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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Recovered supernova Ia rate from simulated LSST images

Aims.TheVera C. RubinObservatory’s Legacy Survey of Space and Time (LSST) will revolutionize time-domain astronomy by detecting millions of different transients. In particular, it is expected to increase the number of known type Ia supernovae (SN Ia) by a factor of 100 compared to existing samples up to redshift ∼1.2. Such a high number of events will dramatically reduce statistical uncertainties in the analysis of the properties and rates of these objects. However, the impact of all other sources of uncertainty on the measurement of the SN Ia rate must still be evaluated. The comprehension and reduction of such uncertainties will be fundamental both for cosmology and stellar evolution studies, as measuring the SN Ia rate can put constraints on the evolutionary scenarios of different SN Ia progenitors. Methods.We used simulated data from the Dark Energy Science Collaboration (DESC) Data Challenge 2 (DC2) and LSST Data Preview 0 to measure the SN Ia rate on a 15 deg 2 region of the “wide-fast-deep” area. We selected a sample of SN candidates detected in difference images, associated them to the host galaxy with a specially developed algorithm, and retrieved their photometric redshifts. We then tested different light-curve classification methods, with and without redshift priors (albeit ignoring contamination from other transients, as DC2 contains only SN Ia). We discuss how the distribution in redshift measured for the SN candidates changes according to the selected host galaxy and redshift estimate. Results.We measured the SN Ia rate, analyzing the impact of uncertainties due to photometric redshift, host-galaxy association and classification on the distribution in redshift of the starting sample. We find that we are missing 17% of the SN Ia, on average, with respect to the simulated sample. As 10% of the mismatch is due to the uncertainty on the photometric redshift alone (which also affects classification when used as a prior), we conclude that this parameter is the major source of uncertainty. We discuss possible reduction of the errors in the measurement of the SN Ia rate, including synergies with other surveys, which may help us to use the rate to discriminate different progenitor models.

Astronomy & Astrophysics↗
DOE OSTI2023

Two-fluid physical modeling of superconducting resonators in the ARTEMIS framework

In this work, we implement a new London equation module for superconductivity in the GPU-enabled ARTEMIS framework, and couple it to a finite-difference time-domain solver for Maxwell's equations. We apply this two-fluid approach to model a superconducting coplanar waveguide (CPW) resonator. We validate our implementation by verifying that the theoretical skin depth and reflection coefficients can be obtained for several superconductive materials, with different London penetration depths, over a range of frequencies. Our convergence studies show that the algorithm is second-order accurate in both space and time, except at superconducting interfaces where the approach is spatially first-order. In our CPW simulations, we leverage the GPU scalability of our code to compare the two-fluid model to more traditional approaches that approximate superconducting behavior and demonstrate that superconducting physics can show comparable performance to the assumption of quasi-infinite conductivity as measured by the Q-factor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Analysis on Evaluations of Monterey Bay Aquarium Research Institute’s Wave Energy Converter’s Field Data Using WEC-Sim and Gazebo: A Simulation Tool Comparison

Although many studies have validated wave energy converter (WEC) numerical models against scaled prototype experimental data, there remains a notable lack of validation using data from full-scale deployed WECs. This paper compares two numerical models of Monterey Bay Aquarium Research Institute’s Wave Energy Converter (MBARI-WEC), a two-body point absorber with an electro-hydraulic power take-off system (PTO). The models are implemented in WEC-Sim/Simscape and Gazebo Simulator. A statistical analysis of the models was performed, and field results were obtained to compare the models’ accuracy in predicting the RMS piston velocity, RMS motor speed, and mean electric power compared to field data for 56 observations across varying sea states. The Gazebo model demonstrated a closer agreement across all three parameters for a majority of the observations. When compared to the field data, the Gazebo and WEC-Sim models exhibited average mean electric power overestimations of 13% and 22%, respectively.

16 TIDAL AND WAVE POWER↗
DOE OSTI2026

Center for Integrated Simulation of Fusion Relevant RF Actuators

This project was part of the “Center for Integrated Simulation of Fusion Relevant RF Actuators” SciDAC-4 project, led by Dr. Paul Bonoli (MIT). Rather than use an acronym (CISFRRFA), the project will be referred to in this document as the “RF-SciDAC4”. The larger SciDAC-4 project goals were to: 1. Develop an integrated simulation of the antenna + sheath + scrape-off-layer + core plasma system which fully utilizes leadership class computing resources to move towards a quantitative predictive capability for the response to RF power. 2. Work closely with the SciDAC-4 Whole Device Modeling (WDM) community to make both our new code development efforts, as well as the established hierarchy of RF tools, available within their environment, and to utilize WDM technologies to implement the couplings below. 3. Validate this predictive capability on appropriately diagnosed experiments including dedicated RF test stands, linear devices, and existing tokamaks. 4. Use these tools to inform design of robust, impurity-mitigating RF heating and current drive sources for future fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Enhancing two-photon spontaneous emission in rare earths using graphene and graphene nanoribbons

The enhancement of two-photon spontaneous emission (2PSE) from trivalent and divalent rare earth ions in proximity to graphene and graphene nanoribbons is calculated for achievable experimental conditions using a combination of finite difference time domain simulations and direct computation of transition rates between energy levels in rare earths. For Er 3+ , we find that the 2PSE rate is initially 8 orders lower than the single-photon spontaneous emission rate but that, with enhancement, 2PSE can reach 2.5% of the overall decay. When graphene nanoribbons are used, we also show that the emission of free-space photon pairs from Er 3+ at 3–3.2 μ⁢m via 2PSE can be increased by ~400. Our calculations show significantly less relative graphene-enhanced 2PSE than previous works, and we attribute this variation to differences in emitter size and assumed graphene mobility. Here, we also show that the internal energy structure of the ion can have an impact on the degree of 2PSE enhancement achievable and find that divalent rare earths are more favorable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Field–potential finite-difference time-domain (FiPo FDTD) technique for computational electromagnetics

Modeling light–matter interactions at the nanoscale requires accurate handling of coupled quantum and electromagnetic systems. This coupling requires information about the electric scalar potential Φ and the magnetic vector potential A, which are not typically calculated in standard computational electromagnetics implementations. To that end, we have developed a field–potential finite-difference time-domain (FiPo FDTD) algorithm, which solves a set of first-order equations for Φ and A alongside equations for the electric and magnetic fields E and H. The FiPo Basic code is essentially conventional FDTD, but with an added module that calculates the potentials. The FiPo Hybrid code self-consistently calculates both fields and potentials and is particularly suitable for coupling with quantum electronic transport solvers because it can be sourced by the potentials themselves. To terminate the domain and mimic infinite space, we have derived and implemented a convolutional perfectly matched layer (CPML) absorbing boundary condition for FiPo FDTD whose performance is on par with state-of-the-art CPMLs for standard FDTD. We present FiPo simulation results on several example systems.

Avazpour, L. [University of Wisconsin-Madison, WI ↗
DOE OSTI2025

A Particle-in-Cell Method for Plasmas with a Generalized Momentum Formulation, Part I: Model Formulation

Here, this paper formulates a new particle-in-cell method for the Vlasov–Maxwell system. Under the Lorenz gauge condition, Maxwell’s equations for the electromagnetic fields can be written as a collection of scalar and vector wave equations. The use of potentials for the fields motivates the adoption of a Hamiltonian formulation for particles that employs the generalized (conjugate) momentum. A notable advantage offered by the Hamiltonian formulation is the elimination of time derivatives in the Lorenz gauge formulation that are required by the standard Newton–Lorentz treatment of the particles. This allows the fields to retain the full time-accuracy guaranteed by the field solver. The resulting updates for particles require only knowledge of the fields and their spatial derivatives. An analytical method for constructing these spatial derivatives is presented that exploits the underlying integral solution used in the field solver for the wave equations. Moreover, these derivatives are demonstrated to converge at the same rate as the fields in both time and space. The Method of Lines Transpose field solver we consider in this work is globally first-order accurate in time and high-order accurate in space (e.g., fourth- and fifth-order) and belongs to a larger class of methods which are unconditionally stable, can address geometry, and leverage $\mathcal {O}(N)$ fast summation methods for efficiency. We demonstrate the method on several well-established benchmark problems on bounded domains, including a plasma sheath as well as a relativistic particle beam. The efficacy of the proposed formulation is established by comparing with a second-order accurate finite-difference time-domain method that employs a leapfrog time advance for particles and a charge conserving map suitable for bounded domains. The new method shows mesh-independent numerical heating properties even in cases where the plasma Debye length is smaller than the grid spacing. This is an important feature of the new method for problems defined on bounded domains, because it permits the use of coarser grids in space in the representation of the fields. Such a capability has significant implications for the simulation of plasmas in bounded domains with complex geometry, where the ratio between the largest and smallest cells can vary significantly. The use of high-order spatial approximations in the new method also means that fewer grid points are required in order to achieve a fixed accuracy. Our results also suggest that the new method can be used with fewer simulation particles per cell compared to the benchmark explicit method, which permits further computational savings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study

Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskites are promising for environmentally stable optoelectronic device applications due to their attractive photophysical properties, including long charge carrier lifetime and partially suppressed non-radiative losses. However, the atomistic details of the structure–property relationship are severely limited, which substantially restricts the strategic materials designed for these layered halide perovskites (LHPs). Here, we combine nonadiabatic molecular dynamics and time-domain density functional theory to understand the effects of spacer cation functionalization on the ground and excited-state charge carrier dynamics in DJ phase LHPs. Our in-depth study reveals that the fluorination of spacer cations considerably restricts the thermal motions of LHPs at ambient conditions. The compact structure weakens the overall electron–phonon interactions and reduces the thermal fluctuations of the band edges in real-time. These dynamic modifications partially mitigate the non-radiative recombination, prolonging the lifetime of photogenerated charge carriers. The suppressed carrier loss mechanism strongly suggests that the fluorinated spacer cation-based LHPs would exhibit enhanced performance as optoelectronic materials. These systematic simulations of excited state carrier dynamics elaborate that chemically viable functionalization of the spacer cations is a robust approach to improve the photophysical properties of 2D halide perovskites strategically. These insights also guide us to propose a few potential strategies to design highly beneficial spacer cations of LHPs that can be introduced in next-generation optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Elucidating Norrish type I reactive pathways by ultrafast X-ray absorption spectroscopy

Norrish type I reactions selectively cleave carbon–carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive manufacturing and dental UV curing applications, the nature of the photochemically active state and its population mechanism remain insufficiently understood. Detailed mechanistic insight requires mapping of the photoexcited population flow involving internal conversion and intersystem crossing. We present a time-domain study of gas phase acetophenone as a prototypical aromatic carbonyl combining soft X-ray time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy at the oxygen K-edge with ab initio multiple spawning (AIMS) simulations. Exploiting the specific sensitivity of TR-NEXAFS spectroscopy to states with nπ* character, we observe population transfer from the initially excited 1 ππ* state to the 1 nπ* state with a time constant of (0.13 ± 0.02) ps after an initial induction period of (0.12 ± 0.02) ps without population transfer, in quantitative agreement with the AIMS simulations. The population in the 1 nπ* state subsequently decays via intersystem crossing, likely mediated by a 3 ππ* state, within (3.17 ± 0.66) ps to a long-lived 3 nπ* state, which is presumed to be active towards Norrish type I chemistry.

Graßl, Martin [SLAC National Accelerator Laborator↗
DOE OSTI2024

ATAT: Astronomical Transformer for time series and Tabular data

Context. The advent of next-generation survey instruments, such as theVera C. RubinObservatory and its Legacy Survey of Space and Time (LSST), is opening a window for new research in time-domain astronomy. The Extended LSST Astronomical Time-Series Classification Challenge (ELAsTiCC) was created to test the capacity of brokers to deal with a simulated LSST stream. Aims. Our aim is to develop a next-generation model for the classification of variable astronomical objects. We describe ATAT, the Astronomical Transformer for time series And Tabular data, a classification model conceived by the ALeRCE alert broker to classify light curves from next-generation alert streams. ATAT was tested in production during the first round of the ELAsTiCC campaigns. Methods. ATAT consists of two transformer models that encode light curves and features using novel time modulation and quantile feature tokenizer mechanisms, respectively. ATAT was trained on different combinations of light curves, metadata, and features calculated over the light curves. We compare ATAT against the current ALeRCE classifier, a balanced hierarchical random forest (BHRF) trained on human-engineered features derived from light curves and metadata. Results. When trained on light curves and metadata, ATAT achieves a macro F1 score of 82.9 ± 0.4 in 20 classes, outperforming the BHRF model trained on 429 features, which achieves a macro F1 score of 79.4 ± 0.1. Conclusions. The use of transformer multimodal architectures, combining light curves and tabular data, opens new possibilities for classifying alerts from a new generation of large etendue telescopes, such as theVera C. RubinObservatory, in real-world brokering scenarios.

Astronomy & Astrophysics↗
DOE OSTI2024

Manipulating ultrafast even-order nonlinear chiral responses of L-tryptophan by polarization pulse shaping

Molecular chirality has long been monitored in the frequency domain in the ultraviolet, visible, and infrared regimes. Recently developed time-domain approaches can detect time-dependent chiral dynamics by enhancing intrinsically weak chiral signals. Even-order nonlinear signals in chiral molecules have gained attention thanks to their existence in the electric dipole approximation, without relying on the weaker higher-order multipole interactions. We illustrate the optimization of temporal polarization pulse-shaping in various frequency ranges (infrared/optical and optical/X ray) to enhance chiral nonlinear signals. These signals can be recast as an overlap integral of matter and field pseudoscalars which contain the relevant chiral information. Simulations are carried out for second- and fourth-order nonlinear spectroscopies in L-tryptophan.

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

Detecting strongly lensed type Ia supernovae with LSST

ABSTRACT Strongly lensed supernovae are rare and valuable probes of cosmology and astrophysics. Upcoming wide-field time-domain surveys, such as the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST), are expected to discover an order-of-magnitude more lensed supernovae than have previously been observed. In this work, we investigate the cosmological prospects of lensed type Ia supernovae (SNIa) in LSST by quantifying the expected annual number of detections, the impact of stellar microlensing, follow-up feasibility, and how to best separate lensed and unlensed SNIa. We simulate SNIa lensed by galaxies, using the current LSST baseline v3.0 cadence, and find an expected number of 44 lensed SNIa detections per year. Microlensing effects by stars in the lensing galaxy are predicted to lower the lensed SNIa detections by ∼8 per cent. The lensed events can be separated from the unlensed ones by jointly considering their colours and peak magnitudes. We define a ‘gold sample’ of ∼10 lensed SNIa per year with time delay >10 d, >5 detections before light curve peak, and sufficiently bright (mi < 22.5 mag) for follow-up observations. In 3 yr of LSST operations, such a sample is expected to yield a 1.5 per cent measurement of the Hubble constant.

Astronomy & Astrophysics↗
DOE OSTI2025

Time-domain theory of transient heat conduction in the local limit

Ultrafast and nanoscale heat conduction demands a unified theoretical framework that rigorously bridges macroscopic transport equations with microscopic material properties derived from statistical physics. Existing empirical generalizations of Fourier's law often lack a solid microscopic foundation, failing to connect observed non-Fourier behavior with underlying atomic-scale mechanisms. In this work, we present a time-domain theory of transient heat conduction rooted in Zwanzig's statistical theory of irreversible processes. Central to this framework is the time-domain transport function $\overleftrightarrow{𝑍}$⁡(𝑡) defined through equilibrium time-correlation functions of heat fluxes. This function generalizes the conventional concept of steady-state thermal conductivity, governing the transition of conduction dynamics from onset second sound type wave propagation at finite speeds to diffusion-dominated behavior across broad temporal and spatial scales. Unlike phonon hydrodynamic models that rely on mesoscopic constructs such as phonon drift velocity, our approach provides a quantitative and microscopic description of intrinsic memory effects in transient heat fluxes and applies universally to bulk materials at any temperature or length scale. By integrating atomistic-scale first-principles calculations with continuum-level macroscopic equations, this framework offers a robust foundation for numerical simulations of transient temperature fields. Furthermore, it facilitates the interpretation and design of transient thermal grating experiments using nanometer-scale heat sources and ultrafast laser systems in the extreme ultraviolet and x-ray wavelength ranges, advancing our understanding of heat dissipation dynamics.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Pseudospectral particle-in-cell formulation with arbitrary charge and current-density time dependencies for the modeling of relativistic plasmas

This paper introduces a formulation of the particle-in-cell (PIC) method for the modeling of relativistic plasmas, that leverages the ability of the pseudospectral analytical time-domain solver (PSATD) to handle arbitrary time dependencies of the charge and current densities during one PIC cycle (applied to second-order polynomial dependencies here). Here, the formulation is applied to a modified set of Maxwell's equations that was proposed earlier in the context of divergence cleaning, and to recently proposed extensions of the PSATD-PIC algorithm. Detailed analysis and testings revealed that, under some condition, the formulation can expand the range of numerical parameters under which PIC simulations are stable and accurate when modeling relativistic plasmas such as, e.g., plasma-based particle accelerators.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

DQ Admittance Extraction for Inverter-Based Resources

The power grid industry is pushing for electromagnetic transient (EMT)-based studies for generation interconnection and planning process due to high penetrations of inverter-based resource (IBRs). Vendor-specific and site-specific black-box IBR models are preferred in those simulation studies. For small-signal analysis, measurement-based admittance models are necessary. In this paper, we demonstrate the extraction of frequency-domain dq frame IBR models. These linear models are specific to operating conditions. We demonstrate two extraction methods: frequency scan and a step response-based method. The latter relies on converting time-domain responses to Laplace-domain expressions via eigensystem realization analysis (ERA). Both can lead to dq admittance representation and the latter is time saving.

admittance model↗
DOE OSTI2024

A Time-Domain Protection Approach for AC Transmission Systems With Grid-Forming Resources

Ac transmission protection must reliably detect, classify, and locate short-circuit faults from voltage and current measurements. At present, these functionalities, which have been classically engineered using phasors approaches, are being challenged by the dynamic behavior and fault-current limits of converter-based generation. This paper tackles these challenges by engineering a time-domain protection approach that leverages the classical Bergeron model in a new manner. Low- and high-impedance faults are detected and classified by ascertaining how well line voltage and current measurements match the Bergeron equations. Faults are located by posing a novel one-variable optimization problem, whereas voltage and current waveforms at the fault location are estimated by unveiling rigorous relationships. The proposed elements are secure against external faults, measurement errors, and variation of line parameters and sampling time. Furthermore, these advances are tested via electromagnetic transient simulations and are significant to satisfy IEEE and North American Electric Reliability Corporation requirements.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Enabling Grid-Forming Control with Fault Ride-Through in Unbalanced Distribution Networks

Distribution networks are often unbalanced, causing oscillatory responses in inverter control designed for balanced conditions. Here, to address this problem, this paper proposes a novel time-domain transformation appropriate for inverter control and enables the decomposition of three-phase unbalanced signals into constant positive and negative components. Relations useful for calculating unbalanced active and reactive power are derived from first principle, providing insight into vector products of unbalanced three-phase signals. Furthermore, a grid-forming control effective under unbalanced conditions is developed, which delivers superior performance while meeting UNIFI1 specifications for grid-forming control under unbalanced conditions. specifications applicable to category 4 inverter-based resource, like setting and regulating frequency/voltage, providing voltage support, sharing active power, injecting negative sequence current, and riding through faults. A current limiter is proposed for safe fault ride-through and integrates with the grid-forming control featuring frequency/voltage droop controllers and current and voltage control loops. The transformation of interconnected inverters is formulated and stability of the proposed control analyzed to support robust parameter selections. The effectiveness of the proposed transformation and grid-forming control is demonstrated through analytical results and real-time simulation of a IEEE 123 distribution network on the Real-Time Digital Simulator. Comparison with existing methods shows that the proposed strategy satisfies the UNIFI specifications with a much better performance.

24 - POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Multigrid Reduction in Time for Chaotic Dynamical Systems

As CPU clock speeds have stagnated and high performance computers continue to have ever higher core counts, increased parallelism is needed to take advantage of these new architectures. Traditional serial time-marching schemes can be a significant bottleneck, as many types of simulations require large numbers of time-steps which must be computed sequentially. Parallel-in-time schemes, such as the Multigrid Reduction in Time (MGRIT) method, remedy this by parallelizing across time-steps and have shown promising results for parabolic problems. However, chaotic problems have proved more difficult, since chaotic initial value problems (IVPs) are inherently ill-conditioned. MGRIT relies on a hierarchy of successively coarser time-grids to iteratively correct the solution on the finest time-grid, but due to the nature of chaotic systems, small inaccuracies on the coarser levels can be greatly magnified and lead to poor coarse-grid corrections. Here we introduce a modified MGRIT algorithm based on an existing quadratically converging nonlinear extension to the multigrid Full Approximation Scheme (FAS), as well as a novel time-coarsening scheme. Together, these approaches better capture long-term chaotic behavior on coarse-grids and greatly improve convergence of MGRIT for chaotic IVPs. Further, we introduce a novel low-memory variant of the algorithm for solving chaotic PDEs with MGRIT which not only solves the IVP, but also provides estimates for the unstable Lyapunov vectors of the system. Finally, we provide supporting numerical results for the Lorenz system and demonstrate parallel speedup for the chaotic Kuramoto–Sivashinsky PDE over a significantly longer time-domain than in previous works.

97 MATHEMATICS AND COMPUTING↗