoretical peak performance). The actual performance of the PSDNS code on the SP1 is evaluated with a "real world" simulation that consists of 1.7 million grid points. One time step of this simulation is calculated on eight nodes of the SP1 in the same time as required by a Cray Y/MP supercomputer. For the same simulation, 32-nodes of the SP1 and SP2 are required to reach the performance of a Cray C-90. A 32 node SP1 (SP2) configuration is 2.9 (4.6) times faster than a Cray Y/MP for this simulation, while the hypercube is roughly 2 times slower than the Y/MP for this application. KEY WORDS: Spatial direct numerical simulations; incompressible viscous flows; spectral methods; finite differences; parallel computing.

Joslin, Ronald D.↗
DOE OSTI2018

Assessing I 2 S-LWR economic competitiveness using systematic differential capital cost evaluation methodology

One of the major factors impeding nuclear power plant (NPP) construction is their economics. In this study, a systematic differential economics evaluation approach was developed through the use of the Code of Accounts guidelines to assess the costs of nuclear power plants. The methodology, entirely based on publicly available data, may serve as a template to evaluate direct costs for reactors of any size and design at any stage of developments. In particular, this approach was used to assess the costs of the Integral Inherently Safe Light Water Reactor (I 2 S-LWR). The I 2 S-LWR is a design concept of a large (~1000 MWe) light water reactor. One of its key design features promoting inherent safety is implementation of an integral primary circuit configuration, which however necessitates a compact design of the core and primary circuit components. Through the methodology here presented, a representative loop PWR design was taken as a reference and the differential cost was estimated for each individual account based on the design difference, or similarity. Cost scaling techniques were applied to the accounts representing systems that differ from the ones of the reference PWR. Cost estimating techniques were used to evaluate cost of innovative components that are not part of standard PWR designs. By evaluating the cost difference of the I 2 S-LWR from the standard PWR, rather than the absolute cost, the uncertainty in the estimate is reduced. A similar approach was used by ORNL to estimate the cost of a Fluoride-salt High-temperature Reactor (FHR). A traditional four-loop PWR plant with a core thermal power of 3417 MWth (1144 MWe) was selected as the reference. Costs for that plant were prepared in 1978 by the Department of Energy (DOE) Energy Economics Data Base (EEDB), averaging actual cost incurred in the construction of several nuclear power plants (NPP), itemized with a great level of detail according to the Code of Accounts. This best estimate costs are denoted PWR12-BE. For each account, the cost of equipment, site labor and site material is provided. Industry experts at Westinghouse Electric Company performed a “sanity check” of the cost items, adjusting the cost of several items to match the current market and supply chain data. The detailed cost assessment of I 2 S-LWR was performed, systematically analyzing cost for each account, and applying the differential economics approach. First, Relative importance of each account, i.e., its contribution to the total cost was established, to help focus analysis on the most significant contributors. Moreover, the accounts describing components that are different than that of the PWR12-BE were identified. The integral configuration of the reactor has important implications on the cost of the reactor plant equipment (accounts 22x). Turbine generator equipment (Accounts 23x) is not believed to be much different than that of the reference design. I 2 S-LWR structures (Accounts 21x) mainly differ from that of a standard LWR as several buildings (containment building, shield building, annex building, waste processing building, fuel storage building) are integrated into a single building (nuclear island). Yardwork has a higher cost for the I 2 S-LWR, as the NI is partially below grade. On the other hand, due to its compact Nuclear Island footprint, I 2 S-LWR facilitates (and includes in its reference version) the use of seismic isolators, which contribute to reducing the direct cost. The total capital investment cost (TCIC), on the $/kW basis, of I 2 S-LWR is 5.84% lower than that of PWR12-BE, in spite of the lower power output of I 2 S-LWR. However, for the Western US (0.7 g), benefits of the seismic isolation are more pronounced, and the I 2 S-LWR total capital investment cost is 13.02% lower than that of PWR12-BE. If the I 2 S-LWR is compared to a PWR10-BE (traditional loop design, but scaled to the same power level as I 2 S-LWR), the savings are even higher, in the range 11.12%–17.89%. The analysis indicates that I 2 S-LWR has potential to offer an economically attractive design, with TCIC lower than that of a nuclear power plant based on a traditional loop PWR design. In other words, I 2 S-LWR design offers significantly enhanced safety, while at the same time improving economics. The differential economics approach developed in this paper can be used in identifying changes in cost of key components in order to improve the economics of a nuclear reactor design. The method can also help compare the economics of advanced Generation IV reactors and innovative water-cooled SMR (Small Modular Reactors) with respect to standard LWR technologies. In summary, the differential economics approach and can be used as a tool capable of helping stakeholder decisions.

Economic↗
DOE OSTI2026

The effect of relative humidity and temperature on the response of stomatal conductance to vapor pressure deficit in tropical trees

Understanding how leaf gas exchange responds to changes in vapor pressure deficit (VPD) is key to predicting tropical forest resilience to climate change. Stomata regulate leaf water and CO2 diffusion, and respond to changes in temperature and relative humidity (RH), two drivers of VPD. At high temperatures, the cuticular pathway may also become significant and participate in the overall leaf conductance. Here, we measured gas exchange under light and dark conditions to investigate the stomatal and cuticular responses to temperature and RH on detached branches in five tropical tree species. Leaf conductance in the dark, when stomata are essentially closed, was not markedly impacted by temperature and RH, suggesting a minimal response of the cuticular pathway to these conditions. We compared six steady-state conductance models incorporating different effects of photosynthesis and evaporative demand on stomatal control. All models performed well (residual standard deviation, σ, < 0.025 mol m-2 s-1), but the best-fitting model (σ = 0.017 mol m-2 s-1) used a nonlinear relationship between photosynthesis and stomatal conductance and incorporated RH rather than vapor pressure difference. All models overestimated the steady-state conductance at high RH. Furthermore, leaf conductance immediately increased after a decrease in RH (wrong-way response), but not after an increase in leaf temperature. This suggests that the mechanisms underlying stomatal response to VPD need further investigation. The non-linear coupling between photosynthetic rate and stomatal conductance indicates a sharper physiological response than previously acknowledged.

Lamour, Julien↗
DOE OSTI2019

Performance Assessment for Closure of the Calcined Solids Storage Facility at the INL Site - 19289

The Calcined Solids Storage Facility is composed of six discrete stainless steel 'bin sets' at the Idaho Nuclear Technology and Engineering Center at the INL Site. Approximately 4,440 m{sup 3} of the dry, granular calcine waste is stored in the facility. Closure of the facility will entail removal of the calcine waste followed by grouting. A 5-cm thick residual amount of calcine was assumed to remain at the bottom of the bins. Important radionuclides in the residual layer for the groundwater pathway were identified as the fission and activation products Tc-99, Se-79, I-129, Cs-135, H-3, and actinides Pu-239, and Pu-240. The stainless-steel bins prevent near-term release of grouted residual calcine waste to the environment. Future releases were conservatively based on the corrosion rate of the weld seams on the stainless-steel bins, which site-specific studies measured mean tunnel corrosion rates of 0.0132 mm/yr with a coefficient of variation of 0.333. Based on tunnel corrosion rates, mean bin hydrologic containment times were estimated to be between 238 years and 1,191 years, depending on the thickness of the bin. Any breach in the weld seam was assumed to result in water flow and radionuclide leaching through the bin. The structural integrity of the bin was assumed to be controlled by the general stainless-steel corrosion rate, which was much slower (3.5 x 10{sup -5} mm/yr), resulting in structural integrity times between 24,000 years to over 100,000 years. A mixing-cell model was used to compute water flow and transport through the hydrologically failed bins and the vadose zone. Credit was taken for the geochemical properties of the grout used to fill the bins at closure, which significantly slows the releases from the bins for key radionuclides like Tc-99. A semi-analytical model for three-dimensional dissolved-phase transport in an aquifer of constant unidirectional flow, infinite length and width, and finite thickness was used to compute concentrations in the aquifer across the model domain for a time varying source. Cumulative impacts from all bin sets were calculated by summation across the bin set sources that were superimposed on a uniform Cartesian grid. Effective doses were calculated for direct groundwater ingestion from wells located 100-m downgradient from each of the bin sets and ingestion of meat, milk, and vegetables irrigated with water derived from the well. Intruder doses were based on a well drilled through the grouted waste and cuttings spread around a home site after a 500-year institutional control period. Peak doses during the 1,000-year compliance period were less than 5% of the 250 μSv/yr (25 mrem/yr) performance objective and intruder doses were generally less 5% of the of the 5000 μSv/yr (500 mrem) and 1000 μSv/yr (100 mrem) performance objective for acute and chronic intruder exposure, respectively. Groundwater concentrations were all less than the maximum contaminant limits. In all cases, doses were highest for the oldest bin set because, compared to the other bin sets, it had the highest radionuclide concentrations in the calcine waste. The performance assessment results indicate that performance objectives can be met leaving considerably more than 5-cm of residual calcine waste in the bin sets. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Structure and dynamics of ethane confined in silica nanopores in the presence of CO 2

Fundamental understanding of the subcritical/supercritical behavior of key hydrocarbon species inside nano-porous matrices at elevated pressure and temperature is less developed compared to bulk fluids, but this knowledge is of great importance for chemical and energy engineering industries. This study explores in detail the structure and dynamics of ethane (C 2 H 6 ) fluid confined in silica nanopores, with a focus on the effects of pressure and different ratios of C 2 H 6 and CO 2 at non-ambient temperature. Quasi-elastic neutron scattering (QENS) experiments were carried out for the pure C 2 H 6 , C 2 H 6 :CO 2 = 3:1, and 1:3 mixed fluids confined in 4-nm cylindrical silica pores at three different pressures (30 bars, 65 bars, and 100 bars) at 323 K. Two Lorentzian functions were required to fit the spectra, corresponding to fast and slow translational motions. No localized motions (rotations and vibrations) were detected. Higher pressures resulted in hindrances of the diffusivity of C 2 H 6 molecules in all systems investigated. Pore size was found to be an important factor, i.e., the dynamics of confined C 2 H 6 is more restricted in smaller pores compared to the larger pores used in previous studies. Molecular dynamics simulations were performed to complement the QENS experiment at 65 bars, providing supportive structure information and comparable dynamic information. The simulations indicate that CO 2 molecules are more strongly attracted to the pore surface compared to C 2 H 6 . The C 2 H 6 molecules interacting with or near the pore surface form a dense first layer (L1) close to the pore surface and a second less dense layer (L2) extending into the pore center. Both the experiments and simulations revealed the role that CO 2 molecules play in enhancing C 2 H 6 diffusion (“molecular lubrication”) at high CO 2 :C 2 H 6 ratios. The energy scales of the two dynamic components, fast and slow, quantified by both techniques, are in very good agreement. Herein, the simulations identified the fast component as the main contributor to the dynamics. Molecule motions in the L2 region are mostly responsible for the dynamics (fast and slow) that can be detected by the instrument.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Building Towards Discovery: Preparing for New Physics at the LHC [Final papers]

Particle physics today is at a crossroads. The Standard Model (SM) has survived four decades of experimental scrutiny and spurred multiple landmark discoveries, culminating with the 2012 discovery of the Higgs boson at the Large Hadron Collider (LHC). Yet we know that this model is incomplete. We live in a universe dominated by matter and energy unaccounted for by the SM– and the Higgs boson itself is improbably light. It falls to the current generation of high-energy physicists to go beyond the model and enter a new era of discovery. Andeen is leading a new research group at the University of Texas at Austin (UT-Austin) that is endeavoring to reveal novel physical phenomena through the discovery of new particles with the ATLAS detector at the LHC. A key element of our experience thus far has been collaborating closely with theorists to identify both interesting new physics models. In addition we work closely with electrical engineers in detector development. Our approach is therefore unique in its integration of theory, analysis and instrumentation, and is encapsulated in a three-pronged strategy. First is the essential task of analyzing our rapidly expanding dataset. I am directing my group in searches for vector-like quarks (VLQs). Should they exist, these hypothetical particles would indicate physics scenarios beyond the SM. Experimental constraints suggest VLQs decay preferentially to a third generation quark and a Higgs, W or Z boson. Today at 13 TeV, both multi-lepton (electron and muon) and jet substructure signatures are sensitive to identifying the VLQ decay products. The large Run 2 dataset (collected through 2018) of up to 150 fb -1 will allow us to simultaneously use multi-lepton signatures with jet-substructure in searches for new physics. UT-Austin is well positioned to be a leader in this area. Prof. P. Onyisi’s postdoctoral researchers and graduate students are searching for ttH signatures in three- and four-lepton channels and we benefit from their experience. We are also aided by the availability of the Texas Advanced Computing Center, which provides us with easy access to several high performance computing (HPC) systems. My previous experience in VLQ searches propels the work today. I have published both the first investigation into the single production of top partners (signatures of composite Higgs Models) of any LHC experiment 1 as well as one of the first analyses utilizing jet-substructure techniques to search for the single production of vector-like quarks. 2 Adding to this is my group’s work with the Liquid Argon (LAr) calorimeter, the primary instrument we use in detecting electrons. Second, my group is contributing to the operations of the LAr calorimeter while preparing to install and commission new electronic hardware (the Phase 1 upgrade) to this crucial component of the ATLAS detector. I have played a leading role in the development of a critical, radiation-hard, high-speed Analog-to-Digital Convertor (ADC) that is essential inselecting data collected by the LAr calorimeter. 3 This upgrade will improve the e!ciency with which we can select events in our detector. Postdoctoral researcher N. Nikiforou (based at CERN May 2016 onward) and graduate students (one based at CERN from the start of 2018 onward, with one additional graduate students from summer 2018) are growing our already deep experience in the operation of the LAr calorimeter to prepare for installation and commissioning of the new trigger readout in 2018-2019. My group will then be positioned to be the first to exploit the potential of the improved triggers in our multi-lepton searches for new physics. Third, a suite of preparations for a major detector upgrade, scheduled to be completed in 2024, are underway. My group is building hardware that will improve the electronic readout of the ATLAS detector. I am partnering with a group in the Electrical and Computer Engineering (ECE) Department at UT-Austin (Prof. N. Sun) to employ his work at the cutting edge of ADC research. We will support an ECE grad student for the layout of this design, and collaborate with engineering groups at Nevis Laboratory and the Electrical Engineering Department (Prof. P. Kinget) at Columbia University to integrate our ADC with gain selection circuits. We will provide this critical component of the ASIC at the challenging boundary of the analog and digital signals in the LAr calorimeter readout chain. Furthermore UT-Austin will lead the testing of this device during development and production (approximately 55,000 four-channel chips). This effort compliments my work as the deliverables manager for the LAr front-end ASICs for the US ATLAS HL-LHC project and strengthens the US commitment to that upgrade.In so doing, my group at the UT-Austin will be at the forefront of efforts to probe the structure of the universe to an unmatched degree both at the current LHC and with its future upgrades. Through both the ongoing analysis of data at the ATLAS detector and improvements to the detector itself, an answer to what lies beyond the SM may come within our grasp. My background in instrumentation and analysis allows my group to establish a singular research effort on the ATLAS experiment. In addition to answering fundamental questions about the subatomic world, the technologies developed could advance the broader scientific community and result in valuable spin-offs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

AI-Enabled Discovery and Physics-Based Optimization of Energy Efficient Processing Strategies for Advanced Turbine Alloys (Final Technical Report)

In this project, the multi-organizational team of academic and industrial researchers from the University of Kentucky an aerospace and energy generation OEM partner has leveraged novel Digital Process Twin (DPT) models of process/structure interactions (i.e., process-induced surface integrity) to advance a paradigm of fully integrated computational materials engineering (ICME). Using efficient process models as the core of a digital process simulator for a reinforcement learning algorithm, the team has integrated industrial data and metrics of structure/performance/energy relationships and manufacturing-related energy metrics to optimize dynamic processing parameters for significantly improved life-cycle energy efficiency of advanced γ-TiAl low-pressure turbine (LPT) alloys, as indicated by a set of design relevant parameters (e.g., residual stresses and scrap rate). The key objective and anticipated outcome of the project was at least a 10% reduction in life-cycle embodied energy for a recently developed, γ-TiAl low-pressure turbine (LPT) alloy and nickel-based superalloy Inconel 718, through the adoption of the proposed AI-enabled process optimization approach. The final project outcomes significantly exceeded this original target, realizing manufacturing-related energy efficiency improvements of more than 130% for TiAl and up to 80% for Inconel 718. Rather than following the prevailing and highly inefficient empirical paradigm, the proposed study demonstrated the feasibility of adopting a digital, physics-based process design and optimization paradigm. The recurring need for manual intervention, rework, reinspection causes significant production bottlenecks and unnecessary expense associated with delivering the requisite component quality. The OEM partner, and turbine industry in general, expect to reap significant cost and resource savings if an AI-optimized set of parameters can be applied to specific machining operations. The technical scope of the proposed project involved the paving of a realistic path towards model-based and AI-enabled Integrated Computational Materials Engineering (ICME), and away from inefficient empirical process optimization and legacy manufacturing practices, which are no longer able to efficiently process novel high-performance turbine alloy materials. The project team will address the fundamental knowledge gap that currently exists within the ICME paradigm with respect to the process/structure/performance/energy impacts of finishing processes. While significant resources have been devoted to the ‘early stages’ of manufacturing, such as alloy design, primary and secondary processing, finishing processes have not been adequately integrated within ICME. To provide an actionable path towards model-based finishing process design (e.g., machining, burnishing, grinding, polishing), we will employ a novel AI-enabled process optimization paradigm, based on a computationally efficient, physics-based process simulator. Through limited experimental work to calibrate and validate our process simulator model via an advanced in-situ characterization technique and process optimization via reinforcement learning, the project will seek to demonstrate a viable alternative to the inefficient ‘legacy’ processing strategies, empirical testing and broad scope machining learning approaches, all of which fail to adequately consider complex process physics. The project team has identified an intermetallic γ-TiAl LPT alloy, which is currently being used as part of the OEM partner’s advanced gas turbine designs. This particular alloy poses significant manufacturing challenges during finishing operations, which limit the degree to which the current turbine design can be manufactured in an energy- and cost-efficient manner. Empirical testing and numerical modeling efforts to optimize processing parameters for γ-TiAl have not been able to resolve these manufacturing challenges, so the proposed physics-based AI-enabled optimization technology would offer a truly novel and transformative capability. The multi-organizational team of academic and industry experts from the UKY and the OEM partner will work together closely to demonstrate the analytical and experimental critical function and characteristic proof of concept of this novel approach.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Incorporation of aerosol into the COSPv2 satellite lidar simulator for climate model evaluation

Abstract. Atmospheric aerosol has substantial impacts on climate, air quality and biogeochemical cycles, and its concentrations are highly variable in space and time. A key variability to evaluate within models that simulate aerosol is the vertical distribution, which influences atmospheric heating profiles and aerosol–cloud interactions, to help constrain aerosol residence time and to better represent the magnitude of simulated impacts. To ensure a consistent comparison between modeled and observed vertical distribution of aerosol, we implemented an aerosol lidar simulator within the Cloud Feedback Model Intercomparison Project (CFMIP) Observation Simulator Package version 2 (COSPv2). We assessed the attenuated total backscattered (ATB) signal and the backscatter ratios (SRs) at 532 nm in the U.S. Department of Energy's Energy Exascale Earth System Model version 1 (E3SMv1). The simulator performs the computations at the same vertical resolution as the Cloud-Aerosol Lidar with Orthogonal Polarization (CALIOP), making use of aerosol optics from the E3SMv1 model as inputs and assuming that aerosol is uniformly distributed horizontally within each model grid box. The simulator applies a cloud masking and an aerosol detection threshold to obtain the ATB and SR profiles that would be observed above clouds by CALIOP with its aerosol detection capability. Our analysis shows that the aerosol distribution simulated at a seasonal timescale is generally in good agreement with observations. Over the Southern Ocean, however, the model does not produce the SR maximum as observed in the real world. Comparison between clear-sky and all-sky SRs shows little differences, indicating that the cloud screening by potentially incorrect model clouds does not affect the mean aerosol signal averaged over a season. This indicates that the differences between observed and simulated SR values are due not to sampling errors, but to deficiencies in the representation of aerosol in models. Finally, we highlight the need for future applications of lidar observations at multiple wavelengths to provide insights into aerosol properties and distribution and their representation in Earth system models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

CO 2 Adsorption and Hydrogenation on Inverse InO x /Cu(111) Catalysts: Active Role of the Oxide–Metal Interface

The direct conversion of carbon dioxide (CO 2 ) into methanol via hydrogenation is essential for industrial applications. Recent studies on catalysts that contain an inverse oxide/metal configuration have shown very good catalytic performance for the CO 2 hydrogenation to methanol process. Here, in this study, we investigated the behavior of indium oxide-Cu(111) interfaces under pure CO 2 and CO 2 /H 2 mixtures using synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS). Initially, a single layer of copper oxide (Cu x O) was grown on the Cu(111) surface by controlled oxidation. On this surface, indium was deposited at room temperature. Oxygen atoms transferred from Cu x O/Cu(111) to the indium metal upon deposition, forming In-O-Cu bonds and active interfaces. Although Cu(111) is not very active for the binding and activation of CO 2 , the formed InO x -Cu(111) interfaces had no problem adsorbing and dissociating the molecule at room temperature. Reaction of CO 2 with H 2 on InO x -Cu(111) yielded surface-bound H 3 CO, CO 2 δ− , CO 3 , and CH x species that are typical intermediates in the production of methanol and other oxygenates. The InO x -Cu(111) interface underwent dynamic chemical changes under reaction conditions, forming In-Cu alloys at low indium coverages (< 0.05 monolayer), while at higher indium coverages a mixture of an In-Cu and InO x was detected in XPS. These findings indicate that InO x /In-Cu interfaces can play a key role in processes aimed at the trapping and valorization of CO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nuclear Thermal Energy Storage Configurations for Industrial Combined Heat and Power Supply: Conceptual Study and Engineering Designs

The industries examined in this report primarily rely on moderate-temperature heat provided by gas- or coal-fired boilers and combined heat and power (CHP) plants, delivered through standard process steam systems. High-temperature energy demands are often industry-specific and typically exceed the capabilities of high-temperature gas-cooled reactors (HTGRs). While it is technically feasible to replace process steam from fossil-based heat sources with nuclear energy, certain industries, such as methanol production and pulp and paper, face technoeconomic challenges in integrating nuclear energy without major changes or a technological shift. This is mainly due to the limited external energy demand remaining after the use of internal byproducts, waste heat recovery, and simple efficiency improvements. Achieving full decarbonization of these processes with nuclear energy would require significant technological advancements, involving experimental technology and substantial investments, making widespread adoption in existing industrial plants unlikely in the near term. This study reviews TES options in the context of enabling a flexible CHP supply while maintaining a steady nuclear heat input. Heat storage systems that interface between the reactor primary fluid and the CHP system offer superior performance and flexibility. Specifically, steam extraction downstream of the reheater with a two-tank molten-salt TES appears as the best solution regarding thermodynamic system benefits and system drawbacks. Using selected system configurations, a conceptual design of an industrial energy park was developed for industries with varying energy demands, such as steel production plants utilizing electric arc furnaces (EAFs) and chemical plants, as well as for those with constant energy demands, like petroleum refineries. This design highlights the capabilities of TES and explores its potential business cases. The study also conceptually develops the potential for integrating additional energy sources with nuclear systems through the implementation of TES. The potential of the HTGR-TES-CHP system was also evaluated considering key uncertainties such as industrial demand profiles, external grid access availability, and eligible tax credit levels, using the Holistic Energy Resource Optimization Network. Sensitivity of net present value to these uncertainties was analyzed to determine the optimal number of nuclear reactors (and CHP systems) and the suitable TES capacity. The results were interpreted from a decision-maker’s perspective, focusing on three key areas: deployment strategy (oversized units vs. undersized units with TES support), industrial process characteristics (thermal-intensive single profiles vs. electricity-intensive combined profiles), and operational goals (maximizing profits vs. minimizing natural gas (NG) consumption or external grid dependence). The optimization results indicate that the HTGR-TES-CHP system significantly reduces reliance on NG boilers for individual industrial processes by 9-60% (in NG capacity factor), with an average reduction of 38%, compared to standalone NG boiler operation case (Business As Usual [BAU]). For combined industrial processes, the reduction ranges from 37-77%, with an average of 60%. Additionally, the system greatly reduces dependence on external grids. In meeting industrial electrical demands, a 33-100% self-sufficient internal electricity supply is achieved for single industrial process, with an average of 74%, compared to the BAU scenario, where 100% of electricity is imported. For combined processes, 35-100% of internal electricity demands are met by the reactor, with an average of 73%. At last, the relative NG price levels at which the proposed HTGR-TES-CHP system can cost-effectively enter the market currently dominated by existing NG boilers were estimated. For a moderate HTGR CAPEX level ($\$$2500/kWth, $\$$6329/kWe), the analysis suggests that NG prices must be 2.5 to 7 times higher than HTGR variable operating and maintenance costs for single industrial process, and 5.5 to 9.5 times higher for a combined process scenario. Tax credit modeling shows that the Investment Tax Credit significantly reduces the price threshold needed to break even, making the system competitive with NG boilers in certain cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Characterization of the degradation of gamma-irradiated elastomers using Raman spectroscopy

This report presents key findings from Raman spectroscopic analysis of gamma-irradiated rubber samples extracted from a laminated lead-damped rubber (LDR) seismic isolation device. The samples were exposed to gamma radiation from a 60Co source in a Foss Therapy Services gamma irradiator, reaching absorbed doses up to 1600 kGy. A distinct threshold near 400 kGy was identified, beyond which significant spectral changes were observed. Two Raman peaks - at approximately 425 cm-1 and 2440 cm-1 - were tracked as a function of dose using Gaussian fitting. The 425 cm-1 peak, attributed to sulfur–sulfur (S–S) bond stretching (resulting from vulcanization of the rubber), exhibited a dose-dependent upshift, indicating radiation-induced crosslinking within the sulfur-based polymer network. Conversely, the 2440 cm-1 peak, likely associated with vibrational modes of additives or impurities, showed a downward shift with increasing dose, suggesting chain scission and degradation of non-rubber constituents. These results provide first-of-a-kind insights into the microstructural evolution of elastomers under high-dose gamma irradiation and establish a preliminary dose threshold for significant degradation. Future work will incorporate multi-modal characterization—including Fourier Transform Infrared (FTIR) spectroscopy, scanning electrom microscopy (SEM) of the rubber surface morphology, thermogravimetric analysis (TGA) to determine changes in thermal stability, and mechanical testing—to correlate molecular-level changes with macroscopic performance of these elastomers as damping media in seismic isolation devices. These findings are expected to provide regulatory guidance and design criteria for qualifying low-damping rubber seismic isolators in advanced nuclear reactor applications.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

Investigation of Thermolytic Hydrogen Generation Rate in Tank 44 Dissolved Saltcake Samples

Saltcake core samples collected from Tank 44 in 2006 were dissolved to provide material for HGR measurements applicable to F-Area dissolved saltcake material. Additionally, characterization was performed on the Tank 44 saltcake material. The following are key results from the Tank 44 saltcake characterization. The Tank 44 Upper Saltcake Composite, corresponding to the 171 to 285 inch tank level, contained by mass approximately 69% sodium nitrate, 11% sodium carbonate, 8% sodium nitrite, smaller amounts of other salts and components, and 9% unquantified (which includes water, water of hydration, oxygen/hydrogen content of oxides and hydroxides, and uncertainty). The Tank 44 Lower Saltcake Composite, corresponding to the 76 to 114 inch tank level, contained by mass approximately 49% sodium carbonate, 18% sodium nitrate, smaller amounts of other salts, at least 8% sludge, and 9% unquantified (see above). The dissolved saltcake contained free hydroxide less than quantifiable (<0.01 M) due to the limited quantity of material that could be removed from the Shielded Cells based on the sample radioactivity. Measurement by pH paper provided an approximate pH of 12. The following are key results from the Tank 44 HGR testing. During boiling at 106.7 °C, HGR for Tank 44 dissolved saltcake without added glycolate was 7.2×10 -8 ft 3 h -1 gal -1 . During boiling at 106.9 °C, HGR for Tank 44 dissolved saltcake with 1000 mg/L of added glycolate was 8.2×10 -8 ft 3 h -1 gal -1 . For the test without added glycolate, the first several HGR measurements at 70, 85, and 100 °C gave indication of the release of dissolved hydrogen and should not be used to represent the sustained thermolytic HGR for those temperatures. The measurements at boiling are the best representation of thermolysis in this testing. Carbon dioxide was observed at concentrations up to 6 vol% in the flow-system offgas for the test at boiling. Methane generation was observed at 100 °C and boiling. Methane concentration in the total gas generated during testing remained well below the lower flammability limit for methane in air. The addition of 1000 mg/L of glycolate did not have a significant impact on the hydrogen generation rates measured during this testing. The low hydroxide concentration in the Tank 44 dissolved saltcake likely influenced the relatively low thermolytic HGR and high carbon dioxide release observations in this testing. Based on the observation that methane was generated or released upon heating SRS radioactive Tank 44 waste samples to 100 °C and above, we recommend gaining a greater understanding of the cause and mechanism of its generation. First, the applicable literature should be reviewed to reveal the thermolytic methane generation mechanisms of possible methane generating species in the SRS CSTF. If warranted, a plan should be developed for simulant tests with methylated siloxanes and other applicable compounds in order to gain a better mechanistic understanding of methane generation in the SRS CSTF.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRSDate not supplied

Recent Advancements in Electrical Capacitance Mass Gauging for Cryogenic PropellantTanks

The current lack of unsettled mass gauging is a key roadblock for many space activities, such as orbital refueling, missions to the Moon and Mars, and nuclear thermal and nuclear electric propulsion technologies. Liquid can form any one of an infinite number of configurations in microgravity, such as floating in globs or accumulating on tank surfaces in discontiguous volumes, or both. Capacitive sensing requires no moving parts and dissipates close to zero heat, making it an ideal candidate for cryogenic fluid mass gauging in settled and unsettled configurations. Capacitive sensing has a history of proven use in space propellant tanks, including tanks on the space shuttle, Saturn V, and the Apollo Lunar Excursion Module. Modern capacitive sensor technology allows using the entire tank as the capacitor volume by placing electrodes on the tank walls and propellant management surfaces. Capacitance is directly related to density, and therefore to mass for fixed volumes. In this presentation, we discuss the concepts behind whole-tank capacitance mass gauging and associated engineering challenges. We describe recent efforts to develop a micro-g unsettled cryogenic mass gauge using whole-tank capacitance sensing, including the development of test beds, electronics, and algorithms. We describe several mathematical processing techniques, including empirical-based averaging, electrical capacitance volume tomography, and spatial regularization. A modeling study, performed using settled configurations in gravity and no gravity, and with a set of 100 random fluid configurations, has indicated that spatial regularization, in which capacitance measurements are weighted to account for non-uniform electric fields, yields a mass fraction accuracy of 8% for any fluid configuration. Such a sensor is expected to operate in real time with a sampling frequency of at least 1 kHz.

cryogenic↗