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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Suppression of Helium Bubble Nucleation in Beryllium Exposed Tungsten Surfaces.

One of the most severe obstacles to increasing the longevity of tungsten-based plasma facing components, such as divertor tiles, is the surface deterioration driven by sub-surface helium bubble formation and rupture. Supported by experimental observations at PISCES, this work uses molecular dynamics simulations to identify the microscopic mechanisms underlying suppression of helium bubble formation by the introduction of plasma-borne beryllium. Simulations of the initial surface material (crystalline W), early-time Be exposure (amorphous W-Be) and final WBe 2 intermetallic surfaces were used to highlight the effect of Be. Significant differences in He retention, depth distribution and cluster size were observed in the cases with beryllium present. Helium resided much closer to the surface in the Be cases with nearly 80% of the total helium inventory located within the first 2 nm. Moreover, coarsening of the He depth profile due to bubble formation is suppressed due to a one-hundred fold decrease in He mobility in WBe2, relative to crystalline W. This is further evidenced by the drastic reduction in He cluster sizes even when it was observed that both the amorphous W-Be and WBe 2 intermetallic phases retain nearly twice as much He during cumulative implantation studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Dose estimates and their uncertainties for use in epidemiological studies of radiation-exposed populations in the Russian Southern Urals

Many residents of the Russian Southern Urals were exposed to radioactive environmental pollution created by the operations of the Mayak Production Association in the mid- 20 th century. There were two major releases: the discharge of about 1x10 17 Bq of liquid waste into the Techa River between 1949 and 1959; and the atmospheric release of 7.4 * 10 16 Bq as a result an explosion in the radioactive waste-storage facility in 1957. The releases into the Techa River resulted in the exposure of more than 30,000 people who lived in riverside villages between 1950 and 1961. The 1957 accident contaminated a larger area with the highest exposure levels in an area that is called the East Urals Radioactive Trace (EURT). Current epidemiologic studies of the exposed populations are based on dose estimates obtained using a Monte-Carlo dosimetry system (TRDS-2016MC) that provides multiple realizations of the annual doses for each cohort member. These dose realizations provide a central estimate of the individual dose and information on the uncertainty of these dose estimates. In addition, the correlation of individual annual doses over realizations provides important information on shared uncertainties that can be used to assess the impact of shared dose uncertainties on risk estimate uncertainty.This paper considers dose uncertainties in the TRDS-2016MC. Individual doses from external and internal radiation sources were reconstructed for 48,036 people based on environmental contamination patterns, residential histories, individual 90 Sr body-burden measurements and dietary intakes. Dietary intake of 90 Sr resulted in doses accumulated in active bone marrow (or simply, marrow) that were an order of magnitude greater than those in soft tissues. About 84% of the marrow dose and 50% of the stomach dose was associated with internal exposures. The lognormal distribution is well-fitted to the individual dose realizations, which, therefore, could be expressed and easily operated in terms of geometric mean (GM) and geometric standard deviation (GSD). Cohort average GM for marrow and stomach cumulative doses are 0.21 and 0.03 Gy, respectively. Cohort average dose uncertainties in terms of GSD are as follows: for marrow it is 2.93 (90%CI: 2.02–4.34); for stomach and the other non-calcified tissues it is 2.32 (90% CI: 1.78–2.9).

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Modeling the non-Schmid crystallographic slip in MAX phases

We present a crystal plasticity constitutive relation for the description of experimentally observed non-Schmid crystallographic slip in a class of ternary carbides and nitrides commonly referred to as MAX phases. In the constitutive relation, we assume that the evolution of the slip system strength in MAX phases has two components – a classical component that depends on the Taylor cumulative shear strain and a non-Schmid component that depends on the stress normal to the slip plane. The non-Schmid crystal plasticity constitutive relation is then used to carry out finite element simulations of micropillar compression of single crystals of two MAX phases, Ti 2 AlC and Ti 3 AlC 2 . The finite element simulations not only quantitatively predict the stress – strain response of a wide range of crystallographic orientations of the micropillars but also rationalize the non-uniform deformation and the deformed shape of the micropillars observed in the experiments for the two materials. As a result, parametric studies are also carried out to quantify the role of the non-Schmid effect and understand the effects of key experimental parameters on the stress – strain response of the micropillars of the two MAX phases.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of mobility data to build contact networks for COVID-19

As social distancing policies and recommendations went into effect in response to COVID-19, people made rapid changes to the places they visit. These changes are clearly seen in mobility data, which records foot traffic using location trackers in cell phones. While mobility data is often used to extract the number of customers that visit a particular business or business type, it is the frequency and duration of concurrent occupancy at those sites that governs transmission. Understanding the way people interact at different locations can help target policies and inform contact tracing and prevention strategies. This paper outlines methods to extract interactions from mobility data and build networks that can be used in epidemiological models. Several measures of interaction are extracted: interactions between people, the cumulative interactions for a single person, and cumulative interactions that occur at particular businesses. Network metrics are computed to identify structural trends which show clear changes based on the timing of stay-at-home orders. Measures of interaction and structural trends in the resulting networks can be used to better understand potential spreading events, the percent of interactions that can be classified as close contacts, and the impact of policy choices to control transmission.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Development of a Techno-Economic Analysis Framework for a Solar Thermochemical Fuel Production Process

Synthetic liquid fuels can provide a drop-in substitute for fossil-based fuels in sectors such as aviation and maritime, where electrification is not a viable option due to the need for high specific energy density. However, for these alternative fuels to be adopted at a commercial scale, their price must be competitive compared to their fossil-based counterparts. The reverse water-gas shift (RWGS) reaction offers a promising pathway, using hydrogen (sourced from electrolysis) and carbon dioxide as the feed and reacting to produce syngas - a mixture of H2 and CO at a specific ratio. Syngas is a useful precursor that can be converted into fuels and chemicals via known downstream processes, such as liquid transportation fuels via Fischer-Tropsch (FT) synthesis. The RWGS reaction is currently not applied in commercial scale, unlike the rest of the components in the process chain (electrolyzers and syngas-to-fuel synthesis units). The RWGS reaction poses several challenges due to its restrictive thermodynamics. Being an equimolar reaction, high temperatures and a large excess of H2 are needed to achieve reasonable CO2 conversion at equilibrium. This has detrimental effects on practical process implementation and the quality of syngas that can be produced, with direct effect on the energy and capital requirements, as well as the need for expensive downstream separation. In this work, we are proposing to develop a new concentrating solar thermal (CST) compatible RWGS reactor, performing the reaction in a 2-step chemical looping process using metal oxide at a temperature range of 600-800 degrees Celsius. By decoupling the reactor from the solar receiver, the Generation 3 (Gen3) CST technology could be utilized, together with its proposed thermal energy storage (TES) technology, benefitting from a good match to the required temperatures. CST technology is a viable option for supplying the heat that could be rapidly deployed in scale, thus being a good match to the gas-to-liquid (GTL) process which requires a large minimal scale to be commercially viable. The integration of TES with CST also allows operating the plant at large annual capacity factors and avoids multiple shutdown/startup cycles, thus fitting into the steady-state operation mode that most GTL processes require. The main innovation in the proposed design hinges on a countercurrent reaction design using a packed bed reactor. In 2019 Metcalfe et al. showed the benefits of countercurrent species exchange could be realized in a redox chemical-looping processes, by storing the favorable countercurrent chemical potential profiles in a packed bed of non-stoichiometric oxide. Metcalfe et al. applied this breakthrough concept to the WGS reaction, which is conventionally a co-feed catalytic process, showing a dramatic improvement. Bulfin et al. (2023) performed a similar proof-of-concept demonstration for the RWGS reaction using CeO2, achieving cumulative and peak CO2 conversions of 88% and 95%, respectively, compared to a thermodynamic limit of 58% for the co-feed catalytic process at the same conditions. In our new REGENLOOP project, we are developing a reactor prototype from the heat-exchange packed bed reactor-type, a commonly used reactor in the chemical industry. The endothermic heat of reduction will be supplied to the reactor using CST, while the same heat transfer fluid (HTF) mechanism will be used to extract the exothermic heat of oxidation. An array of multiple reactors is used to supply constant high-purity CO stream, that is then mixed with H2 from electrolysis to produce a high-purity syngas at the required composition. By removing the CO-CO2 separation after the RWGS process, significant energy and cost reduction can be achieved. A physics-based TEA framework is currently being developed, covering all the major plant processes, from the solar collection through storage, chemical looping RWGS, GTL, and auxiliary unit operations, up to the liquid hydrocarbon product. This modeling framework will utilize reduced-order models for the chemical looping RWGS and TES, CST modeling using SolarPILOT, and Aspen Plus for the GTL. By using this combined physics-based approach, the effects of design/operating parameters on the performance and cost can be elucidated. In our presentation, the modeling framework will be presented in detail, including preliminary cost predictions of using this plant configuration under a few selected relevant case studies. This study will be used to identify the major cost drivers, informing further system design and optimization needed to chart the way for a commercially viable pathway.

14 SOLAR ENERGY↗
DOE OSTI2026

Safe Deep Reinforcement Learning for Active Distribution System Model Predictive Control with EVs and DERs

The temporal and spatial mismatch between PV generation and electric vehicle (EV) charging and discharging may cause voltage violations in active distribution networks. Despite the widespread use of deep reinforcement learning (DRL) in power system optimization and control, it lacks guarantees on constraint satisfaction during both training and deployment. This paper proposes a Lagrangian-based safe DRL approach for model predictive control (MPC) of active distribution systems with large-scale integration of PVs, EVs, and energy storage systems (ESSs). A Transformer-LSTM time-series model is proposed to forecast EV charging demand, which is then formulated as a constraint to ensure charging requirements are met. Using this prediction, a Lagrangian-based safe soft actor-critic (SAC) framework is developed for real-time control in a three-phase unbalanced distribution system, enforcing voltage safety constraints while optimizing the cumulative net reward. By integrating the forecasting model with multi-period constraints, the proposed framework jointly coordinates PV systems, EV charging and discharging, and ESS scheduling within the MPC horizon. Numerical experiments on a modified IEEE 123-bus system with real-world data show that, under a high PV penetration scenario, the proposed method increases the net reward by 30.74% and reduces average voltage violations from 0.0011 p.u. to 0.0002 p.u. compared with standard SAC. Compared with the optimal power flow (OPF) approach, it achieves similar voltage security while yielding lower line losses. It also maintains real-time control capability, reducing operation latency to 53.21 ms per 15-minute control interval. The proposed method remains effective under varying PV/EV penetrations and load conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Complications in the interpretation of the charge-asymmetry-dependent π flow for the chiral magnetic wave

The charge asymmetry ($A_ch$) dependence of the $π^₋$ and $π^+$ elliptic flow difference, $Δv_2(A_{\text{ch}})$, has been regarded as a sensitive observable for the possible chiral magnetic wave (CMW) in relativistic heavy ion collisions. In this work, we first demonstrate that, due to nonflow backgrounds, the flow measurements by the Q-cumulant method using all charged particles as reference introduce a trivial linear term to $Δv_2(A_{\text{ch}})$. The trivial contribution to the slope of triangle flow difference $Δv_3( A_{\text{ch}})$ can be negative if the nonflow is dominated by back-to-back pairs. After eliminating the trivial term, we find that the nonflow between like-sign pairs gives rise to an additional positive slope to $Δv_2(A_{\text{ch}})$ because of the larger multiplicity dilution to $π^+$ ($π^₋$) at positive (negative) $A_{\text{ch}}$. We further find that the competition between different π sources can introduce another nontrivial linear-$A_{\text{ch}}$ term due to their different multiplicity fluctuations and anisotropic flows. We then study the effect of neutral cluster (resonance) decays as a mechanism for local charge conservation on the slope parameter of $Δv_2(A_{\text{ch}})$. We find that the slope parameter is sensitive to the kinematics of those neutral clusters. Light resonances give positive slopes while heavy resonances give negative slopes. Local charge conservation from continuum cluster mass distribution can give a positive slope parameter comparable to experimental data. Our studies indicate that many non-CMW physics mechanisms can give rise to a $A_{\text{ch}}$-dependent $Δv_2(A_{\text{ch}})$ and the interpretation of $Δv_2(A_{\text{ch}})$ in terms of the CMW is delicate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Primordial non-Gaussianities with weak lensing: information on non-linear scales in the Ulagam full-sky simulations

Abstract Primordial non-Gaussianities (PNGs) are signatures in the density field that encode particle physics processes from the inflationary epoch. Such signatures have been extensively studied using the Cosmic Microwave Background, through constraining their amplitudes,f X NL , with future improvements expected from large-scale structure surveys; specifically, the galaxy correlation functions. We show that weak lensing fields can be used to achieve competitive and complementary constraints. This is shown via theUlagamsuite of N-body simulations, a subset of which evolves primordial fields with four types of PNGs. We create full-sky lensing maps and estimate the Fisher information from three summary statistics measured on the maps: the moments, the cumulative distribution function, and the 3-point correlation function. We find that the year 10 sample from the Rubin Observatory Legacy Survey of Space and Time (LSST) can constrain PNGs toσ(f NL eq ) ≈ 110,σ(f NL or, lss ) ≈ 120,σ(f NL loc ) ≈ 40. For the former two, this is better than or comparable to expected galaxy clustering-based constraints from the Dark Energy Spectroscopic Instrument (DESI). The PNG information in lensing fields is on non-linear scales and at low redshifts (z≲ 1.25), with a clear origin in the evolution history of massive halos. The constraining power degrades by ∼60% under scale cuts of ≳ 20 Mpc, showing there is still significant information on scales mostly insensitive to small-scale systematic effects (e.g., baryons). We publicly release theUlagamsuite to enable more survey-focused analyses.

Astronomy & Astrophysics↗
DOE OSTI2023

Sensitivity Analysis of Effectiveness of FLEX Strategies Using a CDF-Based Importance Measure Under Accident Conditions

One of the lessons learned from the Fukushima Daiichi nuclear power plant (NPP) accident is strengthening the station blackout (SBO) mitigation capabilities by enhancing defense in depth for all existing and new NPPs. One of the possible remedies is diverse and flexible coping strategies (FLEX). The objective of this study is to address the benefits of FLEX in various accident scenarios in terms of both risk and cost. FLEX was originally devised against SBO accidents. In this research, we investigate the fundamental plant responses against accidents considering two fundamentally different cases: accidents that lead to high pressure on the primary side and accidents that lead to low pressure on the primary side. Several uncertainties are associated with the characteristics of the FLEX portable equipment. Specifically, the time for FLEX deployment may depend on several factors such as type of accident, point of injection, availability of safety systems, battery backup timings, and human actions. This study utilizes a dynamic risk assessment framework to analyze accident scenarios and suggests a novel importance measure, which is a cumulative distribution function– based importance metric that characterizes the influence of input distribution on complete output distribution. The importance of the existing and newly developed FLEX strategy based on risk significance is illustrated with examples. The suggested measure provides clear insight into how FLEX affects risk of the whole system and additional risk margins thanks to new safety systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Canopy structure modulates the sensitivity of subalpine forest stands to interannual snowpack and precipitation variability

A declining spring snowpack is expected to have widespread effects on montane and subalpine forests in western North America and across the globe. The way that tree water demands respond to this change will have important impacts on forest health and downstream water subsidies. Here, we present data from a network of sap velocity sensors and xylem water isotope measurements from three common tree species (Picea engelmannii, Abies lasiocarpa and Populus tremuloides) across a hillslope transect in a subalpine watershed in the Upper Colorado River basin. We use these data to compare tree- and stand-level responses to the historically high spring snowpack but low summer rainfall of 2019 against the low spring snowpack but high summer rainfall amounts of 2021 and 2022. From the sap velocity data, we found that only 40 % of the trees showed an increase in cumulative transpiration in response to the large snowpack year (2019), illustrating the absence of a common response to interannual spring snowpack variability. The trees that increased water use during the year with the large spring snowpack were all found in dense canopy stands – irrespective of species – while trees in open-canopy stands were more reliant on summer rains and, thus, more active during the years with modest snow and higher summer rain amounts. Using the sap velocity data along with supporting measurements of soil moisture and snow depth, we propose three mechanisms that lead to stand density modulating the tree-level response to changing seasonality of precipitation: Topographically mediated convergence zones have consistent access to recharge from snowmelt which supports denser stands with high water demands that are more reliant and sensitive to changing snow. Interception of summer rain in dense stands reduces the throughfall of summer rain to surface soils, limiting the sensitivity of the dense stands to changes in summer rain. Shading in dense stands allows the snowpack to persist deeper into the growing season, providing high local reliance on snow during the fore-summer (early-summer) drought period. Combining data generated from natural gradients in stand density, like this experiment, with results from controlled forest-thinning experiments can be used to develop a better understanding of the responses of forested ecosystems to futures with reduced spring snowpack.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

g -mode oscillations in hybrid stars: A tale of two sounds

We study the principal core g-mode oscillation in hybrid stars containing quark matter and find that they have an unusually large frequency range ( ≈ 200 - 600 Hz) compared to ordinary neutron stars or self-bound quark stars of the same mass. Theoretical arguments and numerical calculations that trace this effect to the difference in the behaviour of the equilibrium and adiabatic sound speeds in the mixed phase of quarks and nucleons are provided. We propose that the sensitivity of core g-mode oscillations to non-nucleonic matter in neutron stars could be due to the presence of a mixed quark-nucleon phase. Based on our analysis, we conclude that for binary mergers where one or both components may be a hybrid star, the fraction of tidal energy pumped into resonant g-modes in hybrid stars can exceed that of a normal neutron star by a factor of 2-3, although resonance occurs during the last stages of inspiral. A self-bound star, on the other hand, has a much weaker tidal overlap with the g-mode. The cumulative tidal phase error in hybrid stars, ΔΦ = 0.5 rad, is comparable to that from tides in ordinary neutron stars, presenting a challenge in distinguishing between the two cases. Furthermore, should the principal g-mode be excited to sufficient amplitude for detection in a postmerger remnant with quark matter in its interior, its frequency would be a possible indication for the existence of non-nucleonic matter in neutron stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Aqueous-based recycling of perovskite photovoltaics

Abstract Cumulative silicon photovoltaic (PV) waste highlights the importance of considering waste recycling before the commercialization of emerging PV technologies 1,2 . Perovskite PVs are a promising next-generation technology 3 , in which recycling their end-of-life waste can reduce the toxic waste and retain resources 4,5 . Here we report a low-cost, green-solvent-based holistic recycling strategy to restore all valuable components from perovskite PV waste. We develop an efficient aqueous-based perovskite recycling approach that can also rejuvenate degraded perovskites. We further extend the scope of recycling to charge-transport layers, substrates, cover glasses and metal electrodes. After repeated degradation–recycling processes, the recycled devices show similar efficiency and stability compared with the fresh devices. Our holistic recycling strategy reduces by 96.6% resource depletion and by 68.8% human toxicity (cancer effects) impacts associated with perovskite PVs compared with the landfill treatment. With recycling, the levelized cost of electricity also decreases for both utility-scale and residential systems. This study highlights unique opportunities of perovskite PVs for holistic recycling and paves the way for a sustainable perovskite solar economy.

Science & Technology - Other Topics↗
DOE OSTI2020

Evaluation of residue management practices on barley residue decomposition

Optimizing barley (hordeum vulgare L.) production in Idaho and other parts of the Pacific Northwest (PNW) should focus on farm resource management. The effect of post-harvest residue management on barley residue decomposition has not been adequately studied. Thus, the objective of this study was to determine the effect of residue placement (surface vs. incorporated), residue size (chopped vs. ground-sieved) and soil type (sand and sandy loam) on barley residue decomposition. A 50-day(d) laboratory incubation experiment was conducted at a temperature of 25°C at the Aberdeen Research and Extension Center, Aberdeen, Idaho, USA. Following the study, a Markov-Chain Monte Carlo (MCMC) modeling approach was applied to investigate the first-order decay kinetics of barley residue. An accelerated initial flush of residue carbon(C)-mineralization was measured for the sieved (Day 1) compared to chopped (Day 3 to 5) residues for both surface incorporated applications. The highest evolution of carbon dioxide (CO 2 )-C of 8.3 g kg -1 dry residue was observed on Day 1 from the incorporated-sieved application for both soils. The highest and lowest amount of cumulative CO 2 -C released and percentage residue decomposed over 50-d was observed for surface-chopped (107 g kg -1 dry residue and 27%, respectively) and incorporated-sieved (69 g kg -1 dry residue and 18%, respectively) residues, respectively. There were no significant differences in C-mineralization from barley residue based on soil type or its interactions with residue placement and size (p >0.05). The largest decay constant k of 0.0083 d -1 was calculated for surface-chopped residue where the predicted half-life was 80 d, which did not differ from surface sieved or incorporated chopped. In contrast, incorporated-sieved treatments only resulted in a k of 0.0054 d -1 and would need an additional 48 d to decompose 50% of the residue. Future residue decomposition studies under field conditions are warranted to verify the residue C-mineralization and its impact on residue management.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Harmonizing direct and indirect anthropogenic land carbon fluxes indicates a substantial missing sink in the global carbon budget since the early 20th century

Inconsistencies in the calculation of the two anthropogenic land flux terms of the global carbon cycle are investigated. The two terms—the direct anthropogenic flux (caused by direct human disturbance in anthromes, currently a carbon source to the atmosphere) and the indirect anthropogenic flux (caused indirectly by human activities that lead to global change and affecting all biomes, currently an atmospheric carbon sink)—are typically calculated independently, resulting in inconsistent underlying assumptions. We harmonize the estimation of the two anthropogenic land flux terms by incorporating previous estimates of these inconsistencies. We recalculate the global carbon budget (GCB) and apply change-point analysis to the cumulative budget imbalance. Cumulative over 1850–2018 (1959–2018), harmonization results in a 13% lesser (4% greater) land use source from anthromes and a 20% (23%) lesser land sink. This recalculation yields a greater non-closure of the GCB, indicating a missing carbon sink averaging 0.65 Pg C year -1 since the early 20th century. The imbalance likely results from a combination of method discontinuity and structural errors in the assessment of the direct anthropogenic land use flux, greater ocean carbon uptake, structural errors in land models, and in how these land terms are quantified for the budget. We caution against overconfidence in considering the GCB a solved problem and recommend further study of methodological discontinuities in budget terms. We strongly recommend studies that quantify the direct and indirect anthropogenic land fluxes simultaneously to ensure consistency, with a deeper understanding of human disturbance and legacy effects in anthromes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Water level changes in Lake Erie drive 21st century CO 2 and CH 4 fluxes from a coastal temperate wetland

Wetland water depth influences microbial and plant communities, which can alter the above- and below-ground carbon cycling of a wetland. Wetland water depths are likely to change due to shifting precipitation patterns, which will affect projections of greenhouse gas emissions; however, these effects are rarely incorporated into wetland greenhouse gas models. Seeking to address this gap, we used a mechanistic model, ecosys, to simulate a range of water depth scenarios in a temperate wetland, and analyzed simulated predictions of carbon dioxide (CO 2 ) andmethane (CH 4 ) fluxes over the 21st century. We tested our model using eddy covariance measurements of CO 2 and CH 4 fluxes collected at the Old Woman Creek National Estuarine Research Reserve (OWC) during 2015 and 2016. OWC is a lacustrine, estuarine, freshwater, mineral-soil marsh. An empirical model found that the wetland water depth is highly dependent on the water depth of the nearby Lake Erie. Future wetland surface water depths were modeled based on projection of Lake Erie's water depth using four separate NOAA projections, resulting in four wetland water-depth scenarios. Two of the four 21st century projections for Lake Erie water depths used in this study indicated that the water depth of the wetland would remain nearly steady; however, the other two indicated decreases in the wetland water depth. In our scenario where the wetland dries out, we project the wetland's climatological warming effect will decrease due to smaller CH 4 fluxes to the atmosphere and larger CO 2 uptake by the wetland. We also found that increased water level can lower emissions by shifting the site towards more open water areas, which have lower CH 4 emissions. We found that decreased water depths would cause more widespread colonization of the wetland by macrophyte vegetation. Using an empirical relationship, we also found that further drying could result in other, non-wetland vegetation to emerge, dramatically altering soil carbon cycling. In three of our four projections, we found that in general the magnitude of CO 2 and CH 4 fluxes steadily increase over the next 100 years in response to higher temperatures. However, in our driest simulations, we projected a different response due to increased oxidation of soil carbon, with CH 4 emissions decreasing substantially from an annual cumulative peak of 224.6 to a minimum of 104.7 gC m –2 year –1 . In that same simulation, net cumulative flux of CO 2 changed from being a sink of 56.5 gC m –2 year –1 to a source of 369.6 gCm –2 year –1 over the same period, despite a temperature increase from 13.7 °C to 14.2 °C. This temperature shift in our other three cases with greater water depths increased the source strength of CH 4 and the sink strength of CO 2 . Here, we conclude that the magnitude of wetland greenhouse-gas fluxes depended on the water depth primarily as it affected the areal percentage of the wetland available for plant colonization, but dramatic decreases in water depths could cause significant reductions in the wetland CH 4 fluxes, while simultaneously altering the wetland vegetation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Impact of Radiation on the Electronic Structure of MoS 2

Electrons in a semiconductor occupy states within certain energy ranges, called energy bands. The position of the Fermi level with respect to these energy bands determines the charge carrier type of the semiconductor. Molybdenum disulfide (MoS 2 ) is a two-dimensional, n-type semiconductor with potential applications in flexible electronics, transparent electronics, and optoelectronics. Electronic devices containing MoS 2 could be used in environments where radiation affects device performance. Thus, it is important to determine the impact of radiation on MoS 2 . A one-molecule-thick layer of MoS 2 (monolayer) and a two-molecule-thick layer of MoS 2 (bilayer) were placed onto different areas of a gold (Au) substrate containing 1.2-µm-deep holes. The MoS 2 was suspended over these holes but supported by the Au elsewhere on the substrate. This sample configuration was used to determine the effect of He + radiation on the electronic properties of the suspended MoS 2 and the Au-supported MoS 2 . The MoS 2 was irradiated by He+ ions in two stages. The energy bands of the MoS 2 were measured with respect to the Fermi level via photoelectron emission microscopy before irradiation and after each irradiation stage. From each measurement, the charge carrier type of the MoS 2 after the corresponding irradiation stage was determined. The Fermi levels of the suspended monolayer and bilayer decreased by ≈0.15 eV with respect to the bands during the first irradiation stage During the second irradiation stage, however, the Fermi levels didn’t change significantly. This lack of change supports the existence of a radiation threshold, above which the electronic properties of suspended MoS 2 remain the same. The Fermi levels of the supported monolayer and bilayer increased over the cumulative irradiation and didn’t show evidence of a threshold. Thus, suspended MoS 2 becomes less n-type as it is irradiated. Supported MoS 2 , however, becomes more n-type as it is irradiated. These results could inform the development of radiation tolerance standards for MoS 2 , and thus, radiation-tolerant MoS 2 -based electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evaluating the impacts of Variable Message Signs on Airport Curbside Performance Using Microsimulation

Curbs play a vital role in facilitating vehicle access and egress for individuals at airports. Inefficiently allocating this resource hinders airport accessibility and productivity, resulting in congestion, longer travel times, and increased pollution. As airport demand fluctuates throughout the day and grows over time, airports face intensified curbside pressure. Yet, curb management research is significantly less robust at airports than in urban areas. Given the unbalanced nature of airport demand—riders tend to arrive simultaneously at specific entrances at certain hours—Variable Message Sign (VMS) arises as a cost-effective technology to divert vehicles from congested to underutilized curbs. Still, VMS implementation faces a significant challenge. Historically, airports have managed VMS heuristically and by intuition rather than an evidence-based approach. This research investigates the impacts of implementing VMS on curb performance at airports. By considering different driver compliance rates (DCR), we aim to determine when the sign should be turned on and off to diverge traffic to avoid undesired externalities while enhancing curb performance. Using a validated agent-based microsimulation model, VISSIM, we analyzed the Seattle-Tacoma (SeaTac) Airport as a case study. We modeled sixteen VMS management scenarios and a baseline where the message sign is not displayed, diverging vehicles between the departures and arrivals access levels at four different moments (early morning, morning, afternoon, and late night). We quantified the effects of VMS using seven metrics, including curb productivity index (CPI), curb accessibility (CA), queue length, queue duration, delay, vehicle counts, and emissions. The results of each scenario were compared against the baseline using absolute and relative changes and Repeated Measures ANOVA. Overall, VMS improved curb performance and traffic conditions at the airport, reducing emissions by 14.8% to 8.9%. Moreover, significant reductions in queue length (1,150 ft to 100 ft) and duration (15 to 144 minutes) were observed in the sending link under all VMS policies. However, impacts on the receiving link varied based on congestion, with significant increases in queue duration (9.8 to 24 min) when congested but no substantial changes in free flow. Notably, diverging vehicles to congested links resulted in non-significant results, and activating late and deactivating late VMS affected curb productivity (-5.8% to -61.4%), curb accessibility (-16.5% to -25.8%), cumulative counts (-33.4% to -59.4%), and vehicle delay (95.98% to 594.3%). Activating VMS before congestion begins in the sending link and deactivating before a queue forms in the receiving link yield the most significant improvements: 8.1% to 10.1% in CPI, 9.4% to9.6% in CA, -29.3% to -77.9% in total delay, -11.6% to -13.9% in total emissions, and 101% to 103% in cumulative counts. As the analysis was made with a wide range of time periods, access levels, driver compliance rates, and scenarios, we believe our findings can provide valuable insights into how airports should manage VMS. Our work introduces a novel approach to the scientific airport literature, as some of our metrics were previously unexplored. Additionally, we propose a methodology that other airports can adopt to maximize their curb performance.

Gutierrez, Jorge D.↗