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DOE OSTI2022

A comparison of neural network architectures for data-driven reduced-order modeling

The popularity of deep convolutional autoencoders (CAEs) has engendered new and effective reduced-order models (ROMs) for the simulation of large-scale dynamical systems. Despite this, it is still unknown whether deep CAEs provide superior performance over established linear techniques or other network-based methods in all modeling scenarios. To elucidate this, the effect of autoencoder architecture on its associated ROM is studied through the comparison of deep CAEs against two alternatives: a simple fully connected autoencoder, and a novel graph convolutional autoencoder. Through benchmark experiments, it is shown that the superior autoencoder architecture for a given ROM application is highly dependent on the size of the latent space and the structure of the snapshot data, with the proposed architecture demonstrating benefits on data with irregular connectivity when the latent space is sufficiently large.

42 ENGINEERING↗

DOE OSTI2024

Nuclear Energy Cost Estimates for Net Zero World Initiative

This report provides recommended parameters for incorporating nuclear energy systems into decarbonization modeling scenarios. The values are primarily intended for the Net Zero World (NZW) Initiative but are expected to prove useful to other related efforts. Both costs and operational metrics are provided in the study. Several cost factors, namely overnight capital costs (OCC) and operational costs are taken to be country specific. OCC is defined as the value of building the reactor in one night considering all costs prior to the start of operations including fuel for the initial core load. The value assumes the build is neither a first nor a ‘Nth’ of a kind, but somewhere in between. All costs are escalated to 2022 USD values.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Sensitivity of geophysical techniques for monitoring secondary CO 2 storage plumes

For geologic carbon storage, the ability to detect secondary CO 2 plumes—defined as those CO 2 plumes accumulating outside the intended storage reservoir—is fundamental to preventing unexpected CO 2 migration into groundwater resources and for risk and liability management. Understanding the sensitivity of various geophysical methods to secondary plumes is crucial for designing cost-effective monitoring schemes. We use several modeling scenarios to demonstrate the process of assessing sensitivities and detection thresholds of three primary geophysical techniques—surface seismic, borehole-to-surface electromagnetic (EM), and surface and borehole gravity—for early detection of secondary CO 2 plumes in the post-injection phase. While seismic reflection methods are often considered in monitoring strategies to track the evolution of CO 2 plumes, they are also the most expensive. Due to cost considerations, especially for long-term post-injection monitoring, other techniques complement seismic monitoring when designing an adaptive monitoring network. Borehole-to-surface EM or surface gravity surveys are feasible for time-lapse monitoring of deep secondary CO 2 plumes. Furthermore, these surveys could be carried at intervals defined by site-specific conditions. If time-lapse EM and/or gravity surveys detect any signal responses beyond the expected change, it would trigger a need for the higher resolution seismic survey.

58 GEOSCIENCES↗

DOE OSTI2024

3D modeling of deep borehole electromagnetic measurements with energized casing source for fracture mapping at the Utah Frontier Observatory for Research in Geothermal Energy

Here, we present a 3D numerical modelling analysis evaluating the deployment of a borehole electromagnetic measurement tool to detect and image a stimulated zone at the Utah Frontier Observatory for Research in Geothermal Energy geothermal site. As the depth to the geothermal reservoir is several kilometres and the size of the stimulated zone is limited to several 100 m, surface-based controlled-source electromagnetic measurements lack the sensitivity for detecting changes in electrical resistivity caused by the stimulation. To overcome the limitation, the study evaluates the feasibility of using a three-component borehole magnetic receiver system at the Frontier Observatory for Research in Geothermal Energy site. To provide sufficient currents inside and around the enhanced geothermal reservoir, we use an injection well as an energized casing source. To efficiently simulate energizing the injection well in a realistic 3D resistivity model, we introduce a novel modelling workflow that leverages the strengths of both 3D cylindrical-mesh-based electromagnetic modelling code and 3D tetrahedral-mesh-based electromagnetic modelling code. The former is particularly well-suited for modelling hollow cylindrical objects like casings, whereas the latter excels at representing more complex 3D geological structures. In this workflow, our initial step involves computing current densities along a vertical steel-cased well using a 3D cylindrical electromagnetic modelling code. Subsequently, we distribute a series of equivalent current sources along the well's trajectory within a complex 3D resistivity model. We then discretize this model using a tetrahedral mesh and simulate the borehole electromagnetic responses excited by the casing source using a 3D finite-element electromagnetic code. This multi-step approach enables us to simulate 3D casing source electromagnetic responses within a complex 3D resistivity model, without the need for explicit discretization of the well using an excessive number of fine cells. We discuss the applicability and limitations of this proposed workflow within an electromagnetic modelling scenario where an energized well is deviated, such as at the Frontier Observatory for Research in Geothermal Energy site. Using the workflow, we demonstrate that the combined use of the energized casing source and the borehole electromagnetic receiver system offer measurable magnetic field amplitudes and sensitivity to the deep localized stimulated zone. The measurements can also distinguish between parallel-fracture anisotropic reservoirs and isotropic cases, providing valuable insights into the fracture system of the stimulated zone. Besides the magnetic field measurements, vertical electric field measurements in the open well sections are also highly sensitive to the stimulated zone and can be used as additional data for detecting and imaging the target. We can also acquire additional multiple-source data by grounding the surface electrode at various locations and repeating borehole electromagnetic measurements. This approach can increase the number of monitoring data by several factors, providing a more comprehensive dataset for analysing the deep-localized stimulated zone. The numerical analysis indicates that it is feasible to use the combination of the energized casing and downhole electromagnetic measurements in monitoring localized stimulated zone at large depths.

58 GEOSCIENCES↗

DOE OSTI2024

Divergent urban land trajectories under alternative population projections within the Shared Socioeconomic Pathways

Population change is a main driver behind global environmental change, including urban land expansion. In future scenario modeling, assumptions regarding how populations will change locally, despite identical global constraints of Shared Socioeconomic Pathways (SSPs), can have dramatic effects on subsequent regional urbanization. Using a spatial modeling experiment at high resolution (1 km), this study compared how two alternative US population projections, varying in the spatially explicit nature of demographic patterns and migration, affect urban land dynamics simulated by the Spatially Explicit, Long-term, Empirical City development (SELECT) model for SSP2, SSP3, and SSP5. The population projections included: (1) newer downscaled state-specific population (SP) projections inclusive of updated international and domestic migration estimates, and (2) prevailing downscaled national-level projections (NP) agnostic to localized demographic processes. Our work shows that alternative population inputs, even those under the same SSP, can lead to dramatic and complex differences in urban land outcomes. Under the SP projection, urbanization displays more of an extensification pattern compared to the NP projection. This suggests that recent demographic information supports more extreme urban extensification and land pressures on existing rural areas in the US than previously anticipated. Urban land outcomes to population inputs were spatially variable where areas in close spatial proximity showed divergent patterns, reflective of the spatially complex urbanization processes that can be accommodated in SELECT. Although different population projections and assumptions led to divergent outcomes, urban land development is not a linear product of population change but the result of complex relationships between population, dynamic urbanization processes, stages of urban development maturity, and feedback mechanisms. These findings highlight the importance of accounting for spatial variations in the population projections, but also urbanization process to accurately project long-term urban land patterns.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Search for resonant and nonresonant production of pairs of dijet resonances in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search for pairs of dijet resonances with the same mass is conducted in final states with at least four jets. Results are presented separately for the case where the four jet production proceeds via an intermediate resonant state and for nonresonant production. The search uses a data sample corresponding to an integrated luminosity of 138 fb$^{−1}$ collected by the CMS detector in proton-proton collisions at $ \sqrt{s} $ = 13 TeV. Model-independent limits, at 95% confidence level, are reported on the production cross section of four-jet and dijet resonances. These first LHC limits on resonant pair production of dijet resonances via high mass intermediate states are applied to a signal model of diquarks that decay into pairs of vector-like quarks, excluding diquark masses below 7.6 TeV for a particular model scenario. There are two events in the tails of the distributions, each with a four-jet mass of 8 TeV and an average dijet mass of 2 TeV, resulting in local and global significances of 3.9 and 1.6 standard deviations, respectively, if interpreted as a signal. The nonresonant search excludes pair production of top squarks with masses between 0.50 TeV to 0.77 TeV, with the exception of a small interval between 0.52 and 0.58 TeV, for supersymmetric R-parity-violating decays to quark pairs, significantly extending previous limits. Here, the most significant excess above the predicted background occurs at an average dijet mass of 0.95 TeV, for which the local and global significances are 3.6 and 2.5 standard deviations, respectively.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Search for long-lived particles produced in association with a Z boson in proton-proton collisions at $\sqrt{s}$ = 13 TeV

A search for long-lived particles (LLPs) produced in association with a Z boson is presented. The study is performed using data from proton-proton collisions with a center-of-mass energy of 13 TeV recorded by the CMS experiment during 2016–2018, corresponding to an integrated luminosity of 117 fb -1 . The LLPs are assumed to decay to a pair of standard model quarks that are identified as displaced jets within the CMS tracker system. Triggers and selections based on Z boson decays to electron or muon pairs improve the sensitivity to light LLPs (down to 15 GeV). This search provides sensitivity to beyond the standard model scenarios which predict LLPs produced in association with a Z boson. In particular, the results are interpreted in the context of exotic decays of the Higgs boson to a pair of scalar LLPs (H → SS). The Higgs boson decay branching fraction is constrained to values less than 6% for proper decay lengths of 10–100 mm and for LLP masses between 40 and 55 GeV. In the case of low-mass (≈ 15 GeV) scalar particles that subsequently decay to a pair of b quarks, the search is sensitive to branching fractions B(H → SS) < 20% for proper decay lengths of 10–50 mm. The use of associated production with a Z boson increases the sensitivity to low-mass LLPs of this analysis with respect to gluon fusion searches. In the case of 15 GeV scalar LLPs, the improvement corresponds to a factor of 2 at a proper decay length of 30 mm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

New physics at the Muon (Synchrotron) Ion Collider: MuSIC for several scales

A Muon (Synchrotron) Ion Collider (MuSIC) can be the successor to the Electron-Ion Collider at Brookhaven National Laboratory, as well as the ideal demonstrator facility for a future multi-TeV Muon Collider. Besides its rich nuclear physics and Standard Model particle physics programs, in this work we show that the MuSIC with a TeV-scale muon beam offers also a unique opportunity to probe New Physics. In particular, the relevant searches have the potential to surpass current experimental limits and explore new regimes of the parameter space for a variety of Beyond the Standard Model scenarios including: lepton-flavor violating leptoquarks, muonphilic vector boson interactions, axion-like particles coupling to photons, and heavy sterile neutrinos. Depending on the particular case, the sensitivity of the searches in the MuSIC may span a wide range of energy scales, namely from sub-GeV particles to the few TeV New Physics mediators. Our analysis demonstrates that the MuSIC can strike a powerful chord in the search for New Physics, thanks to unique combination of features that amplify its capabilities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Search for heavy Higgs bosons decaying to a top quark pair in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search is presented for additional scalar (H) or pseudoscalar (A) Higgs bosons decaying to a top quark pair in proton-proton collisions at a center-of-mass energy of 13 TeV. The data set analyzed corresponds to an integrated luminosity of 35.9 fb$^{-1}$ collected by the CMS experiment at the LHC. Final states with one or two charged leptons are considered. The invariant mass of the reconstructed top quark pair system and variables that are sensitive to the spin of the particles decaying into the top quark pair are used to search for signatures of the H or A bosons. The interference with the standard model top quark pair background is taken into account. A moderate signal-like deviation compatible with an A boson with a mass of 400 GeV is observed with a global significance of 1.9 standard deviations. New stringent constraints are reported on the strength of the coupling of the hypothetical bosons to the top quark, with the mass of the bosons ranging from 400 to 750 GeV and their total relative width from 0.5 to 25%. The results of the search are also interpreted in a minimal supersymmetric standard model scenario. Values of $m_\mathrm{A}$ from 400 to 700 GeV are probed, and a region with values of $\tan\beta$ below 1.0 to 1.5, depending on $m_\mathrm{A}$, is excluded at 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

What Can We Learn from US National Transmission Studies?

Multiple US regions have announced new electricity transmission plans, are actively revisiting the future role of transmission, and could benefit from findings from recent national-scale transmission studies. A review of seven national studies shows that significant transmission expansion is cost-optimal for serving new demand, integrating additional resources, and supporting grid reliability. A majority of the reviewed scenarios, which span a range of policy and technology assumptions, include at least a doubling of the transmission system by 2050. The national studies find substantial net system cost savings from transmission expansion and high benefit-cost ratios for transmission investments. The results are derived through multi-value, nationally coordinated, co-optimized, multi-scenario modeling, which is an approach that could yield lower-cost pathways compared to current industry planning practices.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Searches for Higgs boson production through decays of heavy resonances

The discovery of the Higgs boson has led to new possible signatures for heavy resonance searches at the LHC. Since then, search channels including at least one Higgs boson plus another particle have formed an important part of the program of new physics searches. In this report, the status of these searches by the CMS Collaboration is reviewed. Searches are discussed for resonances decaying to two Higgs bosons, a Higgs and a vector boson, or a Higgs boson and another new resonance. All analyses use proton–proton collision data collected at $\sqrt{s} = 13$ TeV in the years 2016–2018. A combination of the results of these searches is presented together with constraints on different beyond-the-standard model scenarios, including scenarios with extended Higgs sectors, heavy vector bosons and extra dimensions. Studies are shown for the first time by CMS on the validity of the narrow-width approximation in searches for the resonant production of a pair of Higgs bosons. The potential for a discovery at the High Luminosity LHC is also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Techno-Economic Analysis of decentralized preprocessing systems for fast pyrolysis biorefineries with blended feedstocks in the southeastern United States

This study evaluated the economic feasibility of fast pyrolysis biorefineries fed with blended pine residues and switchgrass in the Southeastern U.S. with different supply chain design. Previous techno-economic analyses (TEA) have focused on either blended biomass or decentralized preprocessing without investigating the impacts of varied process parameters, technology options, and real-world biomass distribution. This study fills the literature gap by modeling scenarios for different biomass blending ratios, biorefinery and preprocessing site (so-called depot) capacities, and alternative preprocessing technologies. High-resolution, real-world geospatial data were analyzed using Geographic Information Systems to facilitate supply chain design and TEA. For a decentralized system, the minimum fuel selling price (MFSP) of biofuel was 3.92–4.33 per gallon gasoline equivalent (GGE), while the MFSP for the centralized biorefinery at the same capacities ranged between 3.75–4.02/GGE. Implementing a high moisture pelleting process depot rather than a conventional pelleting process lowered the MFSP by 0.03–0.17/GGE. Scenario analysis indicated decreased MFSP with increasing biorefinery capacities but not necessarily with increasing depot size. Medium-size depots (500 OMDT/day) achieved the lowest MFSP. Here, this analysis identified the optimal blending ratios for two preprocessing technologies at varied depot sizes. Counterintuitively, increasing the proportion of higher cost switchgrass reduced the MFSP for large biorefineries (>5000 ODMT/day), but increased the MFSP for small biorefineries (1000–2500 ODMT/day). Although the decentralized systems have a higher MFSP based on current analysis, it has other potential benefits such as mitigated supply chain risks and improved feedstock quality that are difficult to be quantified in this TEA.

09 BIOMASS FUELS↗

DOE OSTI2020

Perspectives on Cobalt Supply through 2030 in the Face of Changing Demand

Lithium-ion battery demand, particularly for electric vehicles, is projected to increase by over 300% throughout the next decade. With these expected increases in demand, cobalt (Co)-dependent technologies face the risk of significant impact from supply concentration and mining limitations in the short term. In this study, increased extraction and secondary recovery form the basis of modeling scenarios that examine implications on Co supply to 2030. Demand for Co is estimated to range from 235 to 430 ktonnes in 2030. This upper bound on Co demand in 2030 corresponds to 280% of world refinery capacity in 2016. Supply from scheduled and unscheduled production as well as secondary production is estimated to range from 320 to 460 ktonnes. Our analysis suggests the following: (1) Co price will remain relatively stable in the short term, given that this range suggests even a supply surplus, (2) future Co supply will become more diversified geographically and mined more as a byproduct of nickel (Ni) over this period, and (3) for this demand to be met, attention should be paid to sustained investments in refined supply of Co and secondary recovery.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Evaluation of a New Chemical Mechanism for 2-Amino-2-methyl-1-propanol in a Reactive Environment from CSIRO Smog Chamber Experiments

Amines are considered as an emerging class of atmospheric pollutants that are of great importance to atmospheric chemistry and new particle formation. As a typical amine, 2-amino-2-methyl-1-propanol (AMP) is one of the proposed solvents for capturing CO 2 from flue gas streams in amine-based post-combustion CO 2 capture plants, and it is expected to result in AMP emission and secondary products formation in the atmosphere. However, the current knowledge of its atmospheric chemistry and kinetics is poorly understood, particularly in a reactive environment. As such, in this work we used the CSIRO smog chamber to study the photo-oxidation of AMP in the presence of VOCs–NOx surrogate mixtures over a range of initial amine concentrations. O 3 formation was significantly inhibited when AMP was added to the surrogate VOCs–NOx mixtures, implying that AMP could alter known atmospheric chemical reaction pathways and the prevailing reactivity. Simultaneously, a large amount of AMP-derived secondary aerosol was formed, with a considerably high aerosol mass yield (i.e. ratio of aerosol formed to reacted AMP) of 1.06±0.20. Based on updated knowledge of its kinetics, oxidation pathways and product yields, we have developed a new mechanism (designated as CSIAMP-19) and integrated into the Carbon Bond 6 (CB6) chemical mechanism, and evaluated it against available smog chamber data. Compared with the existing AMP mechanism (designated as CarterAMP-08), the modified CB6 with CSIAMP-19 mechanism improves prediction against AMP–VOCs–NOx experiments across a range of initial AMP concentrations, within ±10% model error for gross ozone production. Our results contribute to scientific understanding of AMP photochemistry and to the development of the chemical mechanism of other amines. The updated AMP chemical reactions scheme can be further embedded into the chemical transport model for regional modelling scenarios where AMP-related emissions are of concern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

A Particle-Based Conditional Sampling Scheme for the Simulation of Transport in Fractured Rock With Diffusion Into Stagnant Water and Rock Matrix

In situ experiments and field-scale characterization studies have pointed out that, in fractured crystalline media, groundwater flow is highly channelized. This implies that, at the scale of a single fracture, only part of the fracture surface area is in contact with flowing water, while the rest of in-plane water is essentially stagnant and can be accessed by solutes via molecular diffusion. Despite their importance for contaminant retention, to date, there are no numerical or analytical approaches that could be used to assess the implication of stagnant water zones on solute transport in realistic large-scale Discrete Fracture Network-based models. In this study, we present an efficient and flexible algorithm for the simulation of transport in fractured rock with diffusion into stagnant water and rock matrix. The algorithm is a generalization of a previously developed numerical framework for time domain particle tracking in sparsely fractured rock. The key of the generalization is that total time in fracture (τ f ) is first evaluated using a Monte Carlo sampling and then a second sampling is performed conditioned on τ f . The algorithm has been successfully validated against existing independent solutions and the implication of diffusion into stagnant water and secondary diffusion into the matrix has been assessed for a realistic modeling scenario. The results show that, due to diffusion into stagnant water, contaminants are more strongly retarded. This increased retention is more significant for sorbing species, as a larger number of sorption sites is accessible. A high sensitivity to the flowing channel/stagnant water zone geometry has also been observed.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Impacts of a Cascadia Subduction Zone Earthquake on Water Levels and Wetlands of the Lower Columbia River and Estuary

Abstract Subsidence after a subduction zone earthquake can cause major changes in estuarine bathymetry. Here, we quantify the impacts of earthquake‐induced subsidence on hydrodynamics and habitat distributions in a major system, the lower Columbia River Estuary, using a hydrodynamic and habitat model. Model results indicate that coseismic subsidence increases tidal range, with the smallest changes at the coast and a maximum increase of ∼10% in a region of topographic convergence. All modeled scenarios reduce intertidal habitat by 24%–25% and shifts ∼93% of estuarine wetlands to lower‐elevation habitat bands. Incorporating dynamic effects of tidal change from subsidence yields higher estimates of remaining habitat by multiples of 0–3.7, dependent on the habitat type. The persistent tidal change and chronic habitat disturbance after an earthquake poses strong challenges for estuarine management and wetland restoration planning, particularly when coupled with future sea‐level rise effects.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Sub-Diurnal Methane Variations on Mars Driven by Barometric Pumping and Planetary Boundary Layer Evolution

In recent years, the Tunable Laser Spectrometer within the Sample Analysis at Mars (TLS-SAM) instrument on board the Mars Science Laboratory (MSL) Curiosity rover has detected methane variations in the atmosphere at Gale crater. Methane concentrations appear to fluctuate seasonally as well as sub-diurnally, which is difficult to reconcile with an as-yet-unknown transport mechanism delivering the gas from underground to the atmosphere. To potentially explain the fluctuations, we consider barometrically induced transport of methane from an underground source to the surface, modulated by temperature-dependent adsorption. The subsurface fractured-rock seepage model is coupled to a simplified 1-D atmospheric mixing model to provide insights on the pattern of atmospheric methane concentrations in response to transient surface methane emissions, as well as to predict sub-diurnal variation in methane abundance for the northern summer period, which is a candidate time frame for a MSL Curiosity sampling campaign. Our analysis suggests that there is a lower limit to the subsurface fracture density that can produce the observed methane patterns, below which the atmospheric methane variations would be out of phase with the observations. The best-performing model scenarios indicate a significant, short-lived methane pulse just prior to sunrise, the detection of which by TLS-SAM would be a potential indicator of the contribution of barometric pumping to Mars' atmospheric methane variations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Taking stock of national climate policies to evaluate implementation of the Paris Agreement

Many countries have implemented national climate policies to accomplish pledged Nationally Determined Contributions and to contribute to the temperature objectives of the Paris Agreement on climate change. In 2023, the global stocktake will assess the combined effort of countries. Here, based on a public policy database and a multi-model scenario analysis, we show that implementation of current policies leaves a median emission gap of 22.4 to 28.2 GtCO 2 eq by 2030 with the optimal pathways to implement the well below 2 °C and 1.5 °C Paris goals. If Nationally Determined Contributions would be fully implemented, this gap would be reduced by a third. Interestingly, the countries evaluated were found to not achieve their pledged contributions with implemented policies (implementation gap), or to have an ambition gap with optimal pathways towards well below 2 °C. This shows that all countries would need to accelerate the implementation of policies for renewable technologies, while efficiency improvements are especially important in emerging countries and fossilfuel- dependent countries.

54 ENVIRONMENTAL SCIENCES↗