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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Improved semiclassical model for real-time evaporation of matrix black holes

In this paper, we study real-time classical matrix mechanics of a simplified 2 × 2 matrix model inspired by the black hole evaporation problem. This is a step towards making a quantitative model of real-time evaporation of a black hole, which is realized as a bound state of D0-branes in string theory. The model we study is the reduction of Yang–Mills in 2 + 1 dimension to 0 + 1 dimensions, which has been corrected with an additional potential that can be interpreted as a zero-point energy for fermions. Our goal is to understand the lifetime of such a classical bound state object in the classical regime. To do so, we pay particular attention to when D-particles separate to check that the “off-diagonal modes” of the matrices become adiabatic and use that information to improve on existing models of evaporation. It turns out that the naive expectation value of the lifetime with the fermionic correction is infinite. This is a logarithmic divergence that arises from very large excursions in the separation between the branes near the threshold for classical evaporation. The adiabatic behavior lets us get some analytic control of the dynamics in this regime to get this estimate. This divergence is cutoff in the quantum theory due to quantization of the adiabatic parameter, resulting in a long lifetime of the bound state, with a parametric dependence of order log(1/ℏ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Verifiable Fuel Cycle Simulation

The Verifiable Fuel Cycle Simulation (VISION) is a system-dynamics model of the entire nuclear fuel cycle, from mining to disposal, using user-defined deployment scenarios, fuel recipes, and recycling parameters. It is written in the PowerSim simulation environment and utilized MS Excel to manage data inputs and outputs.

Hays, RossD (0000000184587539)↗
DOE OSTI2024

Development of prechamber enabled mixing-controlled combustion strategy for ultra-low methane emissions from lean burn natural gas engines

This numerical study explores the optimization of Prechamber Enabled Mixing-Controlled Combustion (PC-MCC) using natural gas in heavy-duty engines, aiming to enhance combustion efficiency to minimize methane slip and NOx emissions. The approach involves a prechamber ignition system, distinct from conventional spark ignition (SI) systems, to initiate combustion of direct injected natural gas. By leveraging the robust ignition characteristics of the prechamber, the PC-MCC method demonstrates significant potential in achieving efficient combustion akin to diesel engines but with lower greenhouse gas emissions. The research evaluates the effects of various geometric and operational parameters on the combustion process and emissions, including prechamber volume, nozzle diameter, direct injector (DI) geometry, and engine operating strategies. Computational Fluid Dynamics (CFD) simulations are utilized, focusing on a heavy-duty, single-cylinder engine modeled after the Caterpillar C9.3B engine. Key findings indicate that a prechamber volume of 3 cc, coupled with a nozzle diameter of 2.75 mm for two prechamber holes, strikes an optimal balance between combustion efficiency and emissions reduction. This configuration ensures robust combustion across a range of operating conditions while maintaining methane slip within targeted limits. Further investigation into DI geometry shows the significance of the injector umbrella angle and nozzle diameter in shaping the fuel-air mixing and combustion dynamics. An umbrella angle of 130° and a nozzle diameter of 300 microns are identified as optimal, promoting rapid and efficient combustion with minimized methane and NOx emissions. The study also investigates the impact of injection timing and pressure, highlighting their roles in controlling combustion timing and influencing emissions levels. Advanced injection timing is found to be crucial in achieving the desired low methane slip, whereas retarded injection timing assists to reduce NOx emissions while having a slight increase in methane emissions. Operating strategies incorporating various levels of Exhaust Gas Recirculation (EGR) are assessed for their effectiveness in further reducing emissions. The research demonstrates that a judicious combination of internal hot EGR and careful calibration of DI pressure and SOI timing can achieve significant reductions in NOx emissions while keeping methane slip under control. Specifically, an internal EGR level of 15%–25%, combined with DI pressures of 200–300 bar and injection timings at or after top dead center, is recommended. These findings contribute valuable insights into the development of advanced combustion techniques for natural gas engines, offering a viable pathway to reduce methane slip without compromising engine efficiency or performance. The PC-MCC system presents a promising solution for the future of heavy-duty natural gas engine technology to reduce methane emissions.

Nsaif, Osama↗
DOE OSTI2025

Hydrology controls thermokarst and alters carbon cycling and methane emissions in peatlands near the southern limit of permafrost: Model Inputs and Outputs

This dataset contains model inputs and simulation outputs associated with the study “Hydrology controls thermokarst and alters carbon cycling and methane emissions in peatlands near the southern limit of permafrost.” The ecosys model was extended to represent thermokarst processes in laterally coupled two-dimensional transects and applied to the Scotty Creek basin (Northwest Territories, Canada). The ecosys model and documentation is available for download at https://github.com/jinyun1tang/ECOSYS. The dataset contains the inputs used to run the model for this study (meteorological forcing data (1950–2018) and site-specific soil and vegetation parameters) and model outputs used to generate Figure 3 and Figure 4 in the paper (simulated ground thermal and hydrologic states, vegetation dynamics, and carbon fluxes).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

PIC Simulations of One-side Multipactor on Dielectric

Breakdown of dielectric RF windows is an important issue for particle accelerators and high-power RF sources. One of the generally considered reasons for the RF windows failure is the multipactor on dielectric surface. The multipactor may be responsible for excessive heating of dielectric and discharge of charges that accumulated in ceramic due to secondary emission. In this study the comprehensive self-consistent PIC simulations with space charge effect were performed in order to better understand the dynamic of one-side multipactor development and floating potential on dielectric induced by the emission. The important correlations between the multipactor parameters at saturation and the secondary emission properties of dielectric and the applied RF field parameters were found and are reported in the paper.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Capture Cavities for the CW Polarized Positron Source Ce+BAF

The initial design of the capture cavities for the continuous wave (CW) polarized positron beams at Jefferson Lab (Ce+BAF) is presented. A chain of standing wave multi-cell copper cavities inside a solenoid tunnel are selected to bunch/capture positrons. The cavity design strategy is presented to accommodate constrains from the large phase distribution of the incident beams, RF power, radiation and RF heating, beam loading, etc. to improve the capture efficiency. A matrix of design parameters' range are given for future system optimization when the capture cavities are considered together with other sub-systems and beam dynamics. The contents will also be useful for other CW cavity design for beams with large phase space distribution.

Wang, Shaoheng↗
DOE OSTI2024

Core Model Proposal #399: Updating the SSP Database (v3.0) (Population, GDP, and Labor Force) and Labor Productivity (KLEM)

This Core Model Proposal (CMP) updates the Shared Socioeconomic Pathway (SSP) database to a recent version (v3.0.1; released in 2024) within GCAM. Currently, GCAM relies on socioeconomic drivers, including population, GDP, and labor force projections, from the original SSP database version released in 2013. These projections, provided by independent socioeconomic dynamic models (e.g., multi-dimensional demographic models and macroeconomic models of convergence growth), may need regular updates when (1) near-term observations become available and (2) there are updates and advancements in the socioeconomic modeling. Timely updates of socioeconomic drivers in global economic equilibrium and multisector dynamic modeling will ensure (1) alignment of historical years and near-term projections with observations, enhancing base year calibrations, including calibration parameters and labor productivity, and (2) improvement of long-term projections with updated socioeconomic drivers, which set the scale of the economy. This CMP updates the SSP data (from v2013 to v2024) and also fixes/reconciles historical GDP data sources in GCAM. We investigate the impact of these updates on GCAM projections.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Time-, space-, and molecule-resolved multiple plasma reactive species in complex settings using an innovative approach of cavity ringdown spectroscopy (Project Final Report)

The primary research goal of this 2-year project is to demonstrate the feasibility of an innovative approach to measure reactive plasma species in the most challenging settings: right on the surface of water and under water. We propose to use the Brewster angle-cavity ringdown spextroscopy (BA-CRDS). Research objectives include: 1) Measurements of OH and NO in the plasma gas-phase zone (Z1) using different types of LTP sources including continuous and pulsed plasma jets, sheets, torches, etc. 2) Measurements of OH and NO in the multiphase reaction zones, right on the surface of water (Z2) and under water (Z3). 3) RS formation and loss mechanisms and reaction dynamics in the three zones. 4) Generalization of the proposed system to be configurable with other selected innovative techniques for other LTP parameters; invitation of selected PIs to form a strong collaborative team to pursue the follow-up effort (Category-2).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Large Language Model for Validation, Optical Calibration, and Learning (VOCAL) Distributed Temperature Sensing Interface

Distributed temperature sensing (DTS) using fiber optic sensors (FOS) offers a promising method for temperature measurements in advanced reactors, such as sodium fast reactors and molten salt cooled reactors. To support the calibration and validation of DTS measurements, Argonne National Laboratory developed the Validation, Optical Calibration, and Learning (VOCAL) software package. This report describes the integration of a local large language model (LLM) with a retrieval-augmented generation (RAG) system into the VOCAL interface to serve as an interactive user assistant. The LLM framework enhances the VOCAL platform’s accessibility to users by explaining interface components, clarifying inputs and outputs, and answering user queries dynamically in real-time. The accuracy of the LLM assistant performance was evaluated with 20 queries regarding the interface and its parameters using experimental data from the Thermal Hydraulic Experimental Test Article (THETA) facility. Results demonstrate that the LLM achieved a 95% accuracy rate, with a BERTScore of 0.8816 and SBERT value of 0.7417. Furthermore, validation of the RAG system within the LLM framework showed optimal accuracy with k-values between 1 and 2 using the k-refinement convergence test. The prompt perturbation analysis demonstrated good initial consistency for the RAG system, exhibiting the highest accuracy under punctuation variations and the greatest sensitivity under query reordering. Notably, the model’s errors were limited to data retrieval failures rather than factual hallucinations, reinforcing its baseline reliability. The integration of LLM provides a highly accurate, userfriendly enhancement to the VOCAL platform without disrupting its core computational capabilities for FOS calibration and validation.

Hong, Evan↗
DOE OSTI2025

Planar Collisionless Shock Simulations with the Semi-implicit Particle-in-cell Model FLEKS

This study investigates the applicability of the semi-implicit particle-in-cell code FLexible Exascale Kinetic Simulator (FLEKS) to heliospheric shock simulations. We examine one- and two-dimensional local planar shock simulations, initialized using MHD states with upstream conditions representative of plasmas in the hypersonic, β ∼ 1 regime, for both quasi-perpendicular and quasi-parallel configurations. The refined algorithm in FLEKS proves robust, enabling accurate shock simulations with a grid resolution on the order of the electron inertial length d e . Our simulations successfully capture key shock features, including shock structures (foot, ramp, overshoot, and undershoot), upstream and downstream waves (fast magnetosonic, whistler, Alfvén ion-cyclotron, and mirror modes), and non-Maxwellian particle distributions. Crucially, we find that at least two spatial dimensions are critical for accurately reproducing downstream-wave physics in quasi-perpendicular shocks and capturing the complex dynamics of quasi-parallel shocks, including surface rippling, shocklets, short, large-amplitude magnetic structures, magnetic reconnection, and jets. Furthermore, our parameter studies demonstrate the impact of mass ratio and grid resolution on shock physics. This work provides valuable guidance for selecting appropriate physical and numerical parameters for shock simulations using a semi-implicit PIC method, paving the way for incorporating kinetic shock processes into large-scale collisionless plasma simulations with the MHD-AEPIC model.

plasma astrophysics↗
DOE OSTI2021

Behavior of solitary waves of coupled nonlinear Schrödinger equations subjected to complex external periodic potentials with odd-$\mathcal{PT}$ symmetry

In this work, we discuss the response of both moving and trapped solitary wave solutions of a two-component nonlinear Schrödinger system in 1 + 1 dimensions to an odd-$\mathcal{PT}$ external periodic complex potential. The dynamical behavior of perturbed solitary waves is explored by conducting numerical simulations of the nonlinear system and using a collective coordinate variational approximation. We present case examples corresponding to choices of parameter values and initial conditions involved therein. The results of the collective coordinate approximation are compared against numerical simulations where we observe qualitatively good agreement between the two. Unlike the case for a single-component solitary wave in a complex periodic $\mathcal{PT}$-symmetric potential, the collective coordinate equations do not have a small oscillation regime, and initially the height of the two components changes in opposite directions often causing instability. We find that the dynamic stability criteria we have used in the one-component case are a good indicator for the onset of dynamic instabilities in the present setup.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Gravitational waves from an inflation triggered first-order phase transition

Large excursion of the inflaton field can trigger interesting dynamics. One important example is a first-order phase transition in a spectator sector which couples to the inflaton. Gravitational waves (GWs) from such a first-order phase transition during inflation, an example of an instantaneous source, have an oscillatory feature. In this work, we show that this feature is generic for a source in an era of accelerated expansion. We also demonstrate that the shape of the GW signal contains information about the evolution of the early universe following the phase transition. In particular, the slope of the infrared part of the GW spectrum is sensitive to the evolution of the Hubble parameter when the GW modes reenter the horizon after inflation. The slope of the profile of the intermediate oscillatory part and the ultraviolet part of the GW spectrum depend on the evolution of the Hubble parameter when the modes exit horizon during the inflation and when they reenter the horizon during the reheating. The ultraviolet spectrum also depends on the details of the dynamics of the phase transition. We consider the GW signal in several models of evolution during and after inflation, and compare them with the minimal scenario of quasi- de Sitter inflation followed by radiation domination after a fast reheating, and demonstrate that the shape of the GW can be used to distinguish them. In this way, the GW signal considered in this paper offers a powerful probe to the dynamics of the early universe which is otherwise difficult to explore directly through CMB, large scale structure, big bang nucleosynthesis (BBN), and other well-studied cosmological observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

DONKEY: A Flexible and Accurate Algorithm for Clustering

We propose an accurate clustering algorithm suitable for the varied and multidimensional data sets that correspond to temporal snapshots from on-the-fly nonadiabatic trajectory-based simulations of photoexcited dynamics. The algorithm approximates the underlying probability density function using variable kernel density estimation, with local maxima corresponding to cluster centers. Each data point is then assigned to one of the maxima by employing a maximization procedure. Finally, clusters artificially separated by minor fluctuations in the probability density are merged. The algorithm does not require parameter tuning, which ensures flexibility and reduces the risk of bias. It is tested on several synthetic data sets, where it consistently outperforms conventional clustering algorithms. As a final example, the algorithm is applied to the excited dynamics of the norbornadiene ⇌ quadricyclane (C 7 H 8 ) molecular photoswitch, demonstrating how distinct reaction pathways can be identified.

algorithms↗
DOE OSTI2021

CFD-DEM study of bubble properties in a cylindrical fluidized bed of Geldart Group D particles and comparison with prior MRI data

Numerical simulations of a freely bubbling cylindrical fluidized bed are carried out using a coupled computational fluid dynamics and discrete element method (CFD-DEM) model and compared to recent experimental data. The experiments were conducted using high-resolution and high-frequency magnetic resonance imaging providing high-fidelity data of the bubbling within a central 10 mm slice of the bed. Qualitatively, we nd more regular (i.e., less chaotic) structures in the simulated beds than observed experimentally. Quantitatively, however, the bubble diameter and number of bubbles as a function of height within the bed is predicted well by the base model. Unfortunately, the regularity in the simulations manifests as a considerable discrepancy in the speed of the (dense) emulsion phase. The simulated velocity probability distribution functions show an accumulation of low-speed regions and deficiency of high-speed regions. A simple parametric study of the base model is also carried out considering many of the most common CFD-DEM modeling parameters. It is found that the fluid grid size, geometry resolution, transfer kernel and drag law did not have a significant effect on bubble or particle dynamics.

42 ENGINEERING↗
DOE OSTI2023

Utilization of ACE nuclear data file toolkit ACEtk to calculate relative sensitivity coefficients of point-kinetics parameters

Sensitivity and uncertainty methods are quintessential for nuclear criticality safety and experiment design. This type of analysis relies on calculations of sensitivity coefficients; sensitivity coefficients of the effective neutron multiplication factor with respect to some nuclear data are predominantly calculated and used. As a part of the Laboratory Directed Research & Development project EUCLID (Experiments Underpinned by Computational Learning for Improvements in nuclear Data) at Los Alamos National Laboratory, sensitivity coefficients of many radiation detector measurement responses with respect to nuclear data were investigated. Specifically, this paper outlines a method to calculate point-kinetics parameters relative sensitivity coefficients with respect to nuclear data. Point-kinetics parameters such as the prompt neutron decay constant, effective delayed neutron fraction, and neutron generation time are especially important to experimenters and reactor operators designing systems with dynamic neutron populations. This method couples capabilities of the ACE (A Compact ENDF) nuclear data file toolkit, ACEtk, with the ability to load cross sections into the radiation transport code Monte Carlo N-Particle (MCNP). In conclusion, key aspects of optimizing this method for a particular application and sensitivity profiles of the Jezebel criticality experiment are examined and discussed.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2022

Three-state majority-vote model on small-world networks

Abstract In this work, we study the opinion dynamics of the three-state majority-vote model on small-world networks of social interactions. In the majority-vote dynamics, an individual adopts the opinion of the majority of its neighbors with probability 1- q , and a different opinion with chance q , where q stands for the noise parameter. The noise q acts as a social temperature, inducing dissent among individual opinions. With probability p , we rewire the connections of the two-dimensional square lattice network, allowing long-range interactions in the society, thus yielding the small-world property present in many different real-world systems. We investigate the degree distribution, average clustering coefficient and average shortest path length to characterize the topology of the rewired networks of social interactions. By employing Monte Carlo simulations, we investigate the second-order phase transition of the three-state majority-vote dynamics, and obtain the critical noise $$q_c$$ q c , as well as the standard critical exponents $$\beta /\nu$$ β / ν , $$\gamma /\nu$$ γ / ν , and $$1/\nu$$ 1 / ν for several values of the rewiring probability p . We conclude that the rewiring of the lattice enhances the social order in the system and drives the model to different universality classes from that of the three-state majority-vote model in two-dimensional square lattices.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Scandium (Sc)-doped aluminum nitride (AlN) exhibits improved piezoelectric properties, which is favorable for sensor applications. Although many experimental studies exist to fine tune the material properties for design purposes, an atomistic level understanding of the structure-property (S-P) relationships is needed, which is the aim of this work. Molecular dynamics can be used to understand the S-P relationships. However, the limited availability of suitable force fields has been a major challenge for accurate property predictions. In this article, a robust force field calibration method using a scalable multi-objective Bayesian optimization approach is presented. Optimizations with three, six, and eight objectives are applied to calibrate aluminum scandium nitride force fields based on the piezoelectric characteristics, modulus of elasticity, and lattice parameters at different Sc-doped levels. Furthermore, the performances of the different force fields are compared, and the performance of the higher dimensional objective problems is discussed. The highly scalable molecular dynamics force field development method is successfully implemented, resulting in the creation of several aluminum scandium nitride molecular dynamics force fields for piezoelectric applications at varying Sc dope levels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Elasticity of two-dimensional ferroelectrics across their paraelectric phase transformation

The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature (T) elasticity of paradigmatic SnSe monolayers—ferroelectric 2D materials turning paraelectric as their unit cell turns from a rectangle into a square—is described here in a progressive manner. To begin with, their zero–T total energy landscape gives way to (Boltzmann-like) averages from which the elastic behavior is determined. Furthermore, these estimates are complemented with results from the strain-fluctuation method, which employs the energy landscape or ab initio molecular dynamics data. All approaches capture the coalescence of elastic moduli < C 11 (T) > = < C 22 (T) > due to the structural transformation. The broad evolution and sudden changes of elastic parameters < C 11 (T) >, < C 22 (T) >, and < C 12 (T) > of these atomically thin phase-change membranes establishes a heretofore overlooked connection among 2D materials and soft matter.

2-dimensional systems↗