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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

From a conventional ferromagnetism to a frustrated magnetism: An unexpected role of Fe in Nd(Al 1-x Fe x ) 2 (x ≤ 0.2)

The structure and magnetic properties of Nd(Al 1-x Fe x ) 2 alloys with x = 0, 0.05, 0.1 and 0.2, which adopt cubic MgCu 2 -type structure with space group Fd3¯m, are studied using x-ray powder diffraction, static and dynamic magnetization, and calorimetric measurements. The lattice constant decreases linearly with increasing Fe content from 8.0106(4) Å to 7.9044(4) Å. Large thermal irreversibilities between zero-field-cooled and field-cooled conditions are observed for all substituted samples. Here, the magnetic transition temperatures exhibit a minimum for x = 0.1, and coercive fields at 2 K increase from 70 Oe for x = 0 to 6.3 kOe for x = 0.2. The absence of λ-type peak in the heat capacity data, frequency dependence of ac magnetic susceptibility, and memory effects indicate formation of a cluster-glass magnetic state when x ≥ 0.1.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Data-driven models of nonautonomous systems

Nonautonomous dynamical systems are characterized by time-dependent inputs, which complicates the discovery of predictive models describing the spatiotemporal evolution of the state variables of quantities of interest from their temporal snapshots. When dynamic mode decomposition (DMD) is used to infer a linear model, this difficulty manifests itself in the need to approximate the time-dependent Koopman operators. Our approach is to approximate the original nonautonomous system with a modified system derived via a local parameterization of the time-dependent inputs. The modified system comprises a sequence of local parametric systems, which are subsequently approximated by a parametric surrogate model using the DRIPS (dimension reduction and interpolation in parameter space) framework. The offline step of DRIPS relies on DMD to build a linear surrogate model, endowed with reduced-order bases for the observables mapped from training data. The online step interpolates on suitable manifolds to construct a sequence of iterative parametric surrogate models; the target/test parameter points on these manifolds are specified by a local parameterization of the test time-dependent inputs. Here, we use numerical experimentation to demonstrate the robustness of our method and compare its performance with that of deep neural networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Wobbly discs – corrugations seen in the dust lanes of edge-on galaxies

ABSTRACT We report the detection of small-scale bending waves, also known as corrugations, in the dust lanes of five nearby edge-on disc galaxies. This phenomenon, where the disc mid-plane bends to become wavy, just as in warps but on a smaller scale, is seen here for the first time, in the dust lanes running across the discs. Because they are seen in absorption, this feature must be present in the dust disc in the outskirts of these galaxies. We enhance the visibility of these features using unsharp masking, trace the dust mid-plane across the disc, measure the corrugation amplitude by eye and the corrugation wavelength using Fourier analysis. The corrugation amplitude is found to be in the range of 70–300pc and the wavelengths lie between 1 and 5 kpc. In this limited sample, we find that the amplitude of the corrugations tends to be larger for lower mass galaxies, whereas the wavelength of corrugation does not seem to depend on the mass of host galaxies. Linear stability analysis is performed to find out the dynamical state of these dust discs. Based on WKB analysis, we find that the dust corrugations in about half of our sample are stable. Further analysis, on a larger sample would be useful to strengthen the above results.

Narayan, Chaitra A.↗
DOE OSTI2022

Sparsifying priors for Bayesian uncertainty quantification in model discovery

We propose a probabilistic model discovery method for identifying ordinary differential equations governing the dynamics of observed multivariate data. Our method is based on the sparse identification of nonlinear dynamics (SINDy) framework, where models are expressed as sparse linear combinations of pre-specified candidate functions. Promoting parsimony through sparsity leads to interpretable models that generalize to unknown data. Instead of targeting point estimates of the SINDy coefficients, we estimate these coefficients via sparse Bayesian inference. The resulting method, uncertainty quantification SINDy (UQ-SINDy), quantifies not only the uncertainty in the values of the SINDy coefficients due to observation errors and limited data, but also the probability of inclusion of each candidate function in the linear combination. UQ-SINDy promotes robustness against observation noise and limited data, interpretability (in terms of model selection and inclusion probabilities) and generalization capacity for out-of-sample forecast. Sparse inference for UQ-SINDy employs Markov chain Monte Carlo, and we explore two sparsifying priors: the spike and slab prior, and the regularized horseshoe prior. UQ-SINDy is shown to discover accurate models in the presence of noise and with orders-of-magnitude less data than current model discovery methods, thus providing a transformative method for real-world applications which have limited data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Single-shot electro-optic sampling with arbitrary terahertz polarization

With the recent development of diversity electro-optic sampling (DEOS), significant progress has been made in the range of applicability of single-shot EOS measurements, allowing broadband THz waveforms to be captured in a single shot over large temporal windows. In addition to the decrease in acquisition time compared to standard multishot data acquisition, this technique allows measurements on systems far from equilibrium with large shot-to-shot noise or with irreversible or poorly repeatable dynamics. Although DEOS has been demonstrated and verified for linearly polarized THz waveforms, we investigate the effects resulting from the presence of a secondary polarization component. This imposes new challenges for accurate waveform reconstruction, and opens the opportunity to measure out complex polarization states such as arbitrary elliptically polarized THz field. We demonstrate a single-shot diversity-electro-optic-sampling-based approach to capture both x- and y-THz fields simultaneously with a single (110)-cut EO crystal for THz polarimetry and ellipsometry over a wide range of frequencies.

Lenz, Maximilian [University of California, Los An↗
DOE OSTI2023

Mitigation of the Brighter-Fatter Effect in the LSST Camera

Thick, fully depleted charge-coupled devices (CCDs) are known to exhibit non-linear behavior at high signal levels due to the dynamic behavior of charges collecting in the potential wells of pixels, called the brighter-fatter effect (BFE). This particularly impacts bright calibration stars, which appear larger than their intrinsic shape, creating a flux-dependent point-spread function (PSF) that if left unmitigated, could make up a large fraction of the error budget in Stage IV weak-lensing (WL) surveys such as the Legacy Survey of Space and Time (LSST). In this paper, we analyze image measurements of flat fields and artificial stars taken at different illumination levels with the LSST Camera (LSSTCam) at SLAC National Accelerator Laboratory in order to quantify this effect in the LSST Camera before and after a previously introduced correction technique. We observe that the BFE evolves anisotropically as a function of flux due to higher-order BFEs, which violates the fundamental assumption of this correction method. We then introduce a new sampling method based on a physically motivated model to account these higher-order terms in the correction, and then we test the modified correction on both datasets. We find that the new method corrects the effect in flat fields better than it corrects the effect in artificial stars which we conclude is the result of a unmodeled curl component of the deflection field by the correction. We use these results to define a new metric for the full-well capacity of our sensors and advise image processing strategies to further limit the impact of the effect on LSST WL science pathways.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

MFIX-Exa: Performance prediction of multiphase energy conversion devices

MFIX-Exa targets the high-fidelity CFD-DEM model in which particles are unresolved by the fluid grid (typically using a fluid mesh approximately twice the particle diameter) but discrete particle dynamics including collisions are resolved with a simple linear-spring dashpot model. The fluid field is solved with a modern low Mach number formation of a cell-centered, nodal-pressure approximate projection method using a Godunov scheme . Physics capabilities include: complex geometries via embedded boundaries (EBs), open and closed system ideal gas equations of state, species transport and heterogeneous chemi- cal reactions. MFIX-Exa is built on the AMReX software framework, the ECP Block-Structured Adaptive Mesh Refinement (AMR) Co-Design Center, which allows the code to be portable and performant.Further integration into the ECP ecosystem includes HYPRE linear solvers and Ascent for in situ visualization. Current project efforts focus on scaling up realistic simulations to the KPP of the challenge problem: NETs 50kW chemical looping reactor, shakedown and scaling on JSLE and OLCF TDS systems and reaching for any remaining performance improvements.

Musser, Jordan↗
DOE OSTI2023

The Construction of Reduced Order Models for the HYBRID Repository

Reduced order models (ROMs) present an opportunity to reduce the computational burden of IES analysis using HYBRID models without significantly sacrificing data accuracy. Other applications of ROMs are digital twins, stochastic optimization studies, model exporting, and protection of proprietary information. In this paper the capability of creating ROMs of the models within the HYBRID repository will be demonstrated. Specifically, a linear regression ROM of a gas turbine and a dynamic mode decomposition with control (DMDc) ROM of a lithium-ion battery are constructed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction

Understanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious. The leading eigenfunctions of the transition operator are useful for visualization, and they can provide an efficient basis for computing statistics, such as the likelihood and average time of events (predictions). Here, we develop inexact iterative linear algebra methods for computing these eigenfunctions (spectral estimation) and making predictions from a dataset of short trajectories sampled at finite intervals. We demonstrate the methods on a low-dimensional model that facilitates visualization and a high-dimensional model of a biomolecular system. Implications for the prediction problem in reinforcement learning are discussed.

Chemistry↗
DOE OSTI2024

Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions

The development of predictive models of minor element incorporation in crystalline carbonate end products requires an understanding of the fundamental controls on metastable intermediate phase composition. In this study, we used small-angle X-ray scattering (SAXS), X-ray pair distribution function (PDF), thermogravimetric analysis (TGA), inductively coupled plasma mass spectrometry (ICP-MS), and transmission electron microscopy (TEM) to determine the composition-dependent density of an amorphous calcium–strontium carbonate (ACSC) solid solution. The amorphous calcium carbonate (ACC) and strontium carbonate (ASC) measured densities were ρ ACC = 2.19 ± 0.04 g/cm 3 and ρ ASC = 2.97 ± 0.05 g/cm 3 . Throughout our work, the experiments showed a dependence of the water content of the amorphous solid solution on the Sr mole fraction. An equation that relates the molar volume to the average cation radius, the carbonate ion radius, and the water volume was parameterized for hydrated crystalline carbonates and predicted well the molar volume of the ACSC solid solution. This finding indicates that, as for hydrated crystalline carbonates, the molar volumes of amorphous carbonates are additive and that water is a structural component of ACSC. Ab initio molecular dynamics (AIMD) simulations of the ACSC solid solutions showed strong linear correlations between calculated molar volumes and Sr and H 2 O contents, thus supporting the experimental results. In conclusion, our findings highlight the need to consider the full CaCO 3 –MeCO 3 –H 2 O ternary when quantifying metal cation incorporation in ACC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Incorporating the molecular-scale into a hydrodynamic description of confined aqueous systems

Hydrodynamics provides a continuum-level description of fluid motion, but its applicability at the nanoscale becomes uncertain due to the emerging importance of molecular-level effects such as spatial heterogeneity. Hydrodynamic boundary conditions that incorporate molecular details allow us to partition the system into a near-wall region and a bulk fluid region. We identify a hydrodynamic wall located inside the fluid that determines where slip begins. By extending the hydrodynamic wall with the slip length, the position of the extrapolated wall is established. This offers a unified description of both slip and stagnant flow behaviors, with wall hydrophobicity characterized by the relative location of the extrapolated wall with respect to the physical wall. Employing this concept in analyses of equilibrium molecular dynamics (MD) and non-equilibrium MD simulations of Couette and Poiseuille flows, our results demonstrate consistency between equilibrium and non-equilibrium approaches across different flow types and confinement levels. This demonstrates the robust nature of linear response theory. We then explore the effects of fluid-wall and bulk fluid interactions on the hydrodynamic properties. These findings enhance the effectiveness of molecular-based simulations for investigating complex confined systems in nanofluidics, biology, and colloidal science, offering a complementary molecular-scale perspective to traditional continuum approaches.

flow simulations↗
DOE OSTI2021

Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue

Modeling linear absorption spectra of solvated chromophores is highly challenging as contributions are present both from coupling of the electronic states to nuclear vibrations and from solute–solvent interactions. In systems where excited states intersect in the Condon region, significant non-adiabatic contributions to absorption line shapes can also be observed. Here, we introduce a robust approach to model linear absorption spectra accounting for both environmental and non-adiabatic effects from first principles. This model parameterizes a linear vibronic coupling (LVC) Hamiltonian directly from energy gap fluctuations calculated along molecular dynamics (MD) trajectories of the chromophore in solution, accounting for both anharmonicity in the potential and direct solute–solvent interactions. The resulting system dynamics described by the LVC Hamiltonian are solved exactly using the thermalized time-evolving density operator with orthogonal polynomials algorithm (T-TEDOPA). The approach is applied to the linear absorption spectrum of methylene blue in water. We show that the strong shoulder in the experimental spectrum is caused by vibrationally driven population transfer between the bright S1 and the dark S2 states. The treatment of the solvent environment is one of many factors that strongly influence the population transfer and line shape; accurate modeling can only be achieved through the use of explicit quantum mechanical solvation. The efficiency of T-TEDOPA, combined with LVC Hamiltonian parameterizations from MD, leads to an attractive method for describing a large variety of systems in complex environments from first principles.

Dunnett, Angus J. (ORCID:0000000285797826)↗
DOE OSTI2024

Simulation of gas mixture dynamics in a pipeline network using explicit staggered-grid discretization

Here we develop an explicit staggered finite difference discretization scheme for simulating the transport of highly heterogeneous gas mixtures through pipeline networks. This study is motivated by the proposed blending of hydrogen into natural gas pipelines to reduce end use carbon emissions while using existing pipeline systems throughout their planned lifetimes. Our computational method accommodates an arbitrary number of constituent gases with very different physical properties that may be injected into a network with significant spatiotemporal variation. In this setting, the gas flow physics are highly location- and time- dependent, so that local composition and nodal mixing must be accounted for. The resulting conservation laws are formulated in terms of pressure, partial densities and flows, and volumetric and mass fractions of the constituents. We include non-ideal equations of state that employ linear approximations of gas compressibility factors, so that the pressure dynamics propagate locally according to a variable wave speed that depends on mixture composition and density. We derive compatibility relationships for network edge boundary values that are more complex than for a homogeneous gas. The simulation method is evaluated on initial boundary value problems for a single pipe and a small network, is cross-validated with a lumped element simulation, and used to demonstrate a local monitoring and control policy for maintaining allowable concentration levels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Probing ultrafast excited-state dynamics using EUV-IR six-wave-mixing emission spectroscopy

Non-linear processes such as four-wave-mixing have become instrumental in attosecond EUV spectroscopy. Using EUV high harmonics in conjunction with collinear near-infrared and mid-infrared fields, we extended this approach to high-order-mixing between three colors. Specifically, we find that atomic resonances in neon exhibit a significant cross section for six-wave mixing. The MIR probe frequency tunability in our multicolor scheme is employed to access several optically dark resonances and probe the quantum beat of a coherent electronic wavepacket using background-free EUV emission as a diagnostic. This technique can be easily extended to other atomic and molecular systems, and opens the door to multi-dimensional non-linear spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Polariton spectra under the collective coupling regime. II. 2D non-linear spectra

In our previous work [Mondal et al., J. Chem. Phys. 162, 014114 (2025)], we developed several efficient computational approaches to simulate exciton–polariton dynamics described by the Holstein–Tavis–Cummings (HTC) Hamiltonian under the collective coupling regime. Here, we incorporated these strategies into the previously developed Lindblad-partially linearized density matrix (⁠$\mathscr{L}$-PLDM) approach for simulating 2D electronic spectroscopy (2DES) of exciton–polariton under the collective coupling regime. In particular, we apply the efficient quantum dynamics propagation scheme developed in Paper I to both the forward and the backward propagations in the PLDM and develop an efficient importance sampling scheme and graphics processing unit vectorization scheme that allow us to reduce the computational costs from $\mathscr{O}$($\mathscr{K}$ 2 )$\mathscr{O}$(T 3 ) to $\mathscr{O}$($\mathscr{K}$)$\mathscr{O}$(T 0 ) for the 2DES simulation, where $\mathscr{K}$ is the number of states and T is the number of time steps of propagation. As a result, we further simulated the 2DES for an HTC Hamiltonian under the collective coupling regime and analyzed the signal from both rephasing and non-rephasing contributions of the ground state bleaching, excited state emission, and stimulated emission pathways.

2D non-linear spectra↗
DOE OSTI2024

Axial H-Bonding Solvent Controls Inhomogeneous Spectral Broadening, While Peripheral H-Bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

The dynamics of the nuclei of both a chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore–solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both chromophore and its condensed-phase environment control many spectral features, including the vibronic and inhomogeneous broadening present in spectral line shapes. For the cresyl violet chromophore in methanol, we here analyze and isolate the effect of specific chromophore–solvent interactions on simulated spectral densities, reorganization energies, and linear absorption spectra. Employing both force field and ab initio molecular dynamics trajectories along with the inclusion of only certain solvent molecules in the excited-state calculations, we determine that the methanol molecules axial to the chromophore are responsible for the majority of inhomogeneous broadening, with a single methanol molecule that forms an axial hydrogen bond dominating the response. Furthermore, the strong peripheral hydrogen bonds do not contribute to spectral broadening, as they are very stable throughout the dynamics and do not lead to increased energy-gap fluctuations. We also find that treating the strong peripheral hydrogen bonds as molecular mechanical point charges during the molecular dynamics simulation underestimates the vibronic coupling. Including these peripheral hydrogen bonding methanol molecules in the quantum-mechanical region in a geometry optimization increases the vibronic coupling, suggesting that a more advanced treatment of these strongly interacting solvent molecules during the molecular dynamics trajectory may be necessary to capture the full vibronic spectral broadening.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Vortex dynamics induced by scanning SQUID susceptometry

In this work, we measured the local magnetic response of a niobium thin film by applying a millitesla-scale AC magnetic field using a micron-scale field coil and detecting the response with a micron-scale pickup loop in a scanning superconducting quantum interference device (SQUID) susceptometry measurement. Near the film's critical temperature, we observed a steplike nonlinear and dissipative magnetic response due to the dynamics of a small number of vortex-antivortex pairs induced in the film by the local applied AC field. We modeled the dynamics of the measurement using a combined two-dimensional London-Maxwell and time-dependent Ginzburg-Landau approach, allowing us to construct a detailed real-space picture of the vortex motion causing the observed dissipative response. This work pushes scanning SQUID susceptometry of two-dimensional superconductors beyond the regime of linear response and lays the foundation for microscopic studies of vortex dynamics and pinning in superconducting devices and more exotic materials systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗