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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗
DOE OSTI2026

Is there an exact magnetic moment for charged particle motion in a time-dependent, homogeneous magnetic field?

The non-perturbative guiding-centre model provides an exact alternative to full-orbit simulations of charged particle dynamics in situations where traditional guiding-centre theory may fail. We demonstrate that the charged particle motion in a homogeneous, time-varying magnetic field is a solvable example of the non-perturbative guiding-centre model. This entails showing that the exact magnetic moment of Qin and Davidson can be constructed to be asymptotic to the adiabatic invariant series of Kruskal. In contrast to the perturbative invariant, the exact invariant contains information about parametric resonances. These resonances destroy the conservation of the usual magnetic moment over very long times. This refutes some previous claims about the all-time invariance of the magnetic moment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Time-dependent signals of new physics at the LHC

The Large Hadron Collider (LHC) is sensitive to signals of beyond the Standard Model physics through a variety of channels including missing energy and resonance searches. In most searches, the new physics and the Standard Model backgrounds are assumed to be invariant in time, up to systematic effects from the experiment. However, new physics with a time variation would provide an additional handle to separate signal from background. Such a time variation may come from ultralight dark matter coupling to an oscillating background field. In this paper, we consider an interaction of dark matter with quarks and an additional heavy particle, and show that the sensitivity of a search that uses timing information at the LHC can be up to a factor of two stronger compared to one that does not use time information.

Fieg, Max H. [Fermilab] (ORCID:0000000270276921)↗
DOE OSTI2022

Searching for axionlike time-dependent cosmic birefringence with data from SPT-3G

Ultralight axionlike particles (ALPs) are compelling dark matter candidates because of their potential to resolve small-scale discrepancies between Λ CDM predictions and cosmological observations. Axion-photon coupling induces a polarization rotation in linearly polarized photons traveling through an ALP field; thus, as the local ALP dark matter field oscillates in time, distant static polarized sources will appear to oscillate with a frequency proportional to the ALP mass. We use observations of the cosmic microwave background from SPT-3G, the current receiver on the South Pole Telescope, to set upper limits on the value of the axion-photon coupling constant g φ γ over the approximate mass range 10 - 22 – 10 - 19 eV , corresponding to oscillation periods from 12 hours to 100 days. For periods between 1 and 100 days ( 4.7 × 10 - 22 eV ≤ m φ ≤ 4.7 × 10 - 20 eV ), where the limit is approximately constant, we set a median 95% C.L. upper limit on the amplitude of on-sky polarization rotation of 0.071 deg. Assuming that dark matter comprises a single ALP species with a local dark matter density of 0.3 GeV / cm 3 , this corresponds to g φ γ < 1.18 × 10 - 12 GeV - 1 × ( m φ 1.0 × 10 - 21 eV ) . These new limits represent an improvement over the previous strongest limits set using the same effect by a factor of ~ 3.8 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Probability of Loss of Assured Safety in Systems with Multiple Time-Dependent Failure Modes: Incorporation of Delayed Link Failure in the Presence of Aleatory Uncertainty

Probability of loss of assured safety (PLOAS) is modeled for weak link (WL)/strong link (SL) systems in which one or more WLs or SLs could potentially degrade into a precursor condition to link failure that will be followed by an actual link failure after some amount of elapsed time. The descriptor loss of assured safety (LOAS) is used because failure of the WL system places the entire system in an inoperable configuration while failure of the SL system before failure of the WL system, although undesirable, does not necessarily result in an unintended operation of the entire system. Thus, safety is “assured” by failure of the WL system before failure of the SL system. Here, the following topics are considered: (i) Definition of precursor occurrence time cumulative distribution functions (CDFs) for individual WLs and SLs, (ii) Formal representation, approximation and illustration of PLOAS with (a) constant delay times, (b) aleatory uncertainty in delay times, and (c) delay times defined by functions of link properties at occurrence times for link failure precursors, and (iii) Procedures for the verification of PLOAS calculations for the three indicated definitions of delayed link failure.

58 GEOSCIENCES↗
DOE OSTI2025

Physics-informed latent neural operator for real-time predictions of time-dependent parametric PDEs

Deep operator network (DeepONet) has shown significant promise as surrogate models for systems governed by partial differential equations (PDEs), enabling accurate mappings between infinite-dimensional function spaces. However, when applied to systems with high-dimensional input-output mappings arising from large numbers of spatial and temporal collocation points, these models often require heavily overparameterized networks, leading to long training times. Latent DeepONet addresses some of these challenges by introducing a two-step approach: first learning a reduced latent space using a separate model, followed by operator learning within this latent space. While efficient, this method is inherently data-driven and lacks mechanisms for incorporating physical laws, limiting its robustness and generalizability in data-scarce settings. Here, in this work, we propose PI-Latent-NO, a physics-informed latent neural operator framework that integrates governing physics directly into the learning process. Our architecture features two coupled DeepONets trained end-to-end: a Latent-DeepONet that learns a low-dimensional representation of the solution, and a Reconstruction-DeepONet that maps this latent representation back to the physical space. By embedding PDE constraints into the training via automatic differentiation, our method eliminates the need for labeled training data and ensures physics-consistent predictions. The proposed framework is both memory and compute-efficient, exhibiting near-constant scaling with problem size and demonstrating significant speedups over traditional physics-informed operator models. We validate our approach on a range of parametric PDEs, showcasing its accuracy, scalability, and suitability for real-time prediction in complex physical systems.

Latent representations↗
DOE OSTI2024

Time-dependent thermal degradation of lost circulation materials in geothermal systems

Treatment of lost circulation can represent anywhere from 5 to 25 % of the cost in drilling geothermal wells. The cost of the materials used for lost circulation treatment is less important than their effectiveness at reducing fluid losses. In geothermal systems, the high temperatures (>90 °C) are expected to degrade many commonly used lost circulation materials over time. This degradation could compromise different materials ability to mitigate fluid loss, creating more non-productive time as multiple treatments are needed, but may result in recovering desired permeability zones within the reservoir section over time. This research aimed to study how thermal degradation of eight different lost circulation materials affected their properties relevant to sealing loss zones in geothermal wells. Here, mass loss experiments were conducted with each material at temperatures of 90–250 °C for 1–42 days to measure the breakdown of the material at geothermal conditions, collecting gases during several experiments to determine the waste produced during degradation. Compaction experiments were conducted with the degraded materials to show how temperatures reduced the rigidity and increased packing of the materials. Viscosity tests were conducted to show the impact of different materials on drilling fluid rheology. Microscope observations were conducted to characterize the alterations to each material due to thermal degradation. Organic materials tend to degrade more than inorganic materials, with organics like microcellulose, cotton seed hulls and sawdust losing 30–50 % of their mass after 1 day of heating at 200 °C, while inorganics like magma fiber only lose ~5–10 % of its mass after one day of heating at 200 °C. Granular materials are the strongest when compacted despite any mass loss, while fibrous and flaky materials are fairly weak and breakdown easily under stress. The materials do not generally affect fluid rheology unless they have a viscosifying agent as part of the mixture. Microscopic analysis showed that more rigid materials like microcellulose and cedar fiber degrade in brittle manners with splitting and fracturing, while others like cotton seed hulls degrade in more ductile manners forming meshes or clumps of material. The thermal breakdown of lost circulation materials tested suggests that each material should also be classified by its degree of thermal degradability, as at certain temperatures the materials can lose the capability to bridge loss zones around the wellbore.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Understanding Time Dependence on Zinc Metal-Organic Framework Growth Using In Situ Liquid Secondary Ion Mass Spectrometry

The abundance of novel metal-organic framework (MOF) materials continues to increase as more applications are discovered for these highly porous, well-ordered crystalline adsorbents. The simplicity of its constituents allows for the design of new MOFs with virtue of functionality and pore topology towards target adsorbates. However, the fundamental understanding of how these frameworks age during nucleation and growth is mostly limited to speculation from simulation studies. In this effort, we utilize the microfluidic interface of liquid and vacuum in a unique SALVI device to analyze the formation and aging of the benchmark MOF-74 framework using time-of-flight secondary ion mass spectrometry (ToF-SIMS). Principal component analysis (PCA) of the SIMS mass spectra together with ex situ microscopy and porosimetry, provide new insights into the growth and aging process.

Sabale, Sandip R.↗
DOE OSTI2022

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Visualizing time-dependent microstructural and chemical evolution during molten salt corrosion of Ni-20Cr model alloy using correlative quasi in situ TEM and in situ synchrotron X-ray nano-tomography

In situ monitoring of corrosion processes is important to fundamentally understand the kinetics and evolution of materials in harsh environments. A quasi in situ transmission electron microscopy technique was utilized to study microstructural and chemical evolution of a Ni-20Cr disc sample 6 exposed to molten KCl-MgCl 2 salt for 60 s in consecutive 20 s iterations. In situ synchrotron X-ray nano-tomography was performed to characterize the morphological evolution of a Ni-20Cr microwire exposed to molten KCl-MgCl 2 . Here, both techniques captured key corrosion events and revealed mechanisms at different time and length scales, potentially bringing greater insights and 10 deeper understanding beyond conventional analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Transient cycling of nitrogen, organic carbon and oxygen within the free-flowing Columbia River corridor: Linking exposure time dependent biogeochemical reactions to river stage fluctuations (Final project report)

The objective of this project was to develop next-generation techniques for representing the transformations of complex reaction networks like those impacting transient river-corridors, then apply them to develop upscaling tools. The project contributed significantly to the development of Lagrangian “mass transfer particle tracking” (MTPT) tools that are the first numerical framework that explicitly separates mixing and spreading processes; a crucial distinction for accurate representations of reaction rates across scales. The MTPT approach uses an operator splitting scheme where physical transport processes are simulated using classical random walk methods and each particle is treated as a “container” that carries with it any number of chemical species. Mixing between particles is simulated using a colocation-probability based mass transfer kernel and reactions are evaluated on each particle after mixing. The method is stable, accurate, and also allows the explicit modeling of residence time distributions of the individual containers of mass. The MTPT scheme allowed us to explore several research questions related to reactive transport in river corridors and complex reaction networks. We found that it is possible to quantify the exposure time distributions (ETDs) of reactants and that this does suggest some pathways to upscaling. However, comparable approximations can be obtained using simplified (reduced dimensionality) MTPT simulations in less time with similar uncertainty, so development of extensive ETD-based methods was not productive. The major findings are that i) the MTPT schemes are robust and highly accurate across a range of arbitrarily complex reactions, ii) the methods can be efficiently parallelized and the parallel performance characteristics of MTPT are predictable, and iii) the MTPT tools allow simultaneous tracking of residence time. The development of these research tools into efficient software packages continues. The methods are already available to the community because open-source, working examples have been included with all publications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Time dependent supervisory control update with FARM using rolling window

This report describes improvements to the Feasible Actuator Range Modifier (FARM) component of the RAVEN-based HYBRID framework for analysis of Integrated Energy Systems (IES). FARM supports the HERON plug-in that solves the power dispatch problem. The solution to the dispatch problem involves economically optimal dispatches that satisfy limits on production variables and their rates of variation (explicit constraints) as well as process variables tied to the service life of equipment (implicit constraints). FARM serves to validate or confirm that a HERON solution for explicit constraints also satisfies the implicit constraints. FARM-alpha was released by Argonne National Laboratory in January 2021 followed by FARM-Beta in January 2022 with the latter providing increased flexibility for the user. In this report, FARM-Gamma, the latest version of the code, is described. The major improvement is the implementation of a system identification algorithm based on the Dynamic Mode Decomposition with Control (DMDc) coupled with a “Rolling Window” scheme that allows obtaining linear time-varying state-space models. This feature equips FARM with the most accurate approximation of system dynamics, and it relieves the user from the burden of performing an exhaustive off-line characterization of the dynamics. FARM-Gamma capabilities are assessed by solving the power dispatch problem for a representative IES unit. The simulation times corresponding to the different releases are estimated and compared. These values capture the increasing computational burden of the successively higher fidelity state-space models adopted by FARM-Alpha, FARM-Beta and FARM-Gamma. The code implementation provides significant flexibility, i.e., the user can always select the most suitable version of FARM according to the problem to be solved and the available computational resources. It is anticipated that FARM will play a role in addressing several future IES applications. We outline how it can support the coordinated management and safe operation of a nuclear plant coupled to industrial processes to produce hydrogen and synfuels.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Energy-resolved and time-dependent unimolecular dissociation of hydroperoxyalkyl radicals (˙QOOH)

Hydroperoxyalkyl radicals (˙QOOH) are transient intermediates in the atmospheric oxidation of volatile organic compounds and combustion of hydrocarbon fuels in low temperature (<1000 K) environments. The carbon-centered ˙QOOH radicals are a critical juncture in the oxidation mechanism, but have generally eluded direct experimental observation of their structure, stability, and dissociation dynamics. Recently, this laboratory demonstrated that a prototypical ˙QOOH radical [˙CH 2 (CH 3 ) 2 COOH] can be synthesized by an alternative route, stabilized in a pulsed supersonic expansion, and characterized by its infrared (IR) spectroscopic signature and unimolecular dissociation rate to OH radical and cyclic ether products. The present study focuses on a partially deuterated ˙QOOD analog ˙CH 2 (CH 3 ) 2 COOD, generated in the laboratory by H-atom abstraction from partially deuterated tert-butyl hydroperoxide, (CH 3 ) 3 COOD. IR spectral features associated with jet-cooled and isolated ˙QOOD radicals are observed in the vicinity of the transition state (TS) barrier leading to OD radical and cyclic ether products. Furthermore, the overtone OD stretch (2ν OD ) of ˙QOOD is identified by IR action spectroscopy with UV laser-induced fluorescence detection of OD products. Direct time-domain measurement of the unimolecular dissociation rate for ˙QOOD (2ν OD ) extends prior rate measurements for ˙QOOH. Partial deuteration results in a small increase in the TS barrier predicted by high level electronic structure calculations due to changes in zero-point energies; the imaginary frequency is unchanged. Comparison of the unimolecular decay rates obtained experimentally with those predicted theoretically for both ˙QOOH and ˙QOOD confirm that unimolecular decay is enhanced by heavy-atom tunneling involving simultaneous O–O bond elongation and C–C–O angle contraction along the reaction pathway.

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

Optimizing Prediction Error for Time-dependent Solar Radiation Modeling

Numerical weather forecasting models and statistical methods have found wide use to help power companies estimate renewable output, but better methods are needed, particularly for extended forecasts. Machine learning approaches have been used here as well, but so far a major limitation is the ability to also predict the corresponding uncertainty in a forecast. Here we show that both can be done and demonstrate this using a long-term-short memory neural network where the difference between predicted and ground truth data are used to train a model for the corresponding forecast uncertainties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Time Dependence of Methane Generation Rates from Saltstone

This report documents the tests performed to address the requirements listed in the Technical Request, which resulted in a Task Technical & Quality Assurance Plan (TTQAP) and a Run Plan to obtain the required information. The research expands previous scoping work to better understand methane generation in the Saltstone Disposal Facility (SDF). That scoping work demonstrated that methane is produced when sulfide-containing material is added to methylmercury (MeHg), which is found in the SDF Tank 50 feed waste. When Tank 50 waste is combined with grout premix solids dry feed ingredients of cement, slag cement, and fly ash, sulfides are released from the slag cement component of the premix. The prior testing results showed that while the concentration of total mercury was not affected in the pH 14 waste, the MeHg likely reacted with the sulfide contained in the slag. The scoping tests were performed in sealed reactors and thus, methane generation was not measured continuously; rather, it was measured after one hour and after 24 hours. After 24 hours, a large percentage of the MeHg was converted to methane, but after 1 hour only a small percentage of methane was released. It is noteworthy that the methane generation rate (MGR) was greater at the one-hour measurement. The data compiled from the scoping work needed to be expanded to better understand the generation of methane released from grout mixed with Tank 50 waste. This expanded study developed a more extensive knowledge of how and when methane is generated to inform the Documented Safety Analysis (DSA) of the SDF. As such, employing 8 sealed reactors, the methane generation time periods were extended to 2, 4, 6, 18, 30, 48, 72, and 96 hours (4 days). Results are documented herein to determine the capacity for MeHg, contained within Tank 50 salt solution (T50SS) simulant, to produce methane when mixed with saltstone dry feed ingredients, i.e., individual components (cement, slag, and fly ash) or a combination of those components.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

SNS: A Solution-Based Nonlinear Subspace Method for Time-Dependent Model Order Reduction

Several reduced order models have been successfully developed for nonlinear dynamical systems. To achieve a considerable speed-up, a hyper-reduction step is needed to reduce the computational complexity due to nonlinear terms. Many hyper-reduction techniques require the construction of nonlinear term basis, which introduces a computationally expensive offline phase. A novel way of constructing nonlinear term basis within the hyper-reduction process is introduced. In contrast to the traditional hyper-reduction techniques where the collection of nonlinear term snapshots is required, the SNS method avoids collecting the nonlinear term snapshots. Instead, it uses the solution snapshots that are used for building a solution basis, which enables avoiding an extra data compression of nonlinear term snapshots. As a result, the SNS method provides a more efficient offline strategy than the traditional model order reduction techniques, such as the DEIM, GNAT, and ST-GNAT methods. The SNS method is theoretically justified by the conforming subspace condition and the subspace inclusion relation. It is useful for model order reduction of large-scale nonlinear dynamical problems to reduce the offline cost. It is especially useful for ST-GNAT that has shown promising results, such as a good accuracy with a considerable online speed-up for hyperbolic problems in a recent paper by Choi and Carlberg [SIAM J. Sci. Comput., 41 (2019), pp. A26--A58], because ST-GNAT involves an expensive offline cost related to collecting nonlinear term snapshots. Error analysis for the SNS method is presented. Numerical results support that the accuracy of the solution from the SNS method is comparable to the traditional methods and a considerable speed-up (i.e., a factor of two to a hundred) is achieved in the offline phase.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Time dependent chlorination of CeO 2 , La 2 O 3 and Nd 2 O 3 by ZrCl 4 dissolved in eutectic LiCl–KCl

Partial chlorination of CeO 2 , La 2 O 3 , and Nd 2 O 3 was achieved using ZrCl 4 dissolved in molten LiCl-KCl at 450°C over a period of 4-5 hr. ZrCl 4 was pre-volatilized into an argon stream to maintain a constant vapor pressure for equilibration with the salt. This approach was effective at maintaining the ZrCl 4 concentration at the solubility limit of 1.3 mol% in the molten salt throughout the duration of two of the chlorination experiments and within about 60% of the solubility limit in the third experiment. Based on the analysis of salt samples, fractional conversion after four hours of reaction for CeO 2 , and five hours for La 2 O 3 , and Nd 2 O 3 were calculated to be 0.97, 0.28, and 0.65 respectively. Assuming a shrinking core diffusion-limited model, the diffusivity of ZrCl 4 through the hypothesized ZrO 2 layer was calculated for the chlorination of CeO 2 , La 2 O 3 , and Nd 2 O 3 were 1.76 x 10 -10 cm 2 /sec, 7.85 x 10 -12 cm 2 /sec, and 7.42 x 10 -12 cm 2 /sec, respectively. Given the extremely low values calculated for diffusivity, it was concluded that the process is chemical reaction rate limited and that a complete reaction of each rare earth oxide could be achieved. Furthermore, a chemically controlled shrinking core model was shown to also fit the experimental data closely.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗