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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method less common, even though we can consider the Dirac Hartree--Fock Hamiltonian the ``ground truth" of electronic structure, barring explicit quantum-electrodynamical effects. Being able to calculate these effects is then vital to the design of lower scaling methods for accurate predictions in computational spectroscopy and properties of heavy element complexes that must include relativistic effects for even qualitative accuracy. In this work, we present a Pauli quaternion formalism of maximal component- and spin-separation for computing the Dirac-Coulomb-Gaunt Hartree-Fock ground state, with a minimal floating-point-operation count algorithm. Furthermore, this approach also allows one to explicitly separate different spin physics from the two-body interactions, such as spin-free, spin-orbit, and the spin-spin contributions. Additionally, we use this formalism to examine relativistic trends in the periodic table, and analyze the basis set dependence of atomic gold and gold dimer systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluating the effects of heatwave events on hydrological processes in the contiguous United States (2003–2022)

Extreme heat and drought conditions are affecting water availability in many regions worldwide, leading to negative impacts on human societies, agriculture, and ecosystems. However, current research lacks comprehensive spatiotemporal analysis examining the interplay between multiple hydrological factors and heatwave events, especially in the context of climate change. This research broadly pertains to understanding the dynamics of hydrological factors and their potential responses to heatwave during warm seasons across the contiguous United States for the period from 2003 to 2022. Utilizing data from the Global Land Data Assimilation System (GLDAS), we analyzed surface runoff, evapotranspiration (ET), precipitation, Groundwater Storage (GWS), Root Zone Soil Moisture (RZSM), and Total Water Storage (TWS) to discern annual patterns and the impacts of heatwave. Further, the spatial patterns of heatwave highlighted a higher occurrence in the western, central, and northeastern U.S., with longer average durations in the western and south-central regions. These events are predominantly dry, characterized by low Relative Humidity (RH), except in the southeastern U.S., where heatwave coincide with high RH levels. Post-heatwave analysis indicated a reduction in GWS, TWS, RZSM, and ET, alongside an increase in surface runoff, RH, and precipitation. An in-depth examination of rainfall and temperature dynamics during heatwave revealed weak correlations between rainfall and temperature, as well as between rainfall and heatwave duration, highlighting the complex nature of these interactions. The study also found an enhanced probability of rainfall following heatwave, particularly in the eastern regions, drawing attention to the potential for increased flood risks post-heatwave. Our findings contribute to the growing body of knowledge on the impacts of heatwave on hydrological factors, providing valuable insights for climate change adaptation and water resource management strategies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Rewetting of soil: Revisiting the origin of soil CO 2 emissions

Rewetting dry soils is associated with a burst of microbial activity and mineralization, which manifests itself as a pulse in soil CO 2 emissions, long-known as the Birch effect. In arid and semi-arid systems, soil CO 2 losses upon rewetting at the end of extended dry periods can contribute a significant fraction to the overall carbon (C) budget. Microbial biomass is one of the sources of mineralized C, as was demonstrated over 30 years ago (Kieft et al., 1987). The present paper offers a perspective on how the field has progressed since the 1987 paper was published in Soil Biology & Biochemistry, what it means in terms of current concerns about global climate change, and the needs and potential emphases of future research. Many studies since 1987 have addressed the origin of this CO 2 pulse, finding multiple possible C sources involving both biotic and abiotic processes. We propose that the magnitude of the rewetting event (Δψ) determines the relative contribution from the array of substrates that contribute to the soil CO 2 pulse upon rewetting. The magnitude of the CO 2 pulse is likely related to soil physical characteristics and to the size of the available C pool, which is partly controlled by plants. Further, the relative contributions of the mechanisms generating soil CO 2 pulses upon rewetting are likely to be modified by climate change. To understand and predict the magnitude of soil CO 2 pulses upon rewetting, we advocate continued cross-disciplinary research involving soil microbial ecology, soil physics, soil chemistry, as well as increased integration and recognition of the importance of plant-soil interactions in controlling the soil C pools contributing to soil CO 2 pulses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Hydration structure and energetics of iron-exchanged montmorillonite

The interaction between iron released from corroded steel canisters and bentonite is a key process influencing the long-term performance of nuclear waste repositories. In particular, the migration of Fe²⁺ into montmorillonite (Mnt) interlayers may alter its hydration, swelling, and ion-transport properties. In the present study, molecular dynamics simulations were performed to investigate the hydration behavior, structural response, and transport properties of Fe-exchanged montmorillonite (Fe-Mnt) under varying hydration states. The simulations focus on short- to intermediate-time-scale Fe 2+ and Fe 3+ interlayer exchange and hydration effects, and do not consider long-term structural substitution, Fe-bearing clay phase stabilization, or secondary iron mineral precipitation. Systems containing Na + -, Fe 2+ -, and Fe 3+ -Mnt were examined using both periodic and edge-exposed configurations to evaluate interlayer structure, ion exchange, and free energy of Fe intercalation. The results show that Fe ions influence the interlayer spacing primarily at low water contents (<1 bilayer), where Fe-Mnt exhibits a d-spacing 1–2 Å larger than Na-Mnt due to stronger hydration. The calculated hydration energies follow the order Fe 2+ $<$Fe 3+ $<$Na + . Both water and ion diffusion coefficients decrease upon Fe ion intercalation, with Fe 2+ ions diffusing an order of magnitude more slowly than those of Na + . Free energy profiles further confirm that Fe 2+ and Fe 3+ ions are thermodynamically favored in the interlayer, with Fe 3+ being the most stable. In conclusion, these findings provide molecular-scale insights into the mechanisms of Fe–Na exchange and their implications for bentonite alteration in repository environments.

clay↗
DOE OSTI2020

Binding and excitations in Si x H y molecular systems using quantum Monte Carlo

In this work, we present high-accuracy correlated calculations of small SixHy molecular systems in both the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis set expansions. The calculations are carried out in a valence-only framework using recently derived correlation consistent effective core potentials. Our primary goal is to understand the fixed-node diffusion QMC errors in both the ground and excited states with single-reference trial wave functions. Using a combination of methods, we demonstrate the very high accuracy of the QMC atomization energies being within ≈0.07 eV or better when compared with essentially exact results. By employing proper choices for trial wave functions, we have found that the fixed-node QMC biases for total energies are remarkably uniform ranging between 1% and 3.5% with absolute values at most ≈0.2 eV across the systems and several types of excitations such as singlets and triplets as well as low-lying and Rydberg-like states. Our results further corroborate that Si systems, and presumably also related main group IV and V elements of the periodic table (Ge, Sn, etc), exhibit some of the lowest fixed-node biases found in valence-only electronic structure QMC calculations.

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

Efficient evaluation of the Breit operator in the Pauli spinor basis

The frequency-independent Coulomb–Breit operator gives rise to the most accurate treatment of two-electron interaction in the non-quantum-electrodynamics regime. The Breit interaction in the Coulomb gauge consists of magnetic and gauge contributions. The high computational cost of the gauge term limits the application of the Breit interaction in relativistic molecular calculations. In this work, we apply the Pauli component integral–density matrix contraction scheme for gauge interaction with a maximum spin- and component separation scheme. We also present two different computational algorithms for evaluating gauge integrals. One is the generalized Obara–Saika algorithm, where the Laplace transformation is used to transform the gauge operator into Gaussian functions and the Obara–Saika recursion is used for reducing the angular momentum. The other algorithm is the second derivative of Coulomb interaction evaluated with Rys-quadrature. This work improves the efficiency of performing Dirac–Hartree–Fock with the variational treatment of Breit interaction for molecular systems. In conclusion, we use this formalism to examine relativistic trends in the Periodic Table and analyze the relativistic two-electron interaction contributions in heavy-element complexes.

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

Smoke from 2020 United States wildfires responsible for substantial solar energy forecast errors

Abstract The 2020 wildfire season (May through December) in the United States was exceptionally active, with the National Interagency Fire Center reporting over 10 million acres ( > 40 000 km 2 ) burned. During the September 2020 wildfire events, large concentrations of smoke particulates were emitted into the atmosphere. As a result, smoke was responsible for ∼10%–30% reduction in solar power production during peak hours as recorded by the California Independent System Operator (CAISO) sites. In this study, we focus on a 9 d period in September when wildfire smoke had a profound impact on solar energy production. During the smoke episodes, hour-ahead forecasts utilized by CAISO did not include the effects of smoke and therefore overestimated the expected power production by ∼10%–50%. Here we use multiple observational networks and a numerical weather prediction (NWP) model to show that the wildfire events of 2020 had a significantly detrimental influence on solar energy production due to high aerosol loading. We find that including the contribution of biomass burning particles greatly improves the day-ahead solar energy bias forecast of both global horizontal irradiance and direct normal irradiance by nearly ∼50%. Our results suggest that a more comprehensive treatment of aerosols, including biomass burning aerosols, in NWP models may be an important consideration for energy grid balancing, in addition to solar resource assessment, as solar power reliance increases.

14 SOLAR ENERGY↗
DOE OSTI2024

Stochastic density functional theory combined with Langevin dynamics for warm dense matter

Here, this study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic complexity exhibits nearly linear scaling with system size and is inversely proportional to the temperature. Additionally, a linear-scaling stochastic approach is introduced to assess the Kubo-Greenwood conductivity, demonstrating exceptional stability for dc conductivity. Utilizing the developed tools, we investigate the equation of state, radial distribution, and electronic conductivity of hydrogen at a temperature of 30 000 K. As for the radial distribution functions, we reveal a transition of hydrogen from gaslike to liquidlike behavior as its density exceeds 4 g/cm 3 . As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7 eV, which may be an additional signature of a gas-liquid transition in hydrogen at 30 000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Idealized Large-Eddy Simulations of Stratocumulus Advecting over Cold Water. Part I: Boundary Layer Decoupling

Abstract We explore the decoupling physics of a stratocumulus-topped boundary layer (STBL) moving over cooler water, a situation mimicking warm-air advection (WADV). We simulate an initially well-mixed STBL over a doubly periodic domain with the sea surface temperature decreasing linearly over time using the System for Atmospheric Modeling large-eddy model. Due to the surface cooling, the STBL becomes increasingly stably stratified, manifested as a near-surface temperature inversion topped by a well-mixed cloud-containing layer. Unlike the stably stratified STBL in cold-air advection (CADV) that is characterized by cumulus coupling, the stratocumulus deck in the WADV is unambiguously decoupled from the sea surface, manifested as weakly negative buoyancy flux throughout the subcloud layer. Without the influxes of buoyancy from the surface, the convective circulation in the well-mixed cloud-containing layer is driven by cloud-top radiative cooling. In such a regime, the downdrafts propel the circulation, in contrast to that in CADV regime for which the cumulus updrafts play a more determinant role. Such a contrast in convection regime explains the difference in many aspects of the STBLs including the entrainment rate, cloud homogeneity, vertical exchanges of heat and moisture, and lifetime of the stratocumulus deck, with the last being subject to a more thorough investigation in Part II. Finally, we investigate under what conditions a secondary stratus near the surface (or fog) can form in the WADV. We found that weaker subsidence favors the formation of fog whereas a more rapid surface cooling rate does not. Significant Statement The low-lying blanketlike clouds, called stratocumulus (Sc), reflect much incoming sunlight, substantially modulating Earth’s temperature. While much is known about how the Sc evolves when it moves over warmer water, few studies examine the opposite situation of Sc moving over colder water. We used a high-resolution numerical model to simulate such a case. When moving over cold water, the Sc becomes unambiguously decoupled from the water surface, distinctive from its warm counterpart in which the Sc interacts with the water surface via intermittent cauliflower-like clouds called cumulus clouds. Such decoupling influences many aspects of the Sc–sea surface system, which combine to alter the ability of the Sc to reflect sunlight, thereby influencing the climate. This work laid the foundation for future work that quantifies the contribution of such a decoupled Sc regime to Earth’s radiative budget and climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Vertical-cavity surface-emitting phase shifter

This study proposes a novel technique for a 2D beam steering system using hybrid plasmonic phase shifters with a cylindrical configuration in a 2D periodic array suitable for LIDAR applications. A nanoscale VCSEP design facilitates a sub-wavelength spacing between individual phase shifters, yielding an expanded field of view and side lobes suppression. The proposed design includes a highly doped sub-micron silicon pillar covered by a thin layer of nonlinear material and an additional conductive metal layer. Characterization of a single VCSEP demonstrated a Free Spectral Range (FSR) of 53.28 ± 2.5 nm and a transmission variation of 3 dB, with V π L equal to 0.075 V-mm.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

2012-2013 Delaware Valley Household Travel Survey

The 2012-2013 Delaware Valley Household Travel Survey collected data for multiple planning purposes such as the calibration of a new activity-based travel demand model. It features data from households across nine counties in the region, including southern New Jersey and southeastern Pennsylvania. The Delaware Valley Regional Planning Commission (DVRPC) sponsored the survey, which was administered by Abt Srbi Inc. A sampling strategy was designed to recruit households for survey participation that would best represent overall regional travel trends. Households were selected randomly, but with special consideration given to under-represented geographies and transit propensity. On their assigned travel day, households were asked to record all trips made within a 24-hour period. Additionally, select households were chosen to participate in a wearable global positioning system (GPS) technology-based component of the study. A total of 811 participants wore the GPS system.

1Hz data↗
DOE OSTI2026

2004 Kansas City Regional Household Travel Survey

The 2004 Regional Household Travel Survey documented the travel behavior characteristics of Kansas City residents to update the area's transportation model. The Mid-America Regional Council and the Kansas and Missouri Departments of Transportation sponsored the survey, which was administered by NuStats. Activity and travel information was collected for all household members, regardless of age, during a specific 24-hour period. It relied on the willingness of households to provide demographic information about its members and vehicles and to have all household members record all travel and activity for a specific 24-hour period. The study also included a subsample of household vehicles with global positioning system (GPS) devices. The objectives of the GPS component were twofold: (1) to provide an independent data stream of vehicular travel in order to measure the accuracy of the travel data reported over the telephone, and (2) to obtain details about those trips that were captured by GPS but not reported over the telephone, in order to derive a trip-correction factor.

1Hz data↗
DOE OSTI2020

Regional Geologic Cross Sections for Potential Storage and Containment Zones in the MRCSP Region [plus Plates 1-6]

The regional characterization work conducted by the Geoteams during the MRCSP Phase III project period (2010 –2019) focused on the following tasks: (1) refinement of geologic seals/reservoir systems; (2) assessment of Atlantic Coastal Plain and offshore opportunities; (3) expanded assessments of oil and gas fields, particularly as they relate to enhanced recovery opportunities; (4) regional support for implementation of carbon capture utilization and storage (CCUS) in the partnership area; and (5) communication and data sharing. This report, entitled Regional Geology, has been prepared in association with (4), regional support for implementation of CCUS in the partnership area..

58 GEOSCIENCES↗
DOE OSTI2020

Peak Demand Savings from Efficiency: Opportunities and Practices [Slides]

Electricity systems are designed to meet peak demand - the maximum load during a specified period, typically in summer - even if that demand occurs only a few hours in a year. Yet most evaluations of electricity efficiency programs focus on reductions in annual energy use. However, these efficiency programs are also delivering peak demand savings at an affordable cost. A new study by the Department of Energy’s Lawrence Berkeley National Laboratory (Berkeley Lab) explores the program administrator (PA) cost - or the cost to implement an energy efficiency program to a utility or third party administrator - of saving peak demand through efficiency programs for electric utility customers. Berkeley Lab collected data on costs, annual energy savings, and peak demand savings for electricity efficiency programs for 52 utilities and other program administrators in 15 states between 2014 and 2018. The analysis focused on eight program types that represent 68% of the peak demand savings for the utilities and program administrators studied. The findings improve our understanding of which energy efficiency programs produce the most peak demand savings and their cost performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

ILAW Container Cost Reduction and Optimization Study

This study, performed on behalf of Washington River Protection Solutions (WRPS), examines the potential for making cost savings for the Immobilized Low Active Waste (ILAW) containers over the mission life of the Waste Treatment and Immobilization Plant (WTP). it builds on earlier study assessments 24590-LAW-RPT-M-01-001 Rev 0 ILAW Product Container Specifications Optimization Study and DOE/ORP-2013-02 Rev 0 Decision Analysis of Low-Active Waste Container Finishing Handling System Alternatives. The WTP design and installed equipment has evolved over an extended period ~20 years. Consequently, some of the existing requirements relating the ILAW containers may no longer be applicable under current mission plans where the glass filled containers are placed into the Integrated Disposal Facility (IDF) rather than stacked in an engineered purpose-built ventilated store as originally envisioned. The study team reviewed available WTP project reference documents to establish the functions the container must perform and assign requirements against each of these functions. With the assumptions that some of the existing WTP contract restrictions would not necessarily apply to the subsequent facility operations contract the container requirements were reviewed to identify those which were ‘hard constraints‘, imposed by regulatory requirements. Initially each of these hard constraints were reviewed, evaluated and documented to see if they precluded the use of an alternate less expensive material of construction, carbon steel, to the existing 304 L stainless steel in the current container specification. That review did not generate any fatal flaws for a change in material of construction to carbon steel allowing the study team to examine the impacts of material cost savings, potential changes to the design and requirements and impacts on interfaces of the containers with the existing WTP process equipment from container receipt, transfers, glass filling, cooling and export. In addition, a change in container target fill level was evaluated and qualitative, and quantitative where feasible, impacts to the container fabrication process assessed. Lastly, additional follow on development or testing activities to support the use of carbon steel were assessed and a recommended path forward with a ROM cost and timescale developed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Increasing Power Generation at the Patua Nevada Geothermal Field through Targeted and Adaptive EGS

In 2020, Patua Acquisition Company LLC, submitted the proposal “Increasing Power Generation at the Patua Nevada Geothermal Field through Targeted and Adaptive EGS”, in response to the DOE’s Geothermal Wells of Opportunity Funding Opportunity Announcement. The primary goal of the project was to convert an idle well, Patua 16-29, to an active producer and generate at least an additional 5 MWe at the Patua plant. The project was intended to provide an example of a reproducible methodology for well stimulation in Enhanced Geothermal Systems The project was proposed to be performed in three phases over a period of performance of four years. A first project go/no-go decision was made at the end of Phase 1 based on feasibility of the wellbore, site, and ability to realize a 5 MWe benefit from the project. Several factors were recognized that led to a no-go decision at this phase: • Electrical needs for placing the stimulated well on production were not considered in the initial scoping. Costs of pipeline costs were also underestimated in the original cost share. Easements and rights-of-way to establish a geothermal pipeline underneath or across an interstate highway were also found to be intractable on the time scale of the project. • The plant is injection limited, and no design or cost estimate was in place to handle the additional production needed to realize a 5 Mwe benefit. A new injection well would need to be drilled in addition to the other facility improvements to bring in the stimulated well. Patau Acquisition Company attempted to locate additional wells of opportunity that could realize the SOPOs goals, but was unsuccessful. As a result, this project is being terminated at the end of Phase 1.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

A Lyα Transit Left Undetected: the Environment and Atmospheric Behavior of K2-25b

K2-25b is a Neptune-sized exoplanet (3.45R {sub ⊕}) that orbits its M4.5 host with a period of 3.48 days. Due to its membership in the Hyades Cluster, the system has a known age (727 ± 75 Myr). K2-25b’s youth and its similarities with Gl 436b suggested that K2-25b could be undergoing strong atmospheric escape. We observed two transits of K2-25b at Lyα using HST/STIS in order to search for escaping neutral hydrogen. We were unable to detect an exospheric signature, but placed an upper limit of (R {sub p}/R {sub ⋆})∣{sub Ly α} < 0.56 at 95% confidence by fitting the light curve of the Lyα red wing, or < 1.20 in the blue wing. We reconstructed the intrinsic Lyα profile of K2-25 to determine its Lyα flux, and analyzed XMM-Newton observations to determined its X-ray flux. Based on the total X-ray and extreme ultraviolet irradiation of the planet (8763 ± 1049 erg s{sup −1} cm{sup −2}), we estimated the maximum energy-limited mass-loss rate of K2-25b to be 10.6{sub −6.13}{sup +15.2}×10{sup 10} g s{sup −1} (0.56M {sub ⊕} per 1 Gyr), five times larger than the similarly estimated mass-loss rate of Gl 436b (2.2 × 10{sup 10} g s{sup −1}). The photoionization time is about 3 hr, significantly shorter than Gl 436b’s 14 hr. A nondetection of a Lyα transit could suggest K2-25b is not significantly losing its atmosphere, or factors of the system are resulting in the mass loss being unobservable (e.g., atmosphere composition or the system’s large high-energy flux). Further observations could provide more stringent constraints.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Energy storage-based packetized delivery of electricity

Systems and methods for Energy Storage-based Packetized Delivery of Electricity (ES-PDE) are disclosed that are radically different from the operation of today's grid. Using ES-PDE, the loads are powered by the energy storage systems (ESS) the majority of the time and only receive packets of electricity periodically to charge the ESSs. Therefore, the grid operators can schedule the delivery of electricity packets to utilize the existing grid infrastructure. Since the customers are powered by the co-located ESSs they are not impacted by the grid operation in short term. Therefore, when grid outages occur, the customers still have power for some time, giving the grid more time to be fully restored.

Nguyen, Tu Anh↗