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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Towards a Description of the Ground State Properties of LiHm Complexes and Reaction Energetics of Hydrogenation of Small Li Clusters using VQE-based Quantum Chemical Calculations

<span style="font-family: Roboto; font-size: 11pt;">This presentation describes the utilization of the variational quantum eigensolver (VQE) using a unitary coupled cluster with singles and doubles (UCCSD) ansatz to simulate a series of LiH</span><sub style="font-family: Roboto; font-size: 11pt;">n</sub><span style="font-family: Roboto; font-size: 11pt;"> molecules (n=1-3), including their singly charged ions. The performance is considered using a simulator by systematically increasing system size, providing data to compare against future VQE calculations. The predicted energy profiles are in semi-quantitative agreement with highly accurate CCSD/FCI methods.</span>

quantum computing↗
DOE OSTI2024

Breaking the Limit of Size-Dependent CO2RR Selectivity in Ag Nanoparticle Electrocatalysts through Electronic Metal-Carbon Interactions: Insights from Computational Hydrogen Electrode Calculations

This poster highlights the use of computational hydrogen electrode approach to explain the improved activity and selectivity of Ag nanoparticle catalysts for CO2 to CO conversion observed in the experiments. The calculations predict a charge transfer from the Ag nanoparticle to a defective carbon surface, stabilizing the *COOH intermediate through reduced antibonding orbital overlap, significantly reducing the *COOH formation energy barrier, and improving CO2-to-CO conversion selectivity compared with Ag nanocluster on defect-free carbon. These results provide new insights into carbon-supported electrocatalysts for CO2RR and introduce a new approach for creating active and selective nanocatalysts.

electrocatalysis↗
DOE OSTI2025

Coupling between collective modes in the deformed 98 Zr nucleus: Insights from consistent HFB+QRPA calculations with the Gogny interaction

The Zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our understanding of the microscopic picture of nuclei. To explore some of these underlying coupling features, and to test the predictive power of a state-of the-art nuclear structure approach, we provide a detailed analysis of the properties of 90,96,98Zr. This region includes a benchmarking case and offers insights into nuclear deformation phenomena. To investigate the coupling between collective modes in deformed nuclei, we focused our analysis on the ground and excited-state properties of these isotopes, employing a consistent approach with the axially-symmetric deformed Hartree-Fock-Bogoliubov (HFB) and the Quasiparticle Random Phase Approximation (QRPA) framework, both using the Gogny D1M force. This approach effectively describes both low-lying and giant-resonance states. We devoted special attention to the deformed 98Zr nucleus, where we confirm the existence of coupling between monopole and quadrupole excitations through the K π = 0 + QRPA components and demonstrate an analogous dipole-octupole coupling through the K π = 0 − and K π = 1 − components. Intrinsic transition densities and associ ated radial projections illustrate the coupling. Our work complements and extends earlier studies carried out using density-functional-based methods and notably, we included the complete Coulomb interaction also in the pairing fields, i.e. we treat terms exactly that are approximated in typical calculations that use the Gogny D1 and D2 interaction families.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

FSEN Reaction Rate Calculations in MCNP [Slides]

FSEN provides an opportunity to quickly calculate sensitivities to orthogonal measurements during integral experiments. Toy problem has been deployed to expand on verification of FSEN for reaction rate ratios. While there is decent agreement, further investigation must be done on multiplication’s impact on sensitivity vector.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Expansion and Update of the R&D Feedstock Carbon Intensity Calculator (FD-CIC) for R&D GREET 2025

The R&D Feedstock Carbon Intensity Calculator (R&D FD-CIC) is a transparent and easy-touse tool to estimate feedstock-specific carbon intensity (CI) of biofuel feedstocks, and to examine potential CI variations of different farming practices to grow agricultural feedstocks for biofuel production. The objective of the tool is to assess potential effects of different farming practices with underlined factors to reduce uncertainties in such assessment and help R&D activities. The original work and early versions of R&D FD-CIC were supported by Advanced Research Projects Agency–Energy (ARPA-E) of the Department of Energy, with recent support by the Bioenergy Technologies Office of the Department of Energy. The tool uses life cycle inventory (LCI) data of key farming inputs from the R&D Greenhouse gases, Regulated Emissions, and Energy use in Technologies (R&D GREET) model. The system boundary of R&D FD-CIC covers the cradle-to-farm-gate activities, including upstream emissions related to farming input manufacturing and feedstock production.

09 BIOMASS FUELS↗
DOE OSTI2025

As-Run Neutronic Calculations of HFIR Mini-Fuel Experiments: Guidelines for Analysts

This report provides guidelines for analysts performing radiation transport calculations for mini-fuel experiments irradiated in the High Flux Isotope Reactor (HFIR). Procedures, practical recommendations, and modeling conventions which are essential to ensuring consistency and high fidelity in as-run simulations have been compiled. The content is intended to be a portion of the official training material for new staff in this area, offering both technical references and practical guidance derived from previous experience. This report is a living document and will be periodically updated to incorporate new developments, methodological improvements, and lessons learned from ongoing and future irradiation campaigns.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Comparison Calculations of Subcritical Limits in ANSI/ANS-8.1 [Slides]

The calculations presented in this paper were performed with ENDF/B-VIII.0 and SCALE 6.3.1 to provide users with perspective on what the current k eff values are for the SCLs listed in ANS-8.1. There are multiple SCLs that exceed the reference value of 0.98. This may indicate that these values need to be adjusted by the WG for the next iteration of the standard.

ENDF↗
DOE OSTI2024

Recommendations for an Applicant to Calculate Activity Data for Greenhouse Gases Estimates

In 2009, the U.S. Nuclear Regulatory Commission (NRC) directed the NRC staff to address climate change issues and consider the impacts of the emissions of carbon dioxide (CO 2 ) and other greenhouse gases (GHGs) in its environmental reviews for major licensing actions (NRC 2009b). To implement this direction from the Commission, the staff issued guidance in 2011 and updated guidance in 2014 in Attachment 1 to Interim Staff Guidance COL/ESP-ISG-026 (NRC 2011; NRC 2014). This guidance provides a simpler method than the method described in RG 4.2 Rev. 3, that an applicant can use to meet the plant parameter envelope (PPE) value from the Generic Environmental Impact Statement for Licensing of New Nuclear Reactors (NR GEIS). NRC staff estimated the 97-year lifecycle GHG emissions from a reference 1000 megawatt electrical (MWe) light-water reactor (LWR) for various activities associated with construction, operation (including uranium fuel cycle), and decommissioning of nuclear power plants and presented the results in Appendix H of the NR GEIS. Appendix H of the NR GEIS includes estimates of direct emissions from construction equipment and emergency diesel engines in a nuclear facility and indirect emissions from workforce vehicular traffic, fuel transportation and the uranium fuel cycle. The NR GEIS Section 3.3 extended the estimates in Appendix H for the installation of two 1000 MWe nuclear reactors on the same site. Scaling factors were used to extrapolate the GHG emissions of a reference 1000 MWe reactor to a two-unit nuclear reactor plant (each reactor unit generating 1000 MWe). GHG emission estimates for building, operation, decommissioning and safe storage (SAFSTOR) for a two-unit nuclear reactor plant would be based on the plant’s physical size, and therefore estimates for these source categories were assumed to be twice the value of the reference 1000 MWe reactor. However, GHG emissions from the fuel cycle (including fuel transportation) were scaled upward by a factor of 3, based on plant efficiencies greater than the 80 percent assumption in Appendix H. Table 1 below shows the PPE emissions for two 1000 MWe nuclear reactors as provided in NR GEIS. The total GHG emissions for two 1000 MWe reactors were calculated as 2,534,000 metric tons (MT) of CO 2 equivalent (CO 2 (e)) based on a 97 year GHG life cycle period. The GHG emissions lifetime of 97 years for a reference nuclear reactor includes a 7-year building phase, 40 years of operation, 10 years of active decommissioning, and 40 years of SAFSTOR operations (NRC 2024). Construction equipment and vehicular traffic from workers commute would contribute to the GHG emissions during a 7-year building phase. Uranium fuel cycle, vehicular traffic, fuel and waste transportation, and testing of standby diesel generators would contribute to GHG emissions during the 40-year operations phase. While NRC’s regulations allow up to 60 years of reactor facility decommissioning, Appendix H estimated that most of the GHGs would occur over an estimated 10-year period during which to the licensee would engage in significant demolition and earth-moving activities, as discussed in Supplement 1 to NUREG-0586 (NRC 2002). Vehicular traffic by the workforce during a 40-year SAFSTOR period would additionally contribute GHG emissions. The carbon footprint for a 40-year SAFSTOR period was separately analyzed from the decommissioning activities as provided in Table YYYY-2 of the staff issued guidance in 2011 (NRC 2011).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Design and calculations for HWR Strongback

The PIP-II Superconductive Linac is a linear accelerator that provides the first stage of beam acceleration. The velocity increase is achieved through a sequence of different cryomodules, where all the cavities are aligned to form a continuous string. The cryomodule team is currently developing a spare for the HWR cryomodule. This spare will not be an exact replica of the existing one, but rather will be based on the SSR f650 cryomodule design created for PIP-II . Each cavity , magnet , and coupler form a unit, with a total of eight units per string. These components, together with additional equipment (such as piping , the thermal shield , and beamline interconnections ), are supported by the Strongback . The aim of this project is to develop a brand-new Strongback design for HWR cavities, and to perform the related analyses and calculations in order to meet the required specifications.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Calculations Document

Figure 1 shows a simplified model schematic of the Tetracage target design. In this figure the green lines represent the Tetracage yarns, which consist of two parallel yarns on the top and two parallel yarns on the bottom with the pairs in a cross hatched pattern. For simplicity, as we are only considering vertical forces, we will perform calculations without consideration for the two pairs of yarns being perpendicular to each other. Also worth noting is the model shows the yarns extending directly to the capsule then closely hugging it – in reality, the yarns behave as you would expect where they hug the capsule only as much as the geometry of their deflection allows, similarly to if you held a tennis ball with a pair of parallel strings anchored at opposing ends. The dashed black lines show the path the yarns take straight across from slot glue point to slot glue point before the target is closed and the capsule deforms them. The variable r corresponds to the capsule outer radius. The variable L corresponds to the hohlraum inner radius. The variable a corresponds to the yarn offset from the center of the diagnostic band. The variable d corresponds to the wire deflection vertically.

42 ENGINEERING↗
DOE OSTI2025

An Educational Guide for 2D Stellar Structure Calculations of Rapidly Rotating Stars using the ESTER code

The Evolution STEllaire en Rotation (ESTER) code is the first 2D stellar structure code to be made open-source and freely available to the astronomy and astrophysics community. An important and novel advancement of this code is that it can reproduce the distorted shape and observable signatures (e.g., gravity darkening) of rapidly rotating stars. ESTER also calculates the steady-state large-scale flows within the star, namely their differential rotation and associated meridional circulation. In this report, we explore and document the physics implemented within version 1.1.0rc2 of the ESTER code, in a way that complements published descriptions. We illustrate this physics by plotting how stellar structure parameters vary through stellar interiors at a range of latitudes and at different angular velocities. We investigate how the thin convective envelopes of intermediate mass stars vary with latitude when rapidly rotating, becoming deeper and thicker near the equator. Simple comparisons of ESTER model predictions (e.g., central temperature and density, luminosity) with the output from the Modules for Experiments in Stellar Astrophysics (MESA) code [Paxton et al., 2010] shows generally good agreement. Additional comparisons provide important benchmarking and verification for ESTER as a comparatively young code. Finally, we provide a guide for installing and running the code on our local university cluster, aimed at helping students to begin work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

ACRRF High-Bay Dose Calculations using MCNP (Part A)

Analytical tools and models have been developed as a starting point for directly assessing dose in the Annular Core Research Reactor Facility (ACRRF) due to reactor operation. Key results include peak dose along the Central Cavity (CC) centerline (beamline) at the cavity level, dose throughout the High-Bay (HB), and dose on the facility roof for partially-shielded reactor operation where the 4” insert is removed from the CC Shield Plug (SP). Model results in the beamline are benchmarked against measured doses from passive dosimetry evaluations. Personnel total (neutron and gamma) dose in the ACRRF HB is calculated using Monte Carlo N-Particle (MCNP). Various CC and SP configurations are analyzed, including unshielded (no SP) and partially shielded (SP installed but 4” insert removed). Novel application of Variance Reduction (VR) techniques, namely the Surface Source Write (SSW) and Surface Source Read (SSR) capabilities in MCNP, enable impressive resolution (in a Monte Carlo modeling sense) of dose throughout much the facility. The VR techniques reduce stochastic error for challenging tallies, with more advanced techniques explored in the companion to this report (Part B) [1]. Supplementary studies (including a verification analysis) and pedagogic evaluations in Part B involve neutron spectra, angular distributions, and the dose impact of facility characteristics. With the SP 4” insert removed and the Lead-Boron (44”) Bucket (LB–44) in the reactor cavity, Total Effective Dose (TED) within the CC beamline is ≈140 rem per 300 MJ of reactor yield (or 3900 rem per hour at 100% Steady-State (SS) power). With no SP (unshielded) and a Free-Field (FF) cavity, TED within the beamline is ≈610 rem per 300 MJ (or 17000 rem per hour at 100% SS power). Due to the predicted collimation of radiation by the reactor pool (and partial SP, if present), beamline dose is much greater than the scattered radiation field surrounding the cavity and reactor tank. Comparisons are made to beamline dosimetry measurements to validate the model. Model predictions agree reasonably well (⪅10%) with measured quantities of neutron fluence, gamma fluence, and spectral metrics. Away from the beamline, comparisons made to previous dose measurements in the HB agreement within an order of magnitude.

61 RADIATION PROTECTION AND DOSIMETRY↗