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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Calculations of the $np→dγ$ reaction in chiral effective field theory

Here, we present a calculation of the radiative capture cross section of the $np→dγ$ reaction in the low-energy range, where the M⁢1 reaction channel dominates. Employing the LENPIC nucleon-nucleon interaction up to the fifth order (N4LO) that is regularized by the semilocal coordinate space regulators, we obtain the initial and final state wave functions, and evaluate the phase shifts of the scattering state and deuteron properties. We derive the transition operator from the chiral effective field theory up to the next-to-next-to leading order (N2LO), where we also regularize the transition operator using regulators consistent with those of the interactions. We compute the capture cross sections, and the results show a converging pattern with the chiral-order expansion of the nucleon-nucleon interaction, where the regulator dependence of the results is weak when higher-order nucleon-nucleon interactions are employed. We quantify the uncertainties of the cross-section results due to the chiral-order truncation. The chirally complete and consistent cross-section results are calculated up to N2LO and they compare well with the experiments and other theoretical predictions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Automated Electric Vehicle Fleet Operations for On-Demand Service: Challenges and Opportunities

Automated/autonomous vehicle fleet operations within automated mobility districts have been studied over the past five years by the National Renewable Energy Laboratory, a US Department of Energy federally funded research and development center. This paper extends the analysis in this third phase of research underway to include considerations for electric vehicle operations and charging within a fleet of right-sized automated vehicles providing on-demand public mobility services. The current focus of research is on the operational complexities and associated challenges for automated/autonomous vehicles employing electric drivetrains and the resultant need for an efficient battery charging process while vehicles are operating in an "on-demand" mode of service. The blossoming of microtransit with shared-ride and point-to-point dispatching of each vehicle instills complex operations, with multiple mobility-on-demand transit operating sites being deployed, studied, and analyzed across North America. As a starting point, the authors' experience over the past 20 years with the analysis of automated transit network systems operating on and within dedicated and protected transitways provides initial insights into the system-level operational implications for maintaining a sufficient battery charge for a fleet of automated vehicles. Lessons learned through the prior analyses of automated transit network systems operating in on-demand service are identified, along with the capital cost implications for the requisite operating fleet size and charging station infrastructure for various approaches. These costs are summarized in juxtaposition with the benefits of realizing the higher goals of reducing environmental impacts and energy use within automated mobility districts as automated/autonomous vehicle technology matures. Finally, the discussion addresses key aspects of battery-electric propulsion for managed fleets in fully automated operation that will be studied as the third phase of research continues.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

A Large-Scale Hardware Experiment Demonstration of Operating High Inverter-Based Resource Power Systems With Grid-Forming Inverters

This paper presents experimental hardware results from a microgrid system as the penetration level of grid-forming (GFM) inverters increases. The experiment aims to showcase the advantages of GFM inverters in enhancing system stability and to investigate the operational challenges in systems relying entirely on inverter-based resources (IBRs). Five test scenarios are devised to progressively increase GFM inverter penetration levels: 0% (S1), 19% (S2), 37% (S3), 68% (S4), and 100% (S5). To ensure consistency, identical loading conditions and dynamic events are applied across all scenarios. The conducted tests include load step changes, output variation of grid-following (GFL) inverters during islanded mode, transition operations (such as synchronization to the grid and islanding), and rateof- change-of-frequency (ROCOF) and voltage jump tests during grid-connected mode. Key findings from the tests are summarized as follows: (1) Scenario S1 proved most challenging for load steps, and GFL variations because of insufficient GFM capacity, leaving the diesel generator unable to handle transient ridethrough; (2) Scenario S5 was the most difficult for transition operations, because the lack of a diesel generator to maintain stiff bus voltage resulted in unexpected reactive power flows during synchronization, causing the point of common coupling (PCC) breaker to trip; (3) Scenarios S4 and S5 were particularly challenging for ROCOF tests because of minimal system inertia, leading to large transients that triggered breaker trips; and (4) Scenario S4 exhibited the strongest voltage recovery capability because of the presence of the diesel generator and a higher number of GFM inverters, both of which possess the highest capacity for reactive power injection.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Cyclic versus Linear Alkylammonium Cations: Preventing Phase Transitions at Operational Temperatures in 2D Perovskites

Two-dimensional lead halide perovskites offer numerous attractive features for optoelectronics owing to their soft, deformable lattices and high degree of chemical tunability. While alteration of the metal and halide ions gives rise to significant modification of the bandgap energy, the organic spacer cations offer in-roads to tuning phase behavior and more subtle functionalities in ways that remain to be understood. Here, we study six variations of 2D perovskites changing only the organic spacer cations and demonstrate that these components intrinsically impact material response in important ways such as altering crystallographic structure, temperature-induced phase transitions, and photoluminescence emission. Two-dimensional perovskites containing commonly utilized aliphatic linear spacers, such as butylammonium, undergo phase transitions near room temperature. These transitions and temperature changes induce spacer-dependent variations in the emission spectra. Conversely, 2D perovskites comprising cyclic aliphatic spacers, such as cyclobutylammonium, are found to lack first-order phase transitions. These cyclic molecules are more sterically hindered within the crystal lattice, leading to temperature-induced contraction or expansion along certain crystallographic planes but no other significant thermal effects; additionally, they undergo changes in their emission spectra that cannot be explained by simple thermal expansion. Finally, given the similarities in the dielectric and chemical makeup of this set of six alkylammonium molecules, these results are unexpected and suggest a large structural and thermal phase space via spacer manipulation that could lead to improved 2D perovskite functionalization.

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

Risk Considerations of Transitioning CO2-EOR Field to CO2 storage Field: Case Study

In the United States (U.S.), carbon dioxide (CO2) injection wells at EOR sites are currently regulated as Class II wells under the U.S. Environmental Protection Agency’s (EPA) Underground Injection Control (UIC) program while dedicated geological CO2 storage (GCS) wells are considered Class VI wells. A CO2-EOR facility considering a transitioning from tertiary oil recovery to injecting CO2 for the primary purpose of long-term storage is required to obtain a Class VI permit where this transition poses an increased risk to underground sources of drinking water. This study considers how transitioning operations from CO2-EOR to storage can impact reservoir plume and pressure transient in the storage envelope, and how these changes could impact area of review and potential unwanted fluid migration. We developed a case study to assess subsurface response and leakage risks associated with a representative, hypothetical operation in a carbonate reservoir. This reservoir transitions from tertiary hydrocarbon recovery to dedicated GCS. Reservoir simulations were run for a set of credible CO2-EOR scenarios to estimate distributions of fluids phases and pressures throughout the model domain after CO2 flooding as well as forecasting the behavior of the reservoir after the transition to a dedicated storage phase. The evolutions from all simulated scenarios were used as the basis for leakage risk quantification using the National Risk Assessment Partnership’s Open-Source Integrated Assessment Model (NRAP-Open-IAM) with a novel reduced-order model to estimate time-dependent leakage of CO2, brine, and hydrocarbon fluids through potentially leaky wells. Results include a description of reservoir response, an estimate of the areal extent that could potentially be impacted by leakage to underground sources of drinking water, and estimates of the magnitude of potential leakage. Considerations for dedicated storage injection well selection, injectivity, and injection scheme performance and potential leakage risk are presented, with implications for risk assessment of well transition discussed. This study presents a risk-based workflow for the Class II to Class VI well transition. Integrating credible numerical simulation of viable CO2-EOR to dedicated CO2 storage with quantitative risk assessment tools, such as the NRAP-Open-IAM, will provide a valuable means to devise operational scenarios and inform decision-making related to storage benefit, leakage risk, and liability. Presented at the SPE/AAPG/SEG Carbon Capture Utilization and Storage Conference in Houston, TX, March 11-13, 2024.

Liu, Guoxiang↗
DOE OSTI2025

Modernizing the Nuclear Industry and New Ways of Working

Nuclear energy is recognized as the most feasible energy source towards achieving nation-wide net-zero goals (COP 208, MIT). Additionally, the demand for reliable, consistent energy supply is soaring with the construction of energy hungry data centers and AI tools. This means the construction of new nuclear and the continuation of current nuclear are a high national priority. However, this leaves the nuclear industry with a workforce challenge. The rising demand for nuclear power is threatened by an underpopulated workforce. There exist a few contributors to the decreased workforce such as skewed workforce demographics resulting in large-scale workforce retirement. Also, some plants have observed difficulty hiring and retaining skill sets that typically comprise the nuclear power workforce – specifically skilled craftsman. Those who are graduating with desirable skills are seeking employment in sectors that are more modern and culturally more aligned with younger generational values. Lastly, within the nuclear sector, skilled employees will be a competitive commodity as advanced plants come online offering work environments that incorporate modern technologies, skill sets, and opportunities for career advancement. These factors emphasize the need for legacy plants to modernize with a focus on the workplace environment and culture that meets younger generations’ skills, cultural expectations, and desire for advancement opportunities. Nuclear plants are actively engaged in deploying advancements that improve the management of systems, structures, and components as well as process improvements and technologies that can reduce the costs of operation and maintenance. However, the advancements must also be analyzed, reviewed and deployed in a manner that considers the impact on how people within the organization collaborate, communicate, make decisions, and solve problems. Neglecting to consider the cultural impact of modernization risks poor adoption, unrealized opportunities, or insignificant change toward helping attract new employees. The traditional way of working is not necessarily the way new generations want to engage with their employer. For instance, in a survey performed by North American Young Generation in Nuclear the top three reasons for younger nuclear employees to seek other job opportunities was seeking better work-life balance, a lack of advancement opportunities, and work culture and leadership style differences (Smyth et al. 2022). Integrated Operations for Nuclear (ION) is an approach for the nuclear industry to create long-term strategic modernization plans and analyze each advancement for the impact on people and processes and measure how those impacts flow up to support high-level, long-term plant goals and requirements. One principle of ION is to replace the current labor-centric operation style in legacy nuclear plants with data-centric collaborative operation styles. This paper will explain how transitioning operations to leverage centralized skills and responsibility, multi-skilled teams, and collaborative decision making can flatten the hierarchical structure in plants, enable greater individual efficacy while also offering more experiences and advancement opportunities to staff. Adopting the ION way of working shifts the industry mind-set towards more networked, collaborative, and modern way of working that will attract skilled, next-generation workers to operate the legacy nuclear fleet.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Error Bounds for Dynamical Spectral Estimation

Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Although the approach has been widely applied in biomolecular simulations, its error properties remain poorly understood. Here we analyze the error of a dynamical spectral estimation method called “the variational approach to conformational dynamics" (VAC). We bound the approximation error and estimation error for VAC estimates. Our analysis establishes VAC's convergence properties and suggests new strategies for tuning VAC to improve accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Do people spend travel time the way they think they would? a comparative study of generic and trip-specific travel time allocation using hybrid multiple discrete continuous (MDC) framework

Unlike driving alone, public transportation allows one to engage in extraneous activities while traveling – often referred to as travel-based multitasking. Research involving travel-based multitasking often relies on either generic (i.e. not related to an actual trip) or revealed (i.e. related to an executed trip) data. The data collected for this study provided a unique opportunity to compare the generic and trip-specific preferences while traveling on public transportation. To this end, the study develops two integrated choice and latent variable models with multiple discrete-continuous (MDC) kernels to simultaneously model the activity selection and the time allocation for generic and trip-specific data, respectively. According to the results the trip-specific data could identify more nuances in the travel-based multitasking behavior than the generic data. Finally, the heterogeneity identified by the developed models will be helpful for the transit operators in providing appropriate facilities (e.g. internet access, reading lights) along various transit corridors.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Ab Initio Calculation of the Contact Operator Contribution in the Standard Mechanism for Neutrinoless Double Beta Decay

Starting from chiral nuclear interactions, we evaluate the contribution of the leading-order contact transition operator to the nuclear matrix element (NME) of neutrinoless double-beta decay, assuming a light Majorana neutrino-exchange mechanism. The corresponding low-energy constant (LEC) is determined by fitting the transition amplitude of the nn → ppe – e – process to a recently proposed synthetic datum. We examine the dependence of the amplitude on similarity renormalization group (SRG) scale and chiral expansion order of the nuclear interaction, finding that both dependences can be compensated to a large extent by readjusting the LEC. We evaluate the contribution of both the leading-order contact operator and standard long-range operator to the neutrinoless double-beta decays in the light nuclei 6,8 He and the candidate nucleus 48 Ca. Furthermore, our results provide the first clear demonstration that the contact term enhances the NME by 43(7)% in 48 Ca, where the uncertainty is propagated from the synthetic datum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Scattering using real-time path integrals

Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While imaginary time treatments of scattering are possible, imaginary time is not a natural framework for treating scattering problems. More importantly, quantum algorithms for calculating path integrals require real-time evolution. Purpose: Here, we test a recently introduced method for performing direct calculations of scattering observables using real-time path integrals in order to understand the challenges facing real-time path integral calculations of scattering observables. Method: The computations are based on a new interpretation of the path integral as the expectation value of a potential functional on cylinder sets of continuous paths with respect to a complex probability distribution. The method can in principle be applied to arbitrary short-range potentials. Results: The method is applied to compute matrix elements of Møller wave operators applied to narrow wave packets. These are used to calculate half-shell sharp-momentum transition matrix elements for one-dimensional potential scattering. The calculations for half-shell transition operator matrix elements converge to the numerical solution of the Lippmann-Schwinger equation. Conclusions: This work presents a proof in principle that scattering observables can be computed using real-time Feynman path integrals. While the computational method is not efficient, it can be improved. It provides a laboratory for studying quantum computational algorithms that are applicable to scattering problems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Chiral effective field theory calculations of weak transitions in light nuclei

In this work, we report quantum Monte Carlo calculations of weak transitions in A≤10 nuclei, based on the Norfolk two- and three-nucleon chiral interactions, and associated one- and two-body axial currents. Furthermore, we find that the contribution from two-body currents is at the 2–3% level, with the exception of matrix elements entering the rates of 8Li, 8B, and 8He β decay. These matrix elements are suppressed in impulse approximation based on the (leading order) Gamow Teller transition operator alone; two-body currents provide a 20–30% correction, which is, however, insufficient to bring theory in agreement with experimental data. For the other transitions, the agreement with the data is satisfactory, and the results exhibit a negligible to mild model dependence when different combinations of Norfolk interactions are utilized to construct the nuclear wave functions. We report a complete study of two-body weak transition densities which reveals the expected universal behavior of two-body currents at short distances throughout the range of A=3 to A=10 systems considered here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

AI Driven Optimization of Public Transit

This project explores the application of AI-driven methods to optimize public transit operations for the Chattanooga Area Regional Transportation Authority (CARTA). By leveraging data analytics, machine learning, and predictive modeling, the initiative seeks to enhance system efficiency, improve rider experience, and support sustainability goals. This research, supported by the National Science Foundation and the U.S. Department of Energy, integrates real-time transit data with advanced computational tools to inform decision-making, optimize routes, and balance operational demands. The work exemplifies a forward-looking model for mid-sized cities aiming to modernize mobility systems through intelligent technology integration.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Keyhole-mode Microscopy Dataset for Laser Powder-bed Fusion Modeling

Laser powder-bed fusion (LPBF) is an additive manufacturing (AM) technology that uses high-power sintering lasers to precisely construct metal designs. Material is accumulated by selectively sintering regions of a metal powder layer to a growing structure underneath forming a 3D geometry. Certain conditions make fusion in this process to operate in "keyhole-mode," characterized by targeted materials evaporating as plasma. While keyhole-mode operations can produce deeper molten pools than that observed in "conduction-mode", this mode of operation is often undesirable, as its molten regions can collapse on themselves, encapsulating metal vapors and forming cavities. The formation of such cavities negatively affects strength and consistency of the fused materials. To identify and avoid these detrimental effects of keyhole-mode operation, considerable data collection and analysis regarding this mode of operation is needed. Therefore, under the support of the "Open Data Initiative," Lawrence Livermore National Lab is releasing a dataset for analysis of this keyhole effect, and the conditions which transition operation from conduction-mode to keyhole-mode melting. This dataset consists of 600+ micrographs from laser powder-bed single track runs, with differing cross-section angles and input parameters, operating under both normal and keyhole mode operations. This journal documents the collection, organization, and usage of this dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-space Green's function approach for intrinsic losses in x-ray spectra

Intrinsic inelastic losses in x-ray spectra originate from excitations in an interacting electron system due to a suddenly created core-hole. These losses characterize the features observed in x-ray photoemission spectra (XPS), as well as many-body effects such as satellites and edge-singularities in x-ray absorption spectra (XAS). However, they are usually neglected in practical calculations. As shown by Langreth these losses can be treated within linear response in terms of a cumulant Green's function in momentum space. Here we present a complementary ab initio real-space Green's function generalization of the Langreth cumulant in terms of the dynamically screened core-hole interaction W c (ω) and the independent particle response function. Here we find that the cumulant kernel β⁡(ω) is analogous to XAS, but with the transition operator replaced by the core-hole potential with monopole selection rules. The behavior reflects the analytic structure of the loss function, with peaks near the zeros of the dielectric function, consistent with delocalized quasiboson excitations. The approach simplifies when W c (ω) is localized and spherically symmetric. In conclusion, illustrative results and comparisons are presented for the electron gas, sodium, and some early transition metal compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab initio benchmarks of neutrinoless double- β decay in light nuclei with a chiral Hamiltonian

Here, we report ab initio benchmark calculations of nuclear matrix elements (NMEs) for neutrinoless double-β (0νββ) decays in light nuclei with mass numbers ranging from A = 6 to A = 22. We use the transition operator derived from light-Majorana neutrino exchange and evaluate the NME with three different methods: two variants of in-medium similarity renormalization group (IMSRG) and importance-truncated no-core shell model (IT-NCSM). The same two plus three nucleon interaction from chiral effective field theory is employed, and both isospin-conserving (ΔT = 0) and isospin-changing (ΔT = 2) transitions are studied. We compare our resulting ground-state energies and NMEs to those of recent ab initio no-core shell model and coupled-cluster calculations, also with the same inputs. We show that the NMEs of ΔT = 0 transitions are in good agreement among all calculations, at the level of 10%. For ΔT = 2, relative deviations are more significant in some nuclei. The comparison with the exact IT-NCSM result allows us to analyze these cases in detail, and indicates the next steps toward improving the IMSRG-based approaches. The present study clearly demonstrates the power of consistent cross checks that are made possible by ab initio methodology. This capability is crucial for providing meaningful many-body uncertainties in the NMEs for the 0νββ decays in heavier candidate nuclei, where quasiexact benchmarks are not available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Sustainability, Scalability, and Resiliency of the Town of Innisfil Mobility-on-Demand Experiment: Preliminary Results, Analyses, and Lessons Learned

In 2017, the town of Innisfil, Ontario, launched Innisfil Transit in partnership with Uber, a transportation network company, to provide a subsidized on-demand public mobility service as an alternative to investing in a new fixed-route bus service. The performance of Innisfil Transit is documented in a 2021 Ryerson University report by Sweet, Mitra, and Benaroya, which shows greater cost effectiveness of the mobility provided over the proposed bus alternative. This paper expands on those findings by assessing Innisfil Transit with respect to sustainability, scalability, and resiliency. First, we quantify the energy and emissions of this program relative to traditional transit and driving alone across varying powertrains. We then characterize a conservative first-order estimate of the percentage of US communities that fall within a similar spatial-demographic tier as Innisfil. Replicability also hinges on service cost and performance in comparison to average values for low-density transit in the US. Lastly, most transit agencies experienced a significant drop in demand (as much as 90%) with slowly rebounding ridership since the onset of the COVID-19 pandemic. The resiliency of the Innisfil program to the pressures induced by the pandemic is examined in comparison to other transit operations. The lessons learned across these three dimensions complement prior work to better understand the efficiency and sustainability of on-demand public mobility service for low-density communities like Innisfil.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Sustainability, Scalability and Resiliency of the Town of Innisfil Mobility-on-Demand Experiment: Preliminary Results, Analyses, and Lessons Learned: Preprint

In 2017, the Town of Innisfil, Ontario launched Innisfil Transit in partnership with Uber, a transportation network company, to provide a subsidized on-demand public mobility service as an alternative to investing in a new fixed-route bus service. The performance of Innisfil Transit is documented in a 2021 Ryerson University report which shows greater cost effectiveness of the mobility provided over the proposed bus alternative (Sweet, Mitra, and Benaroya 2021). This paper expands on those findings by assessing Innisfil Transit with respect to sustainability, scalability, and resiliency. First, we quantify the energy and emissions of this program relative to traditional transit and driving alone across varying powertrains. We then characterize a conservative first-order estimate of the percentage of US communities that fall within a similar spatial-demographic tier as Innisfil. Replicability also hinges on service cost and performance in comparison to average values for low-density transit in the US. Lastly, most transit agencies experienced a significant drop in demand (as much as 90%) with slowly rebounding ridership since the onset of the COVID-19 pandemic. The resiliency of the Innisfil program to the pressures induced by the pandemic is examined in comparison to other transit operations. The lessons learned across these three dimensions complement prior work to better understand the efficiency and sustainability of on-demand public mobility service for low-density communities like Innisfil.

ADVANCED PROPULSION SYSTEMS↗