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DOE OSTI2018

Update on Design of 10 MWe Iron-Based Coal Direct Chemical Looping Demonstration Plant

The Coal-Direct Chemical Looping (CDCL) process is emerging as a promising technology capable of high efficiency for producing electricity with low cost for carbon capture. In the CDCL process, coal is fully combusted to form carbon dioxide (CO2) and water via reaction with Fe2O3-based oxygen-carrier particles in a moving-bed reducer reactor. During reaction with coal, the Fe2O3 is reduced to form a mixture of Fe and FeO. The reduced particles are then transported to the combustor reactor where they are re-oxidized with air. The oxidation of the Fe and FeO mixture generates heat that can be used to produce steam for power generation. Once the particles are fully regenerated, they are pneumatically recycled to the reducer reactor where another reduction-oxidation (Redox) cycle begins. The Babcock & Wilcox Company (B&W) and The Ohio State University (OSU) have been developing the CDCL technology based on iron-based metal oxide particles circulating in a moving-bed reducer coupled with an entrained-flow combustor. As part of a Phase I effort of a DOE-sponsored project, B&W identified scale-up technology gaps for the coal-direct chemical looping reactor process, most of which fall under the moving-bed reactor design and operation. However, after the Phase I research, B&W concluded that the CDCL technology has the potential of generating electricity while meeting the DOE goals of greater than 90% CO2 capture and less than 35% increase in levelized cost of electricity (LCOE). B&W then moved to a Phase II project to design, build and demonstrate the CDCL technology at a 250 kWth capacity. B&W finished the construction and commissioning of the pilot test facility in 2017. The approach used to design a 250 kWth pilot-scale CDCL facility to investigate the technology gaps is presented. Important lessons from the commissioning activities that would transfer to commercial plant start-up are also shared. The findings from the test program are being incorporated into a Pre-FEED study for a 10 MWe large pilot demonstration. Under a separately-funded heat integration project, B&W and OSU are developing a multiphase computational fluid dynamic model (MFIX) of the combustor to quantify heat transfer to embedded steam generation surface, utilizing pinch analysis (ASPEN Energy Analyzer) to identify potential improvements of the heat integration scheme, and developing an integrated dynamic model (ProTRAX) of the steam turbine coupled with the chemical looping process to identify potential start-up and transient operation issues. Under an advanced control system for optimizing operation, B&W is supporting OSU to install a rules-based optimizer (B&W’s FocalPoint) on their 25 kWt bench-scale facility on the OSU West Campus. Finally, B&W and OSU were recently selected to perform a Phase I Feasibility study to evaluate installation of the 10 MWe pilot at the Dover Power & Light Municipal Power Plant in Dover, Ohio. The feasibility study includes compiling an Environmental Information Volume and generating a cost estimate for the design, construction and commissioning of the plant as well as lining up commitments from potential project participants and funding contributors. Updates on each project will be presented. The status of the technology development will be discussed. We focus on the progress made to date towards closing the technology gaps under each project.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2025

Investigation of fuel film formation and soot emissions in a GDI engine during cold-start with Split-injection strategies

This study investigates the impact of fuel-film formation on engine-out soot emissions in a gasoline direct injection (GDI) engine under cold-start conditions. Split-injection strategies were applied by varying the number of injections, injection duration, and total fuel quantity to affect wall wetting and control the average in-cylinder equivalence ratio. A combined experimental and numerical approach was employed to analyze fuel-film deposition, combustion efficiency, and engine-out soot and unburnt hydrocarbons (UHC) emissions. In particular, fuel film distribution estimated by means of non-reacting, 3-D, computational fluid dynamics (CFD) simulations, together with experimentally measured soot data, were used to investigate fuel film formation and its role in soot generation. In the experiments, a skip-fired engine control strategy was applied to mimic the transient nature of engine cold-start operation. The results indicate that, under the same total number of injections, increasing the average in-cylinder equivalence ratio through longer injection durations improves combustion stability, as indicated by the decrease of the coefficient of variation of IMEP n (Net Indicated Mean Effective Pressure) from 6.0 % to 0.6 %. However, this strategy leads to higher soot emissions, which increased by nearly an order of magnitude, primarily due to enhanced wall-film formation. In contrast, increasing the number of injections while maintaining a constant equivalence ratio significantly impacts fuel-film deposition and, consequently, soot emissions, with a fivefold reduction of the measured engine-out soot, decreasing from 3.5 mg to 0.7 mg. A soot-film correlation was developed and achieved a high coefficient of determination (r 2 = 0.95) and was further extended to account for spark timing effects. These findings confirm the effectiveness of split-injection for avoiding wall film formation and soot emissions, and the critical role of fuel film in soot generation, supporting the hypothesis that pool fires play a crucial role in contributing to soot formation under these cold-start conditions. In conclusion, the study also indicates the value of a predictive soot-film correlation for developing cold-start emission control strategies.

Engine Cold-start↗

DOE OSTI2015

A Research Roadmap for Computation-Based Human Reliability Analysis

The United States (U.S.) Department of Energy (DOE) is sponsoring research through the Light Water Reactor Sustainability (LWRS) program to extend the life of the currently operating fleet of commercial nuclear power plants. The Risk Informed Safety Margin Characterization (RISMC) research pathway within LWRS looks at ways to maintain and improve the safety margins of these plants. The RISMC pathway includes significant developments in the area of thermalhydraulics code modeling and the development of tools to facilitate dynamic probabilistic risk assessment (PRA). PRA is primarily concerned with the risk of hardware systems at the plant; yet, hardware reliability is often secondary in overall risk significance to human errors that can trigger or compound undesirable events at the plant. This report highlights ongoing efforts to develop a computation-based approach to human reliability analysis (HRA). This computation-based approach differs from existing static and dynamic HRA approaches in that it: (i) interfaces with a dynamic computation engine that includes a full scope plant model, and (ii) interfaces with a PRA software toolset. The computation-based HRA approach presented in this report is called the Human Unimodels for Nuclear Technology to Enhance Reliability (HUNTER) and incorporates in a hybrid fashion elements of existing HRA methods to interface with new computational tools developed under the RISMC pathway. The goal of this research effort is to model human performance more accurately than existing approaches, thereby minimizing modeling uncertainty found in current plant risk models.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Analysis of light-off during oxidation of reactant mixtures on Pt/Al 2 O 3 using micro-kinetic models

An elementary step mechanism, which accounts for adsorption, desorption and surface reaction steps is proposed for co-oxidation of CO, propylene, hydrogen and ethane on Pt/Al 2 O 3 . Parameter estimation is used to determine the kinetic parameters for these steps, which depend on platinum loading and dispersion. A micro-kinetic model is proposed for water-gas shift reaction that captures the experimental trend observed during co-oxidation of CO/H 2 . This mechanism is used to predict hysteresis features during oxidation and co-oxidation reactions. The oxidation of all the individual reactants exhibits regular hysteresis and the model predicts the experimentally observed inverse hysteresis during co-oxidation of CO and C 3 H 6 . The inverse hysteresis is caused by surface intermediates formed during C 3 H 6 oxidation. These surface intermediates block the active sites, decreasing the light-off activity of CO during ramp down. The developed micro-kinetic model can also explain steam reforming of propylene and ethane on Pt/Al 2 O 3 . We also compare the predicted hysteresis during CO oxidation by global and micro-kinetic models. The predicted ignition temperature by both global and micro-kinetic models is almost same. However, the predicted extinction temperature by the global and micro-kinetic models is rather different. This behavior is due to different rate determining step during ramp down period.

42 ENGINEERING↗

DOE OSTI2018

Aerosol Vertical Profiling at Oliktok Point (AVPOP) Field Campaign Report

Aerosols are an important component of the atmospheric system through their various impacts on climate. Notably, the largest uncertainty of the energy budget (i.e., radiative forcing estimate) is the aerosol indirect effect. Aerosol-induced microphysical modifications influence cloud lifetime and albedo. However, constraining aerosol-cloud impacts in climate models, specifically in regions such as the Arctic, remains a significant challenge due to limited observations. The efficacy of an aerosol to impact the arctic energy budget largely depends on its concentration, composition, and source. While ground-based measurements will provide a consistent, high-resolution time series of aerosol observations, the arctic atmosphere can be stratified, and thus what is observed on the ground may not be representative of the aerosol aloft. A key gap in arctic aerosol research is routine vertical profiling of abundance and source characterization. Previous work outside of the Arctic has focused on using launched or tethered balloon systems (LBS and TBS, respectively) to measure vertical profiles of aerosol size distributions and has demonstrated the utility of such observations (e.g., Hofmann et al. 1989; Hofmann 1993; Iwasaka et al. 2003; Kim et al. 2003; Tobo et al. 2007). More specifically, particle spectrometers have also been deployed via TBS systems (de Boer et al. 2018; Greenberg et al. 2009; Maletto et al. 2003; Renard et al. 2016; Wehner et al. 2007; Siebert et al. 2004) affording information on aerosol layer locations and evolution by means of multiple profiles. Filter samples for post-processing of aerosol composition and ice nucleation properties have also been conducted in mid-latitudes (Creamean et al. 2018). However, while these studies present novel measurements of aerosol vertical profiling via balloon systems, few exist to date in the Arctic. The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility TBS is composed of a variety of winches, balloons, and instrumentation that flies within ARM’s Restricted Airspace (R-2204) at the third ARM Mobile Facility (AMF3) at Oliktok Point, Alaska (Figure 1). The system payload comprises instruments that can simultaneously collect in situ data on horizontal winds, ice microphysics, turbulence, thermodynamic state, aerosols, and the cloud-top environment (https://www.arm.gov/capabilities/instruments/tbs). Recent campaigns at AMF3 have involved the use of the ARM helikite, which is a balloon-kite hybrid that uses lighter-than-air principles to obtain its initial lift and a kite to achieve stability and dynamic lift. Additional information on the specifications of the helikite TBS can be found in the ARM TBS handbook (Dexheimer 2018).

Oliktok Point, North Slope of Alaska,, tethered ba↗

DOE OSTI2025

Lipids represent a dynamic, yet stable pool of microbially-derived soil carbon

There is an emerging consensus that microorganisms are a primary source of persistent, slow-cycling soil organic matter (SOM), however which microbial residues contribute to SOM and what controls their accumulation remains unresolved. Lipids are a commonly overlooked biomolecular pool that could contribute significantly to stable SOM. While current estimates for phospholipid degradation in soils are rapid, lipids are structurally heterogeneous molecules that could turnover at different rates. Through a year-long soil incubation and compound-specific, stable isotope probing (SIP)-lipidomics, we were able to rigorously track the persistence of lipid compounds in silty and sandy switchgrass bioenergy crop soils. Here, we assessed the influence of lipid structure on soil lipid accrual and degradation as moderated by soil texture, since mineral association is presumed to be the primary mechanism for lipid persistence. After rapid incorporation of 13 C glucose into microbial biomass, we found 13 C label was retained broadly across chemically diverse lipid classes, even after one year. 13 C-labeled lipid profiles varied significantly with soil texture; however, we found no difference between sandy and silty soils in lipid retention, suggesting soil texture may only play a minor role in modulating lipid persistence. Only two lipid subclasses were found to be persistent (i.e., retention of 13 C label without significant degradation or production): phosphatidylinositol lipids and hydroxyceramide lipids, both of which are negatively charged, possibly facilitating stabilization by mineral complexation. However, several other subclasses displayed substantial ongoing production. In particular, the accumulation of triacylglycerol lipids across soil textures suggests that storage lipids may be an important component of SOC, highlighting a potential target for management strategies to promote C retention by lipid accrual. Overall, the retention for over a year of 13 C label in microbial intact lipid biomarkers reveals the importance of efficient biomass production and turnover when considering microbial C contributions to SOM.

compound-specific↗

DOE OSTI2025

In situ deformation of antigorite-olivine two-phase mixtures: Implications for dynamics and seismic anisotropy in the mantle wedge

Water released from hydrous minerals in subducting slabs reacts with the overlying plate, resulting in widespread serpentinization in the mantle wedge. Deformation of serpentinized peridotites has been invoked to explain forearc seismic anisotropy, yet studies of the mechanical properties and deformation behaviors of serpentine-bearing multiphase aggregates remain limited. Here we deformed olivine-antigorite mixtures containing 70, 50, and 20 vol.% of antigorite at 2.5 – 7.6 GPa, 673 K and strain rates of ∼10 –5 –10 –4 s –1 . Elasto-viscoplastic self-consistent simulations, constrained by synchrotron X-ray diffraction (XRD) data, were used to estimate lattice strain, stress–strain partitioning, crystallographic preferred orientations (CPO) development, and aggregate strength. Selected run products were also analyzed by electron backscatter diffraction for comparison with the CPO results obtained from XRD experiments. We found olivine transitions from A- or B-type to C-type when antigorite fraction drops to 20 vol.%, coinciding with a microstructural change from interconnected weak layers to a load-bearing framework (LBF). An additional run on a sample Atg50/Ol50 with preexisting microstructures suggested the formation of LBF was promoted by these microstructures, although the preexisting antigorite CPO has been overprinted at 20.8 % strain and could be erased completely by subsequent deformation in nature. Estimated viscosity of the two-phase mixtures suggests that low-degree serpentinization (≤20 %) in the mantle wedge may increase the strength of olivine-rich peridotite and hinder slab-mantle decoupling, whereas high-degree serpentinization (≥50–70 %) weakens the peridotite and favors decoupling if sufficient viscosity contrast (>10) develops. Seismic anisotropy shows a nonlinear dependence on antigorite fraction: antigorite CPO governs the anisotropy of the mixtures with ≥50 vol.% antigorite, whereas olivine CPO dominates at low fractions (∼20 vol.%). The presence of pre-existing microstructures reduces seismic anisotropy of the deformed mixtures, however the persistence of pre-existing CPO in actively subducting slabs remains uncertain, making their significance over geological timescales questionable.

Crystallographic preferred orientation↗

DOE OSTI2024

Timelike Compton Scattering from a longitudinally polarised target with CLAS12 at Jefferson Lab

Explorations into the internal dynamics of hadrons are constantly evolving, and the requirement for experimental results to verify theoretical models of hadron structure is paramount. A key area in this field is the study of Generalised Parton Distributions (GPDs), which are functions used to model the momenta of quarks and gluons within hadrons, and the methods to access GPDs experimentally. One such scattering process that allows access to these is Timelike Compton Scattering. TCS complements existing Deeply Virtual Compton Scattering experiments and allows investigation into the universality of GPDs through access to the real and imaginary parts of the parton helicity independent GPD Hq via beam spin asymmetries (BSA), and it provides novel access to the real and imaginary parts of the parton helicity dependent GPD ˜Hq through target polarisation asymmetries (TSA). This thesis work presents a comparative study with the first published BSA for TCS at the Thomas Jefferson National Accelerator Facility (JLab), alongside a first time extraction of a Target Spin Asymmetry with the Summer 2022 data taking run. JLab hosts the Continuous Electron Beam Accelerator Facility (CEBAF) which provides a 12 GeV electron beam to four experimental halls. Hall-B contains the CEBAF Large Acceptance Spectrometer, which took data across three run periods on a longitudinally polarised NH3 and ND3 fixed target from 2022-2023, to extract measurements of electron-proton scattering, from which a TCS signal could be extracted. The thesis discusses work done to understand and eliminate contributions from the non-/low-polarised nuclear background, testing pre-established cuts to eliminate pion background from a dilepton (e+e-) final state and modifying them as needed for the new experimental run, and attempts to hone in on a clean TCS signal from which to extract the two asymmetry observables. A comparison with existing BSA results was performed; however, the statistical errors are too large to draw a significant conclusion as to whether there is agreement across each bin. More data is needed for a multidimensionally binned extraction. A proof of principle was achieved in the TSA measurements, with two out of four kinematic bins showing preliminary agreement in shape with theoretical values. Again, the errors are significant due to the contributions from the nuclear background. To support these conclusions, a further study was done, which takes into account an estimate of the asymmetries with the full available dataset (this thesis is based only on data taken in the summer set; at the time of writing processing was still being conducted for the final two datasets), as well as an estimate including additional future experiment days that were awarded in July 2024. Additional work was done on a secondary project exploring the feasibility of measuring TCS at the upcoming Electron Ion Collider, supporting the design proposal for the detector for the first interaction region and giving a positive outlook for the future of these types of measurements beyond JLab.

Gates, Kayleigh [Univ. of Glasgow, Scotland (Unite↗

DOE OSTI2026

Synthesizing land use and demographic change in Southeast Asia’s smaller urbanized areas from 2000–2015

The majority of the human population now reside in urban areas today. The United Nations estimates that nearly half of all urban dwellers currently live in cities smaller than 500 000 persons and the majority of future urban growth will take place in Asia and Africa, likely in these smaller urban areas, not mega cities. Thus, understanding the factors that influence urban demographic trajectories in small urban areas is critical to address sustainable and equitable policy initiatives related to food security, changing climate hazard exposure, and economic opportunities. Here we focus on Southeast Asia—a region historically characterized by lower urban population proportions, yet with a rapidly shifting dynamic demographic—to examine correlates of demographic change among smaller cities. We combine two open-source satellite-informed datasets: GHS urban center database (2015) and age-sex gridded data from WorldPop to calculate socio-demographic characteristics to model drivers of change in annualized urban population growth from 2000–2015 for 505 urbanized places. We find a general pattern of decreasing dependency ratios as city-size increases for most urban areas in Southeast Asia. Higher rates of growth and more variation is observed for smaller cities—those with fewer than 300 000 persons, the lowest population limit for UN data on urbanization. When examining covariates of urban population growth, we find significant statistical associations of population change in smaller urbanized areas with climatic, economic, and land cover/land use variables, but with country-specific variations. Characterizing a continuum of urban population development in the context of changing environmental, economic and climate conditions has been an important sustainable development and equity issue for decades, but newer analysis of city-level drivers allows for systematic inquiry thus moving beyond total population counts for policy-relevant insight.

Southeast Asia synthesis↗

DOE OSTI2019

Evaluation of global simulations of aerosol particle and cloud condensation nuclei number, with implications for cloud droplet formation

A total of 16 global chemistry transport models and general circulation models have participated in this study; 14 model shave been evaluated with regard to their ability to reproduce the near-surface observed number concentration of aerosol particles and cloud condensation nuclei (CCN), as well as derived cloud droplet number concentration (CDNC). Model results for the period 2011–2015 are compared with aerosol measurements(aerosol particle number, CCN and aerosol particle composition in the submicron fraction) from nine surface stations located in Europe and Japan.The evaluation focuses on the ability of models to simulate the average across time state in diverse environments and on the seasonal andshort-term variability in the aerosol properties. There is no single model that systematically performs best across all environments represented by the observations. Models tend to underestimate the observed aerosol particle and CCN number concentrations, with average normalized mean bias (NMB) of all models and for all stations, where dataare available, of –24% and –35% for particles with dry diameters <50 and <120 nm, as well as –36% and –34% for CCNat supersaturations of 0.2% and 1.0%, respectively. Yet, they seem to behave differently for particles activating at very low supersaturations (<0.1%) than at higher ones. A total of 15 models have been used to produce ensemble annual median distributions of relevant parameters. The model diversity (defined as the ratio of standard deviation to mean) is up to about 3 for simulated N 3 (number concentration of particles with dry diameters larger than 3 nm) and up to about 1 for simulated CCN in the extra-polar regions. A global mean reduction of a factor of about 2 is found in the model diversity for CCN at a supersaturation of 0.2% (CCN 0.2 ) compared to that for N 3 , maximizing over regions where new particle formation is important. An additional model has been used to investigate potential causes of model diversity in CCN and bias compared to the observations by performing a perturbed parameter ensemble (PPE) accounting for uncertainties in 26 aerosol-related model input parameters. This PPE suggests that biogenic secondary organic aerosol formation and the hygroscopic properties of the organic material are likely to be the major sources of CCN uncertainty in summer, with dry deposition and cloud processing being dominant in winter. Models capture the relative amplitude of the seasonal variability of the aerosol particle number concentration for all studied particle sizes with available observations (dry diameters larger than 50, 80 and 120 nm). The short-term persistence time (on the order of a few days) of CCN concentrations, which is a measure of aerosol dynamic behavior in the models, is underestimated o naverage by the models by 40% during winter and 20% in summer. In contrast to the large spread in simulated aerosol particle and CCN number concentrations, the CDNC derived from simulated CCN spectra is less diverse and in better agreement with CDNC estimates consistently derived from the observations (average NMB –13% and –22% for updraft velocities 0.3 and 0.6m s –1 , respectively). In addition, simulated CDNC is in slightly better agreement with observationally derived values at lower than at higher updraft velocities (index of agreement 0.64 vs. 0.65). The reduced spread of CDNC compared to that of CCN is attributed to the sublinear response of CDNC to aerosol particle number variations and the negative correlation between the sensitivities of CDNC to aerosol particle number concentration( ∂ N d / ∂ N a ) and to updraft velocity ( ∂ N d / ∂ w ). Overall, we find that while CCN is controlled by both aerosol particle number and composition, CDNC is sensitive to CCN at low and moderate CCN concentrations and to the updraft velocity when CCN levels are high. Discrepancies are found in sensitivities ∂ N d / ∂ N a and ∂ N d / ∂ w ; models may be predisposed to be too“aerosol sensitive” or “aerosol insensitive” in aerosol–cloud–climate interaction studies, even if they may capture average droplet numbers well.This is a subtle but profound finding that only the sensitivities can clearly reveal and may explain inter-model biases on the aerosol indirect effect.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Conformational Dynamics of Bacteriochlorophyll c in Chlorosomes from the bchQ Mutant of Chlorobaculum tepidum

In contrast to the common viewpoint that bacteriochlorophyll (BChl) motion is largely absent within the chlorosome assembly, physics-based modeling points to a crucial role of the nanoscale librational motion of the macrocycle for the transfer of excitons. To elucidate this motion experimentally, compositional uniformity and high sensitivity are required. We focused on uniformly 13 C labeled chlorosome preparations from the bchQ mutant Chlorobaculum tepidum with significantly enhanced structural homogeneity. The librational motion is characterized using Rotational Echo DOuble Resonance (REDOR), and in addition, the impact of temperature on specific functionalities within BChl molecules is studied with 1-dimensional and 2-dimensional dipolar and scalar-based MAS NMR measurements. Results show the gradual freezing of the tails and side chains of the BChls with decreasing temperature. However, the librational motion analyzed by measuring the 5C–H dipolar coupling strength obtained from REDOR data sets persists at different temperatures. REDOR simulations show a close match to the experimental dephasing frequency of oscillation for a dipolar coupling strength of 17.5 ± 0.5 kHz which is considerably less than the dipolar coupling strength of 22.7 kHz in the rigid limit. Following a two-site jump model, we arrive at an estimate for BChl libration sampling at an angle of θ = 48 ± 4°, corroborating that the macrocycle indeed experiences significant librational motion on a time scale that is short compared to the NMR measurement time. This finding is in full quantitative support of the dominant rotational motion exhibited by the BChl macrocycle estimated from early MD simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Field Demonstration of The Krauklis Seismic Wave In A Novel Mva Method For Geologic CO 2 Storage

The Energy & Environmental Research Center (EERC) conducted a feasibility study of a new, low-impact geophysics monitoring method designed to incrementally track the saturation front of CO 2 injected into a reservoir. The method leverages a new way of transmitting energy from the surface to the reservoir and employs a new subsurface signal called the Krauklis wave (K-wave) and other guided waves for seismic monitoring. The EERC partnered with Seismos, Inc., the company that holds the exclusive technology license for this method, to advance development of K-wave technology, and Denbury Onshore, LLC, to field-test the system. The system was field-tested at Denbury’s Bell Creek oil field, currently undergoing CO 2 -based enhanced oil recovery (EOR) in southeastern Montana. The K-wave system uses a wellhead-mounted source to propagate energy down the wellbore in the form of a tube wave and through the well perforations into the reservoir. Part of the energy transmitted through the perforations into the reservoir converts to slow moving K-waves and/or other guided waves that are expected to propagate through the formation to neighboring wells. The propagated signal would induce tube waves in the neighboring wells that return to the surface to be recorded with a wellhead-mounted receiver. The propagation time of the signal is directly affected by the presence of CO 2 between the wells, so the difference in transit time of the returning signal between pre- and postinjection data sets could be used to help define the lateral extent of a CO 2 saturation front. Objectives of the study were to demonstrate, validate, and evaluate the K-wave method’s ability to monitor the morphology of injected CO 2 and estimate saturation distribution. Results from the demonstration were to be compared to conventional 4-D surface seismic methods, dynamic reservoir simulations, and CO 2 breakthrough data to validate the technology and provide useful information that may result in improvements. Prior to mobilizing for the full-scale K-wave baseline survey, a field test was conducted to better understand wellhead hardware configurations and test the response from the Bell Creek reservoir using three wells. Useful operational information resulted but signal from the first-generation gas release/gas injection source was not recorded in neighboring wells. After the initial field test, numerical modeling of the K-wave method was initiated using parameters specific to the Bell Creek Field. Modeling results indicated that the fundamental concepts behind the K-wave method exhibited problems and revealed a significantly greater attenuation of the signal at the wellbore perforations than expected, totaling on the order of 10-8 from source well to receiver well over a 400-m well spacing. Modeling also showed that greater source frequency bandwidth was needed to produce guided waves within a 30-foot-thick reservoir layer such as that at Bell Creek and that reservoir layer seismic velocity would need to be slower than the velocities of the bounding layers in order to act as a wave guide opposite to what exists at Bell Creek. Modeling results prompted a second field test with a stronger, second-generation displacement source developed in the interim. Concurrent with the second field test, a 3-D seismic survey was acquired to serve as a baseline for project validation and to serve as a monitor data set for the portion of the project area where CO 2 injection had already commenced. The new source was tested using a four-well geometry and failed to produce a detectable signal, which appeared to confirm modeling results and indicated that the Bell Creek Field is not an ideal site for the K-wave test. It was concluded that a source with sufficient strength and bandwidth could not be built to overcome the factors discovered by the modeling within a reasonable amount of time. Several other sites undergoing CO 2 -based EOR were also evaluated; however, none of these sites was amenable because of geology, limitations of source and receiver hardware, or the advanced state of the CO 2 flood. In addition, two other configurations of the source and receiver layout were considered; however, these design modifications either changed the scope of the project or did not meet the goals of the Carbon Storage Program. In consultation with the U.S. Department of Energy (DOE) Project Manager and Technology Manager, a no-go decision was invoked to forego additional expenditures as the technology would not meet current project objectives. Project activities to date have moved the technology forward by developing modeling equations that can be applied elsewhere, advanced the state of wellhead sensors and sources, and spurred improvements to field operations. The 3-D seismic survey in the project area and the dynamic reservoir simulations done as part of this study have provided value for ongoing and future synergistic activities at Bell Creek related to DOE carbon storage goals.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Integrating Ultra-Coarse-Grained Protein Models into Accessible Workflows for Multiscale Molecular Dynamics

To capture protein conformational transitions using molecular dynamics (MD), several simulation resolutions covering different spatial and temporal scales are typically needed. All-atom (AA) simulations provide fine resolution, but are computationally infeasible for large systems over longer durations. Coarse-grained (CG) and ultra-coarse-grained (UCG) models have a lower resolution and computational cost while still being able to conserve essential protein features. Prior work on a Multiscale Machinelearned Modeling Infrastructure (MuMMI) combined both AA and CG simulations to study RAS-RAF protein interactions, leveraging CG models for longer time scales and using AA to investigate unusual conformations in greater detail. However, MuMMI is still resource-intensive, and this study aims to maximize exploration of the protein conformational space while reducing computational cost. In this paper, we build on prior work that integrates UCG models based on heterogeneous elastic network modeling (hENM) into the MuMMI workflow. We demonstrate that UCG models enable accurate sampling of protein conformations, focusing on simulating RAS-RAF protein interactions. Using higher-resolution CG Martini simulation data, we can automatically refine intramolecular interactions in UCG models. We present a scalable Python package that uses fluctuations observed in higher-resolution CG Martini simulations to estimate bond coefficients of the UCG model. We built novel machine learning-based backmapping methods to recover more detailed CG Martini structures from UCG structures, using diffusion models to learn the mapping between scales. Finally, we present UCG-mini-MuMMI, an accessible and less compute-intensive version of MuMMI as a resource for the scientific community. Incorporating UCG models into MD studies is applicable to a broad range of systems and proteins, and our study offers insights into the advantages and limitations of these methods.

Chemical structure↗

DOE OSTI2026

Cosmological constraints from a joint DESI DR1 Full-Shape and DR2 BAO

We present a cosmological analysis combining full-shape (FS) clustering measurements from the Dark Energy Spectroscopic Instrument (DESI) DR1 with baryon acoustic oscillation (BAO) measurements from DESI DR2. To achieve a robust combination that accounts for the correlation between the two data releases, we employ the ShapeFit compression method and estimate the joint covariance using EZmocks. This compressed approach inherently mitigates the prior volume effects that have previously dominated Bayesian constraints from DESI data with minimal external priors. Consequently, we obtain — for the first time within a Bayesian framework — reliable DESI-only constraints on extensions to ΛCDM using only a Big Bang Nucleosynthesis prior on the baryon density and a wide prior on the spectral index. In flat ΛCDM, we find Ω m = 0.3035 ± 0.0085, h = 0.6876 ± 0.0059, and σ 8 = 0.822 ± 0.034. For the w 0 w a CDM dynamical dark energy model, we measure w 0 = -0.49 ± 0.25 and w a = -1.52 ± 0.77, improving constraints by ∼ 30% relative to the analogous DR1 measurement and reducing the discrepancy with ΛCDM to 1.4σ when compared to BAO only analyses. We also report competitive limits on the sum of neutrino masses and spatial curvature. This work demonstrates that the ShapeFit compression provides a prior-robust and computationally efficient pathway to constrain beyond-ΛCDM physics with large-scale structure.

baryon acoustic oscillations↗

DOE OSTI2017

Contaminant Leaching From Intact Saltstone Monoliths - 17517

At the Department of Energy's (DOE's) Savannah River Site (SRS) chemically reducing materials, such as blast furnace slag (BFS), are added to grout formulations mixed with low-level radioactive salt solution in order to enhance the attenuation of redox sensitive contaminants (e.g., technetium-99 (Tc-99)). The resulting cementitious material, known as saltstone, is deposited in a series of concrete vaults for permanent disposal at the Saltstone Disposal Facility (SDF). Under oxidizing conditions, Tc persists as an anion in the +7 oxidation state, i.e., pertechnetate (TcO{sub 4}{sup -}), with very limited retention generally associated with amphoteric soil oxides. However, Tc(VII) is subject to chemical reduction to the +4 oxidation state, which is less soluble and mobile in the environment. Thus, chemically reducing grouts provide both a physical (i.e., low saturated hydraulic conductivities (K{sub sat}) that limit H{sub 2}O turnover and O{sub 2} exposure) and chemical barrier (i.e., residual reductive capacity) to contaminant release. However, many of the previous experiments evaluating the ability of saltstone to chemically reduce and immobilize Tc have been conducted using ground saltstone materials as sorbents, a practice that is likely to reduce the moisture level in the material, enhance exposure to O{sub 2} and alter sorbent properties in an unpredictable manner. Therefore, the objective of the current study was to evaluate contaminant leaching from intact monoliths that better represent the initial physical and chemical state of saltstone within the SDF disposal units. For the current study, saltstone simulants were produced utilizing SRR prescribed formulations: initial batches were spiked with rhenium (Re) to serve as nonradioactive analog for Tc-99, and subsequent batches were spiked with Tc-99 for comparison. The relative concentrations of I, Re and Tc-99 in the salt-waste simulants were consistent with the average concentrations of I-129 and Tc-99 in the low-level feed waste. In addition, SRR retrieved intact monoliths from Saltstone Disposal Unit (SDU) Cell 2A in 2015 for testing. Contaminant mass transfer rates for Tc-99 and other contaminants from spiked saltstone simulants and actual SDF saltstone samples were assessed using EPA Method 1315, Mass Transfer Rates of Constituents in Monolithic or Compacted Granular Materials Using a Semi-Dynamic Tank Leaching Procedure. This method was recently adopted for evaluating contaminant leaching from intact monolithic materials. Given the importance of redox speciation in controlling the mobility of Tc-99, the EPA mass transfer tests for the spiked simulants were initially conducted using leachates in equilibrium with three different test atmospheres: (1) oxic, (2) anoxic, and (3) anoxic reducing. Nitrate (NO{sub 3}{sup -}) leaching was evaluated as a poorly retained waste constituent. The leaching behavior of cesium-137 (Cs-137), representing about 98% of the initial radioactivity of the saltstone, was also evaluated for the SDU-extracted samples. Results from Method 1315 were also compared to a novel Dynamic Leaching Method (DLM) in which a flexible-wall permeameter was used to achieve saturated leaching under an elevated hydraulic gradient in an effort to evaluate the persistence of reductive capacity and subsequent changes in contaminant partitioning within intact saltstone monoliths. The composition of the chemical leachates from both tests was thoroughly analyzed in an effort to identify potential solid phases controlling contaminant partitioning through geochemical modeling. For the EPA 1315 tests using spiked simulants, Re leaching rates (and other poorly sorbing contaminants like NO{sub 3}{sup -} and iodine), as indicated by high effective diffusivities (D{sub e}) and low leachability indices (i.e. LI = - log[D{sub e}]), were much higher than Tc-99, which was attributed to poor initial reduction and/or rapid oxidation of Re, indicating that Re is a poor chemical analog for evaluating Tc partitioning under reducing conditions. Technetium-99 leaching rates for the spiked saltstone samples also appeared to be sensitive to the estimated reduction capacity of the dry feed materials used in making grout, a characteristic that can vary between different BFS sources. Technetium-99 leaching rates for the intact saltstone samples in the EPA 1315 test were quite similar, with less variability between the three test samples. This may be indicative of the longer curing time before the SDF samples were tested (∼3 years). Somewhat surprisingly, the leaching rates for Cs-137 from the SDF samples were generally lower than the poorly sorbing contaminants, NO{sub 3}{sup -} and iodine. For the DLM tests, Re leaching from spiked saltstone was much higher than observed for Tc-99, with rates similar to that of non-reactive grout constituents, consistent with EPA 1315 leaching rates. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Multi-arrival infrasound from meteoroids: Fragmentation signatures versus propagation effects in a fine-scale layered atmosphere

Infrasonic signatures of meteoroid fragmentation are frequently ambiguous: do multiple arrivals signify a complex breakup or merely the distorting effects of a layered atmosphere? Resolving this ambiguity is critical for accurate energy estimates and source reconstruction. In this study, we address this challenge by analyzing a unique regional dataset of well-constrained meteoroid events observed by the Southern Ontario Meteor Network and the co-located Elginfield Infrasound Array. We employ pseudo-differential parabolic equation (PPE) simulations to quantify how fine-scale gravity-wave structures in the stratosphere and lower thermosphere modify acoustic waveforms at ranges <300 km. Our modeling reveals that while fine-scale layering can stretch signals and generate diffuse oscillatory tails, it does not produce discrete, high-amplitude pulse splitting at ranges below ∼140 km. By applying these results to the rare multi-arrival event 20060305, we demonstrate that its distinct double arrival at 100 km range is inconsistent with atmospheric multipathing and provides definitive evidence of separate fragmentation episodes. These findings establish new diagnostic criteria for separating source physics from propagation artifacts, improving the reliability of infrasound as a monitoring tool for natural bolides, space debris re-entries, and catastrophic launch failures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

COUPLING OF RELAP5-SCDAP MOD4.0 AND NEUTRONIC CODES

High-fidelity and accurate nuclear system codes play a key role in the design and analysis of complex nuclear power plants, which consist of multiple subsystems, such as the reactor core (and its fuel, burnable poisons, control elements, etc.), the reactor internal structures, the vessel, and the energy conversion subsystem and beyond to grid demand. Most commonly the interplay between these various subsystems is modeled using coupled codes, each of which represents one of the subsystems. And the most common direct coupling is that of thermal-hydraulics and neutronics codes. The subject of this paper is the coupling of codes that model not only thermal-hydraulics and neutronics, but also structural components damage. Furthermore, the neutronic component is not limited to the sole core solver. The coupled code system encompasses thermal-hydraulics, material performance of the fuel, neutronic solver, and neutronic data preparation. Thus, this paper presents a framework for coupling RELAP5/SCDAPSIM/MOD4.0 with a suite of neutron kinetics codes that includes NESTLE, DRAGON and a version of the ENDF library. The version of the RELAP5/SCDAPSIM/MOD4.0 code used in this work is one developed by Innovate System Software (ISS) as part of the international SCDAP Development and Training Program (SDTP) for best-estimate analysis to model reactor transients including severe accident phenomena. This RELAP5/SCDAPSIM/MOD4.0 code version is also capable of predicting nuclear fuel performance. It uses nodal power distributions to calculate mechanical and thermal parameters such as heat-up, oxidation and meltdown of fuel rods and control rods, the ballooning and rupture of fuel rod cladding, the release of fission products from fuel rods, and the disintegration of fuel rods into porous debris and molten material. On the neutronics side, this work uses the NESTLE and DRAGON codes. NESTLE is a multi-dimensional static and kinetic neutronic code developed at North Carolina State University. It solves up to four energy groups neutron diffusion equations utilizing the Nodal Expansion Method (NEM) in Cartesian or hexagonal geometry. The DRAGON code, developed at Ecole Polytechnique de Montreal, performs lattice physics calculations based on the neutron transport equation and is capable of using very fine energy group structures. In this work, we have developed a coupling approach to exchange data among the various modules. In the coupling process, the generated nuclear data (in fine multigroup energy structure) are collapsed down into two- or four-group energy structures for use in NESTLE. The neutron kinetics and thermal-hydraulics modules are coupled at each time step by using the cross-section data. The power distribution results of the neutronic calculations are transmitted to the thermal-hydraulics code. The spatial distribution of coolant density and the fuel-moderator temperature, which result from the thermal-hydraulic calculations, are transmitted back to the neutron kinetics codes and then the loop is closed using new neutronics results. Details of the actual data transfers will be described in the full length paper.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

North Dakota Integrated Carbon Storage Complex Feasibility Study. Final report

In spring 2017, the Energy & Environmental Research Center (EERC) initiated an effort to determine the feasibility of developing a commercial-scale CO 2 geologic storage complex able to store 50+ million tonnes (Mt) of CO 2 in central North Dakota safely, permanently, and economically. The objective was to fulfill the goals of the U.S. Department of Energy (DOE) Carbon Storage Assurance Facility Enterprise (CarbonSAFE) Initiative and address technical and nontechnical challenges specific to commercial-scale deployment of a CO2 storage project. The findings clearly show that the concept of capturing CO 2 from a lignite-fired electrical generation facility in central North Dakota and safely and permanently storing the CO 2 in the deep subsurface is indeed technically, economically, and socially feasible. This project evaluated two study areas and their respective geologic storage complexes located adjacent to separate coal-fired facilities in North Dakota: the Basin Electric Power Cooperative (BEPC)-owned Great Plains Synfuels Plant (GPSP) and the Minnkota Power Cooperative (Minnkota)-owned Milton R. Young Station (MRYS). These locations, one with CO 2 capture in place and an existing CO 2 pipeline, are bolstered by progressive North Dakota pore space ownership and long-term liability laws. These elements and a motivated team created an ideal synergistic scenario for ensuring success of the CarbonSAFE Initiative and promoting North Dakota’s statewide vision for carbon management. The project included drilling two new geologic characterization wells, integrating an existing 3-D seismic survey, creating a geologic model subsequently used for injection simulation, a risk assessment, public outreach, and generating a site development plan based on results. In addition, the performance of select National Risk Assessment Partnership tools was evaluated. The geologic characterization wells were drilled ~5600 feet deep to the Broom Creek Formation; ~350 feet of core was retrieved from each well. The core included the Broom Creek (targeted injection zone) and a portion of the overlying Opeche Shale (seal). The Flemmer-1 well, west of Beulah, North Dakota, yielded 169 feet of sandstone. The BNI-1 well located south of Center, North Dakota, yielded 124 feet of sandstone. In each case, laboratory analysis of the sandstone showed permeability in the 300–1000-mD range, with porosity of 20%–30%. The Flemmer-1 well was sited within the boundaries of an existing 3-D seismic survey. Colocating the well with the seismic survey maximized the relationship between new and legacy data and developed a first-of-its-kind interpretation of the geologic fabric of the Broom Creek. Geologic characterization data were integrated into a 5544-mi 2 geocellular model that encompassed both new wells and stratigraphy from the surface to the Amsden Formation (underlying the Broom Creek). The model was later expanded vertically to include the deeper Black Island–Deadwood interval to examine its potential viability as a storage target. The geocellular model provided the foundation for dynamic simulation of CO 2 into the Broom Creek. Results of the simulation suggest that the Broom Creek could accept the DOE target rate of 2 Mt/yr of CO 2 into as few as two wells. To bracket the expected capture from MRYS, simulations were also investigated for a 4-Mt/yr rate near MRYS. Although more wells are needed (two additional), the Broom Creek still has the storage resource to accept the CO 2 at the increased rate. A risk assessment exercise was conducted to identify and assess technical and nontechnical risks that could prevent potential candidate storage complexes within the study area from serving as commercial storage sites. The assessment identified and evaluated six technical risk categories: 1) CO 2 injectivity, 2) storage capacity, 3) lateral migration of CO 2 , 4) lateral pressure propagation, 5) vertical migration of CO 2 or formation brine, and 6) induced seismicity. Following two rounds of analysis and scoring, no risks were determined to preclude continued efforts to develop carbon capture, utilization, and storage (CCUS) in central North Dakota. The risk assessment results will be used to guide future site characterization, modeling and simulation, and monitoring activities. A specific nontechnical strategic risk based on challenges that may be realized in amalgamation of pore space resulted in vertically expanding the geologic model to incorporate the potential for stacked storage in multiple saline reservoirs. By including the Black Island–Deadwood interval (the basal sedimentary reservoir in this region), the amalgamated areal extent could be reduced by as much as 45%. Working with a smaller geographic area reduces risks and costs associated with monitoring and pore space leasing. An economic evaluation incorporating capture; transport (<5 mi); Class VI wells; permitting; and monitoring, verification, and accounting suggests implementing commercial-scale CCUS is economically attractive if the federal tax benefits of 45Q are included. This is validated by Minnkota’s continued pursuit of CO 2 capture and geologic storage at MRYS through its Project Tundra initiative, indicating that there is a business case for CCUS in central North Dakota. Currently, North Dakota is the only state with underground injection control (UIC) Class VI primacy. Built into the North Dakota Century Code is a series of regulatory requirements that guide the process to obtain a Class VI CO 2 storage facility permit. As part of this project, a site development plan was compiled to assure compliance with North Dakota’s requirements to permit a commercial-scale CO 2 storage operation and includes a prospective time line encompassing a general breakdown of activities. In total, an estimated 30 months would be needed to execute the necessary steps to attain a North Dakota CO 2 storage facility permit. Outreach was an integral part of the project and encompassed any project-related activity that had contact or exposure beyond the project team. The goals of outreach were to foster an environment from which stakeholders could make informed decisions about the project and gauge community receptiveness to a CCUS project. A consistent set of messages and outreach products were developed in conjunction with an outreach advisory board that integrated project partners and team members. To gauge public acceptability of geologically storing CO 2 , 5611 households in the project area were invited to participate in an online survey. The survey results indicate that the public attitude regarding CCUS is neutral to positive, with strong sentiment that CO 2 capture and storage may be an approach to maintain the economic vitality of the region. To achieve project objectives, critical support in the form of financial backing, engineering evaluations, site access, outreach collaboration, operations data, risk assessment/evaluation, and software access was provided by BEPC, the North Dakota Industrial Commission Lignite Research Council, ALLETE Clean Energy, BNI Energy, North American Coal Corporation, Minnkota, Prairie Public Broadcasting, Computer Modelling Group Ltd., and Schlumberger.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗