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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Neural simulation-based inference of the Higgs trilinear self-coupling via off-shell Higgs production

One of the forthcoming major challenges in particle physics is the experimental determination of the Higgs trilinear self-coupling. While efforts have largely focused on on-shell double- and single-Higgs production in proton-proton collisions, off-shell Higgs production has also been proposed as a valuable complementary probe. In this article, we design a hybrid neural simulation-based inference (NSBI) approach to construct a likelihood of the Higgs signal incorporating modifications from the Standard Model effective field theory (SMEFT), relevant background processes, and quantum interference effects. It leverages the training efficiency of matrix-element-enhanced techniques, which are vital for robust SMEFT applications, while also incorporating the practical advantages of classification-based methods for effective background estimates. We demonstrate that our NSBI approach achieves sensitivity close to the theoretical optimum and provide expected constraints for the high-luminosity upgrade of the Large Hadron Collider. While we primarily concentrate on the Higgs trilinear self-coupling, we also consider constraints on other SMEFT operators that affect off-shell Higgs production.

Ghosh, Aishik [Univ. of California, Irvine, CA (Un↗
DOE OSTI2017

Eigenmodes of a quartz tuning fork and their application to photoinduced force microscopy

Here, we examine the mechanical eigenmodes of a quartz tuning fork (QTF) for the purpose of facilitating its use as a probe for multifrequency atomic force microscopy (AFM). We perform simulations based on the three-dimensional finite element method and compare the observed motions of the beams with experimentally measured resonance frequencies of two QTF systems. The comparison enabled us to assign the first seven asymmetric eigenmodes of the QTF. We also find that a modified version of single beam theory can be used to guide the assignment of mechanical eigenmodes of QTFs. The usefulness of the QTF for multifrequency AFM measurements is demonstrated through photoinduced force microscopy measurements. By using the QTF in different configurations, we show that the vectorial components of the photoinduced force can be independently assessed and that lateral forces can be probed in true noncontact mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Combined Machine Learning and Molecular Dynamics Reveal Two States of Hydration of a Single Functional Group of Cationic Polymeric Brushes

The state of hydration of a macromolecular system regulates a plethora of different properties of such a system. In this article, we develop a novel machine learning (ML) approach, based on the unsupervised clustering algorithm, for probing the hydration behavior of the {N(CH 3 ) 3 } + functional group of the PMETAC [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] polyelectrolyte (PE) brush system. The PE brushes and the brush-supported water molecules and counterions (chloride ions) are first described using all-atom molecular dynamics (MD) simulations. The simulation data is subsequently used in our ML framework to identify that (1) the {N(CH 3 ) 3 } + functional groups of the PMETAC brushes have two distinct hydration states with one state (state 1) being characterized by less structured water molecules and the other state (state 2) being characterized by more structured water molecules and (2) an enhancement in the brush grafting density leads to the progressive dissapparenace of state 2. An increase in the grafting density increases the number of chloride counterions in a given volume around the {N(CH 3 ) 3 } + functional group and increases the number of shared water molecules between the {N(CH 3 ) 3 } + and Cl - . The chloride counterions are associated with a hydration layer with much less structured water molecules. Therefore, with an increase in the grafting density, an increase in the percentage of shared water molecules leads to the prevalence of the hydration state [of the {N(CH 3 ) 3 } + moiety] with less structured water molecules. Finally, we explain how the present findings are commensurate with two key previous related results, namely a significantly large chloride ion mobility inside the PMETAC brush layer and the {N(CH 3 ) 3 } + -Cl - average distance remaining independent of the PMETAC brush grafting density. Furthermore, we anticipate that the combined ML-MD-simulation approach proposed in this study can be adapted to probe other soft matter systems to reveal new insights of the underlying mechanisms of emergent phenomenon.

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

Strongly Coupled Plasmon and Phonon Polaritons as Seen by Photon and Electron Probes

The ability to control and modify infrared excitations in condensed matter is of both fundamental and applied interest. Here we explore a system supporting low-energy excitations, in particular, mid-infrared localized plasmon modes and phonon polaritons that are tuned to be strongly coupled. We study the coupled modes by using far-field infrared spectroscopy, state-of-the-art monochromated electron energy-loss spectroscopy, numerical simulations, and analytical modeling. Here we demonstrate that the electron probe facilitates a precise characterization of polaritons constituting the coupled system, and enables an active control over the coupling and the resulting sample response both in frequency and space. Although far-field optical spectra can be substantially different from near-field electron energy-loss spectra, we show that a direct comparison is possible via postprocessing and right positioning of the electron beam. The resulting spectra allow us to evaluate the key parameters of the coupled system, such as the coupling strength, which we demonstrate to be probe independent. Our work establishes a rigorous description of the spectral features observed in light- and localized electron-based spectroscopies, which can be extended to the analysis of analogous optical systems with applications in heat management and electromagnetic field concentration or nanofocusing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Probing the exact form and doping preference of magnesium in ordinary Portland cement clinker phases: A study from experiments and DFT simulations

Highlights: • The doping behaviors of Mg in OPC clinker phases were systematically studied. • About 1.3 wt% MgO enter OPC clinker phases by forming substitutional solid solutions. • In the 4 composed minerals, C{sub 3}S, C{sub 3}A and C{sub 4}AF can host more Mg ions than C{sub 2}S. • Mg ions prefer to replace Ca in C{sub 3}S, C{sub 2}S and C{sub 3}A while replace Fe and Ca in C{sub 4}AF. • Both the large structure distortions and formation energies governs the low solubility. A systematic study was performed to learn the exact existence form and doping behaviors of magnesium in ordinary Portland cement (OPC) clinker. Our results show that about 1.3 wt% MgO incorporates into OPC clinker phases by forming substitutional solid solutions while excess Mg accumulate and exist as periclase. Results from Rietveld refinement present a substitution preference in C{sub 3}S and C{sub 3}A over C{sub 2}S. More in-depth analyses from density function theoretical simulations show that in C{sub 3}S, C{sub 2}S and C{sub 3}A, the substitution occurs by replacing Ca while in C{sub 4}AF, it probably occurs by substituting Fe and Ca ions. The large structure distortions and sharp increase in formation energies with increasing MgO determines its low solubility. This work provides a clear understanding of the existence states and the intrinsic mechanism governing doping behaviors of Mg, thus should be very important in guiding the synthesis of OPC clinker by utilizing high-Mg limestone.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations

Polyurea, an elastomer with a phase-segregated microstructure, has been proven as an effective coating in defense applications. To gain a more complete understanding of the high-pressure atomic-level morphology of these phases and to validate molecular dynamics (MD) simulations, multi-angle energy-dispersive X-ray diffraction experiments were performed in situ up to pressures of ~6 GPa at room temperature. Structure factors were obtained and compared to MD simulations with an average error of less than 5% between major peak positions. The first sharp diffraction peak shifted from 4.56 Å to lower d-spacing with pressure, indicating compression between hard segments. This was further supported by the behavior of a peak at ~3.86 Å from the pair distribution function (PDF), suspected to represent π-stacking and separation between soft segments. Compression within the hard segments themselves is minimal as low-r peaks in the PDF are not greatly affected by pressure.

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

Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations

The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular relevance in light of recent advancements in the development of carbon capture techniques that rely on mineralization for long-term carbon storage. Specifically, dehydration of Ca 2+ and Mg 2+ is a key step in proposed carbon capture processes aiming to exploit the relatively high concentration of dissolved carbon dioxide in seawater via the formation of carbonate minerals from solvated Ca 2+ and Mg 2+ cations for sequestration and storage. Nevertheless, atomic-scale understanding of the dehydration of aqueous Ca 2+ and Mg 2+ cations remains limited. Here, we utilize rare event sampling via density functional theory molecular dynamics and embedded wavefunction theory calculations to elucidate the dehydration dynamics of aqueous Ca 2+ and Mg 2+ . Emphasis is placed on the investigation of the effect pH has on the stability of the different coordination environments. Here, our results reveal significant differences in the dehydration dynamics of the two cations and provide insight into how they may be modulated by pH changes.

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

A new synthetic correlation electron cyclotron emission diagnostic for validating nonlinear gyrokinetic simulations of electron temperature turbulence

To validate nonlinear gyrokinetic simulations of electron temperature turbulence, the experimental correlation electron cyclotron emission (CECE) measurements are to be compared using a synthetic CECE diagnostic, which generates modeled CECE measurement quantities by implementing realistic measurement parameters (e.g., spatial and wavenumber resolutions, radial location, etc.) to nonlinear gyrokinetic simulations. In this work, we calculate the radial and vertical spatial and wavenumber transfer functions, which are defined by the electron cyclotron emission emissivity radial profile and vertical probing antenna pattern, respectively. These transfer functions are applied to nonlinear gyrokinetic simulations of electron temperature turbulence using the continuum gyrokinetic code. A simultaneous comparison of the experimental electron temperature turbulence power spectrum and root-mean-square (RMS) level, as well as the radial correlation length with the new synthetic CECE diagnostic at a core location ρ ∼ 0.75 in an L-mode DIII-D tokamak plasma, is presented. Here, the preliminary result shows that the synthetic CECE output underestimates the RMS level by ∼42% and overestimates the radial correlation length by ∼40%.

Cyclotron radiation↗
DOE OSTI2025

The Dark Energy Bedrock All-sky Supernova Program: Cross Calibration, Simulations, and Cosmology Forecasts

Type Ia supernovae (SNe Ia) have been essential for probing the nature of dark energy; however, most SN analyses rely on the same low-redshift sample, which may lead to shared systematics. In a companion paper, we introduce the Dark Energy Bedrock All-Sky Supernova (DEBASS) program, which has already collected more than 500 low-redshift SNe Ia on the Dark Energy Camera, and present an initial release of 77 SNe Ia within the Dark Energy Survey (DES) footprint observed between 2021 and 2024. Here, we examine the systematics, including photometric calibration and selection effects. We find agreement at the 10 mmag level among the tertiary standard stars of DEBASS, DES, and Pan-STARRS1. Our simulations reproduce the observed distributions of DEBASS SN light-curve properties, and we measure a bias-corrected Hubble residual scatter of 0.08 mag, which, while small, is found in 10% of our simulations. We compare the DEBASS SN distances to the Foundation sample and find consistency with a median residual offset of 0.016 ± 0.019 mag. Selection effects have negligible impacts on distances, but a different photometric calibration solution shifts the median residual −0.015 ± 0.019 mag, highlighting calibration sensitivity. Using conservative simulations, we forecast that replacing historical low-redshift samples with the full DEBASS sample will improve the statistical uncertainties on dark energy parameters w 0 and w a by 30% and 24%, respectively, enhance the dark energy Figure of Merit by up to 60%, and enable a measurement of fσ 8 at the 25% level.

Acevedo, Maria [Duke Univ., Durham, NC (United Sta↗
DOE OSTI2016

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D{sub 2}O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Structural evolutions of small aromatic mixtures under extreme temperature conditions: Insights from ReaxFF molecular dynamics investigations

Conversion mechanisms of carbonaceous materials during controlled pyrolysis under high temperature currently rely on empirical understanding, rather than a detailed atomistic description of the underlying chemical evolution. Here in this work, a series of molecular dynamics simulations, based on reactive force fields, were performed to probe the structural evolutions of small aromatic (number of aromatic rings ≤4) mixtures under extreme conditions (temperature 3000–4000 K). For any temperature studied and independent of the presence of alkane radicals, three major gas-phase byproducts, H 2 , C 2 H 2 , and C 2 H 4 , were found in bulk treated by rapid heating. Temperatures as well as alkane addition can affect the production/consumption rates and fractionation of these gas species. Compared to alkane radicals, temperatures also play important roles in modulating the initial growth pathways of solid carbon clusters. At 3000 K, aromatic carbon cluster formation is mainly initiated through the direct combination of aryl radicals. Conversely, at 4000K, carbon cluster formation is initiated by the assembly of chained radicals, since substantial polyacetylenic chains were produced. Through cross comparison on different simulation models/methods, as well as with experiments, the effect of processing conditions on carbonaceous materials conversion was revealed, and underlying mechanisms responsible for the observed phenomena are proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Collaborative Research: Analysis of wave mode content in fully turbulent, moderately collisional plasma laboratory experiment and kinetic simulation

Our major goal for the project is to make magnetic and Langmuir-probe-based density fluctuations measurements using identical diagnostic and acquisition setups on two different laboratory-based turbulent plasma devices: SSX at Swarthmore College and a new plasma source in development at Bryn Mawr College (BMX). We propose to generate single-point correlation and k-filtering metrics using these experimental measurements. These metrics will be compared directly to kinetic simulations of the experimental environments in order to determine wave mode content of the laboratory turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Global 3D Braginskii simulations of the tokamak edge region of IWL discharges

A study of plasma turbulence and profile evolution in conditions of low (L-mode) and high (H-mode) confinement at the edge of an axisymmetric, nested circular flux-surface approximation to an inner wall limited (IWL) Alcator C-Mod discharge is presented, using numerical simulations with the global drift-ballooning (GDB) code. Further, GDB solves drift-reduced Braginskii two-fluid equations for electromagnetic low-frequency turbulence in a 3D annulus centered on the last closed flux-surface (LCFS). Three simulations that investigate the conditions of a reference L-mode, a high density, and a high temperature (or H-mode-like) shot were performed using realistic parameters. L-mode transport appears to be largely driven by drift resistive ballooning structures. Its pressure profile exhibits a near-SOL breakpoint that Mirror Langmuir Probes (MLP) detect in C-Mod. The high density simulation sees an increase in the size of convective cells and enhanced turbulent transport, while H-mode conditions develop improved confinement, balanced $E$ x $B$ and ion diamagnetic drifts in the closed-flux region, and spontaneous generation of temperature pedestal with a density pedestal remaining absent. A statistical characterization of the turbulence both in the SOL and the closed-flux region is presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Single shot high bandwidth laser plasma probe

Herein a novel scheme to probe a plasma's ion acoustic resonances in single shot high-bandwidth pump-probe experiments is proposed. Our design utilizes concepts similar to smoothing by spectral dispersion; however, we propose a method of applying the bandwidth to the probe that avoids the effects of angular dispersion. Theoretical modeling and fluid simulations of the interaction are presented and compared. The results show the possibility of recovering a plasma's full complex index of refraction in a single shot pump-probe experiment. This wavelength dependent refractive index is directly related to the plasma's particle distribution function and can be used to recover plasma parameters including electron and ion temperatures, electron density, and plasma flow velocity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

An Evaluation of Different Plasticity and Failure Laws in Simulating Puncture in 7075-T651 Aluminum

In this work, various material models were studied for their ability to simulate puncture in a thin aluminum 7075-T651 plate due to low-velocity probe impact. Material models were generated by mixing and matching various work hardening laws with different failure criteria, and several hybrid material models were investigated. Finite element simulations of aluminum impact-response, based on each material model, were employed to predict the energy required for puncture and final plate tear-out geometry. Probes of different size and shape were used to impose various loading regimes, and numerical predictions were compared to experimental results from a previous study. It was found that no single combination of hardening and failure laws yielded universally accurate data, but that several material models could be used more reliably than others. Further, the importance of obtaining unique parameter-sets for work-hardening and failure criteria was illustrated.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Analysis of Probe Surveys Conducted in the 10-MW TP3 Arc-Jet Facility 15-Inch Nozzle Flow

Computational simulations and analysis of flow characterization tests in a high enthalpy arc-jet facility at NASA Ames Research Center are reported. These tests were conducted in the 10-MW TP3 facility 15-inch conical nozzle, and pitot pressure and heat flux probes are used to survey test flow downstream of the nozzle exit. Two 1.59-cm (0.625 in) diameter hemisphere probes were used: one with a stagnation-point pressure port, the other with a Gardon heat flux gage. Calibration data were also obtained using 10.16-cm iso-q and 20.32-cm flat-faced slug calorimeters. Experimental surveys of arc-jet test flow with pitot pressure and heat flux probes were obtained at eight arc-heater conditions, covering wide ranges in arc current (316–1756 A) and mass flow rate (32–500 g/s, without any cold-gas injection at the arc-heater plenum) and providing assessment of the flow uniformity in the facility. The present analysis comprises computational fluid dynamics simulations of the nonequilibrium flowfield in the facility nozzle and test box, including the models tested. These simulations take into account non-uniform total enthalpy and mass flux profiles at the nozzle inlet as well as the expansion waves emanating from the nozzle exit and their effects on the model flowfields. Comparisons of computations with the experimental measurements are presented, showing reasonably good agreement. The probe survey data and accompanying analysis show that the test flow in the TP3 15-inch nozzle is highly non-uniform at most conditions, and the extent of flow non-uniformity depends on arc current and mass flow rate.

Arc-jets↗
NASA NTRSDate not supplied

Analysis of Probe Surveys Conducted in the 10-MW TP3 Arc-Jet Facility 15-Inch Nozzle Flow

Computational simulations and analysis of flow characterization tests in a high enthalpy arc-jet facility at NASA Ames Research Center are reported. These tests were conducted in the 10-MW TP3 facility 15-inch conical nozzle, and pitot pressure and heat flux probes are used to survey test flow downstream of the nozzle exit. Two 1.59-cm (0.625 in) diameter hemisphere probes were used: one with a stagnation-point pressure port, the other with a Gardon heat flux gage. Calibration data were also obtained using 20.32-cm flat-faced slug calorimeters. Experimental surveys of arc-jet test flow with pitot pressure and heat flux probes were obtained at eight arc-heater conditions, covering wide ranges in arc current (316–1756 A) and mass flow rate (32–500 g/s, without any cold-gas injection at the arc-heater plenum) and providing assessment of the flow uniformity in the facility. The present analysis comprises computational fluid dynamics simulations of the nonequilibrium flowfield in the facility nozzle and test box, including the models tested. These simulations take into account non-uniform total enthalpy and mass flux profiles at the nozzle inlet as well as the expansion waves emanating from the nozzle exit and their effects on the model flowfields. Comparisons of computations with the experimental measurements are presented, showing reasonably good agreement. The probe survey data and accompanying analysis show that the test flow in the TP3 15-inch nozzle is highly non-uniform at most conditions, and the extent of flow non-uniformity depends on arc current and mass flow rate.

Arc-jets↗
NASA NTRS1984

Morphology of buried craters: Lava thickness estimates by simulated flooding

Partially and completely buried craters on planetary surfaces are used as probes to determine the thickness and extent of the overlying material as well as the composition of underlying terrain units. Rims of craters protruding through mare basalts on the Moon have been used extensively by DeHon (1977, 1979) to develop isopach maps of both the circular and irregular maria. Such estimates are possible because of Apollo topographic data and the extensive coverage by Lunar Orbiter photographs at various sun angles. On planetary surfaces without such data, however, shadow measurements can only be made by pixel listings with appropriate assumptions concerning support data. In addition, high resolution geochemical data is not available to determine whether the exposed crater rim is composed of material dissimilar from the lavas. Because of the need for lava thickness data, flooding of lunar mare and highland craters was simulated in order to determine empirical relationships between dimensions observed in orbital images and the thickness of the lava.

Maxwell, T. A.↗