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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 OSTI2025

Energy-enhanced expansion of the standard model effective field theory

We formalize energy-scaling arguments in the standard model effective field theory (SMEFT) to estimate the effects of operators up to dimension ten. Our approach relies on weakly coupled UV completions with no presumed large hierarchies between the Wilson coefficients. We introduce a classification based on the number of external legs and an energy-counting parameter. We establish a dual expansion in 𝑣/Λ and 𝐸/Λ. Extending to four-, five-, and six-particle vertices, our framework highlights energy-enhanced operators that dominate high-energy processes at the High Luminosity-Large Hadron Collider. This organization streamlines experimental analyses to only include operators with energetic impact in their analyses and enhances the discoverability of new physics within the SMEFT framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Elevating zero dimensional global scaling predictions to self-consistent theory-based simulations

In this work, we have developed an innovative workflow, Stability, Transport, Equilibrium, and Pedestal (STEP)-zero-dimensional (0D), within the OMFIT integrated modeling framework. Through systematic validation against the International Tokamak Physics Activity global H-mode confinement database, we demonstrated that STEP-0D, on average, predicts the energy confinement time with a mean relative error of less than 19%. Moreover, this workflow showed promising potential in predicting plasmas for proposed fusion reactors such as the affordable, robust, compact (ARC) reactor, the European demonstration power plant (EU-DEMO), and the China fusion engineering test reactor (CFETR) indicating moderate H-factors between 0.9 and 1.2. STEP-0D allows theory-based prediction of tokamak scenarios, beginning with 0D quantities. The workflow initiates with the PRO-create module, generating physically consistent plasma profiles and equilibrium using the same 0D quantities as the IPB98(y,2) confinement scaling. This sets the starting point for the STEP module, which further iterates between theory-based physics models of equilibrium, core transport, and pedestal to yield a self-consistent solution. Given these attributes, STEP-0D not only improves the accuracy of predicting plasma performance but also provides a path toward a novel fusion power plant design workflow. When integrated with engineering and costing models within an optimization, this new approach could eliminate the iterative reconciliation between plasma models of varying fidelity. This potential for a more efficient design process underpins STEP-0D's significant contribution to future fusion power plant development.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

A reactive molecular dynamics model for uranium/hydrogen containing systems

Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and the computationally expensive nature of quantum-based methods generally required to study such processes. In this regard, we have developed a Chebyshev Interaction Model for Efficient Simulation (ChIMES) that can be employed to compute energies and forces of U and UH3 bulk structures with vacancies and hydrogen interstitials with accuracy similar to that of Density Functional Theory (DFT) while yielding linear scaling and orders of magnitude improvement in computational efficiency. Here, we show that the bulk structural parameters, uranium and hydrogen vacancy formation energies, and diffusion barriers predicted by the ChIMES potential are in strong agreement with the reference DFT data. We then use ChIMES to conduct molecular dynamics simulations of the temperature-dependent diffusion of a hydrogen interstitial and determine the corresponding diffusion activation energy. Our model has particular significance in studies of actinides and other high-Z materials, where there is a strong need for computationally efficient methods to bridge length and time scales between experiments and quantum theory.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Critical phenomena in a low gravity environment

Various types of critical point phenomena are discussed including the gas-liquid phase transition of a fluid, the spontaneous magnetization of a ferromagnet below the Curie temperature, and structural phase transitions of solid materials. The interrelation of thermodynamic properties by scaling laws is considered noting theories for the validity of scaling laws and the principle of universality. Gravity effects are reviewed noting that in earth-based experiments the phenomena are significantly influenced by the earth's gravitational field and that fluid samples that are spatially homogeneous cannot be realized near the gas-liquid critical point.

Sengers, J. V.↗
NASA NTRS1985

Dendritic Growth in Undercooled Melts

The kinetic and morphological behavior of systems solidifying at small undercooling were investigated with emphasis on the role of convective and diffusive transport and the influence of gravity. A data base was established for pure succinonitrile which permits a comprehensive check on diffusional dendrite growth theory and the development of scaling laws to extend the theory to other material systems. A departure from diffusional-controlled growth was observed which becomes more significant at smaller undercoolings. A shuttle experiment is prepared to test the theory at the low undercoolings where convective effects begin to dominate.

Glicksman, M. E.↗
NASA NTRS2003

Vortex Loops at the Superfluid Lambda Transition: An Exact Theory?

A vortex-loop theory of the superfluid lambda transition has been developed over the last decade, with many results in agreement with experiments. It is a very simple theory, consisting of just three basic equations. When it was first proposed the main uncertainty in the theory was the use Flory scaling to find the fractal dimension of the random-walking vortex loops. Recent developments in high-resolution Monte Carlo simulations have now made it possible to verify the accuracy of this Flory-scaling assumption. Although the loop theory is not yet rigorously proven to be exact, the Monte Carlo results show at the least that it is an extremely good approximation. Recent loop calculations of the critical Casimir effect in helium films in the superfluid phase T < Tc will be compared with similar perturbative RG calculations in the normal phase T > Tc; the two calculations are found to match very nicely right at Tc.

Williams, Gary A.↗
NASA NTRS2000

Scale-Invariant Forms of Conservation Equations in Reactive Fields and a Modified Hydro-Thermo-Diffusive Theory of Laminar Flames

A scale-invariant model of statistical mechanics is applied to present invariant forms of mass, energy, linear, and angular momentum conservation equations in reactive fields. The resulting conservation equations at molecular-dynamic scale are solved by the method of large activation energy asymptotics to describe the hydro-thermo-diffusive structure of laminar premixed flames. The predicted temperature and velocity profiles are in agreement with the observations. Also, with realistic physico-chemical properties and chemical-kinetic parameters for a single-step overall combustion of stoichiometric methane-air premixed flame, the laminar flame propagation velocity of 42.1 cm/s is calculated in agreement with the experimental value.

Sohrab, Siavash H.↗
NASA NTRS1990

Structure of the polymer-solvent interface

The first measurements of ellipticities from the liquid-liquid interface between polymer and solvent mixtures near their consolute points are reported. When scaled according to theory the ellipticities of high molecular weight polystyrene + solvent mixtures are consistent with those from simple, low molecular weight mixtures. The universal value of the scaled ellipticity is approximately 20 percent lower than that predicted by present theories.

Miles, Danny G., Jr.↗
DOE OSTI2021

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-triazine (RDX) Thin Films

The coupling of inter- and intramolecular vibrations plays a critical role in initiating chemistry during the shock-to-detonation transition in energetic materials. In this work, we report on the subpicosecond to subnanosecond vibrational energy transfer (VET) dynamics of the solid energetic material 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) by using broadband, ultrafast infrared transient absorption spectroscopy. Experiments reveal VET occurring on three distinct time scales: subpicosecond, 5 ps, and 200 ps. The ultrafast appearance of signal at all probed modes in the mid-infrared suggests strong anharmonic coupling of all vibrations in the solid, whereas the long-lived evolution demonstrates that VET is incomplete, and thus thermal equilibrium is not attained, even on the 100 ps time scale. Density functional theory and classical molecular dynamics simulations provide valuable insights into the experimental observations, revealing compression-insensitive time scales for the initial VET dynamics of high-frequency vibrations and drastically extended relaxation times for low-frequency phonon modes under lattice compression. Mode selectivity of the longest dynamics suggests coupling of the N–N and axial NO2 stretching modes with the long-lived, excited phonon bath.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Diffusivity in turbulent fluid containing two dominant scales, and compressible shear layer according to a kinetic theory

The solution of the two nonequilibrium-degree kinetic equation was first determined for the effective length scale and turbulence energy for a spatially homogeneous turbulence field with two characteristic length scales, where the source for one family of eddies exists. This solution was applied to the evaluation of the eddy diffusivity in the combustion chamber of an internal combustion engine. The result was compared with another existing solution. This was carried out to demonstrate the feasibility of obtaining an effective length-scale equation within the context of the kinetic theory. A formulation and partial solution of the compressible plane shear layer are also presented.

Chung, P. M.↗
DOE OSTI2024

SU(3) Gauge Symmetry: An Experimental Review of Diffractive Physics in e+p, p+p, p+ A, and A+A Collision Systems

This review focuses on diffractive physics, which involves the long-range interactions of strong nuclear force at high energies described by SU(3) gauge symmetry. It is expected that diffractive processes account for nearly 40% of the total cross-section at LHC energies. These processes consist of soft-scale physics where perturbation theory cannot be applied. Although highly successful and often described as a perfect theory, quantum chromodynamics relies heavily on perturbation theory, a model best suited for hard-scale physics. The study of pomerons could help bridge the soft and hard processes and provide a complete description of the theory of the strong interaction across the full momentum spectrum. Here, we will discuss some of the features of diffractive physics, experimental results from SPS, HERA, and the LHC, and where the field could potentially lead. With the recent publication of the odderon discovery in 2021 by the D0 and TOTEM collaborations and the new horizon of physics that lies ahead with the upcoming Electron-Ion Collider at Brookhaven National Laboratory, interest is seemingly piquing in high energy diffractive physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1999

Cardiac interbeat interval dynamics from childhood to senescence : comparison of conventional and new measures based on fractals and chaos theory

BACKGROUND: New methods of R-R interval variability based on fractal scaling and nonlinear dynamics ("chaos theory") may give new insights into heart rate dynamics. The aims of this study were to (1) systematically characterize and quantify the effects of aging from early childhood to advanced age on 24-hour heart rate dynamics in healthy subjects; (2) compare age-related changes in conventional time- and frequency-domain measures with changes in newly derived measures based on fractal scaling and complexity (chaos) theory; and (3) further test the hypothesis that there is loss of complexity and altered fractal scaling of heart rate dynamics with advanced age. METHODS AND RESULTS: The relationship between age and cardiac interbeat (R-R) interval dynamics from childhood to senescence was studied in 114 healthy subjects (age range, 1 to 82 years) by measurement of the slope, beta, of the power-law regression line (log power-log frequency) of R-R interval variability (10(-4) to 10(-2) Hz), approximate entropy (ApEn), short-term (alpha(1)) and intermediate-term (alpha(2)) fractal scaling exponents obtained by detrended fluctuation analysis, and traditional time- and frequency-domain measures from 24-hour ECG recordings. Compared with young adults (<40 years old, n=29), children (<15 years old, n=27) showed similar complexity (ApEn) and fractal correlation properties (alpha(1), alpha(2), beta) of R-R interval dynamics despite lower spectral and time-domain measures. Progressive loss of complexity (decreased ApEn, r=-0.69, P<0.001) and alterations of long-term fractal-like heart rate behavior (increased alpha(2), r=0.63, decreased beta, r=-0.60, P<0.001 for both) were observed thereafter from middle age (40 to 60 years, n=29) to old age (>60 years, n=29). CONCLUSIONS: Cardiac interbeat interval dynamics change markedly from childhood to old age in healthy subjects. Children show complexity and fractal correlation properties of R-R interval time series comparable to those of young adults, despite lower overall heart rate variability. Healthy aging is associated with R-R interval dynamics showing higher regularity and altered fractal scaling consistent with a loss of complex variability.

NASA Discipline Cardiopulmonary↗
DOE OSTI2024

Resolving the ultracollinear paradox with effective field theory

Naive intuition about scale decoupling breaks down in the presence of fermion masses. Kinematic enhancements can greatly extend the range where one needs to keep a finite mass in calculations to obtain a correct result at even the O ( 1 ) level. Treating a light fermion as massive though, leads to a known but somewhat obscure paradox, a seeming leading-order sensitivity to an arbitrarily small mass. We show how a proper formulation in effective field theory not only resolves the physical conundrum but also answers the very practical question of when fermion masses are required. This has important implications for the development of shower Monte Carlo event generators above the weak scale. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2022

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

In this work, we present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ 100,000 electrons) on both many-core CPU and hybrid CPU-GPU computing architectures. This work involves improvements in the real-space formulation—via an improved treatment of the electrostatic interactions that substantially enhances the computational efficiency—as well high-performance computing aspects, including the GPU acceleration of all the key compute kernels in DFT-FE. We demonstrate the accuracy by comparing the ground-state energies, ionic forces and cell stresses on a wide-range of benchmark systems against those obtained from widely used DFT codes. Further, we demonstrate the numerical efficiency of our implementation, which yields ~ 20× CPU-GPU speed-up by using GPU acceleration on hybrid CPU-GPU nodes. Notably, owing to the parallel-scaling of the GPU implementation, we obtain wall-times of 80–140 seconds for full ground-state calculations, with stringent accuracy, on benchmark systems containing ~ 6, 000 – 15,000 electrons.

pseudopotential↗
DOE OSTI2025

Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

We present an efficient, asymptotically linear-scaling implementation of the canonically O(N 8 ) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO–CCSDT, uses the converged coupled-cluster amplitudes from a preceding DLPNO–CCSD(T) computation as a starting point for the solution of the CCSDT equations in the local natural orbital basis. To simplify the working equations, we t1-dress our two-electron integrals and Fock matrices, allowing our equations to take on the form of CCDT. With appropriate parameters, our method can recover more than 99.99% of the total canonical CCSDT correlation energy. In addition, we demonstrate that our method consistently yields sub-kJ mol –1 errors in relative energies when compared to canonical CCSDT, and, likewise, when computing the difference between CCSDT and CCSD(T). Finally, to highlight the low scaling of our algorithm, we present timings on linear alkanes (up to 30 carbons and 730 basis functions) and water clusters (up to 131 water molecules and 3144 basis functions).

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

Very massive tracers and higher derivative biases

Most of the upcoming cosmological information will come from analyzing the clustering of the Large Scale Structures (LSS) of the universe through LSS or CMB observations. It is therefore essential to be able to understand their behavior with exquisite precision. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a consistent framework to make predictions for LSS observables in the mildly non-linear regime. Herein we focus on biased tracers. We argue that in calculations at a given order in the dark matter perturbations, highly biased tracers will underperform because of their larger higher derivative biases. A natural prediction of the EFTofLSS is therefore that by simply adding higher derivative biases, highly massive tracers should perform comparably well. We implement this prediction for the halo-halo and the halo-matter power spectra at one loop, and the halo-halo-halo, halo-halo-matter, and halo-matter-matter bispectra at tree-level, and compare with simulations. We find good agreement with the prediction: at $z$ = 0, for all tracers, we are able to match the power spectra up to $k ≃$ 0.28$h$ Mpc -1 , as well as a small set of about 10 2 bispectra triangles up to $k ≃$ 0.17$h$ Mpc -1 . We also discuss the limitations of our study and some avenues to pursue to further establish these findings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

On the statistical theory of self-gravitating collisionless dark matter flow: High order kinematic and dynamic relations

Dark matter, if it exists, accounts for five times as much as ordinary baryonic matter. To better understand the self-gravitating collisionless dark matter flow on different scales, a statistical theory involving kinematic and dynamic relations must be developed for different types of flow, e.g., incompressible, constant divergence, and irrotational flow. This is mathematically challenging because of the intrinsic complexity of dark matter flow and the lack of a self-closed description of flow velocity. Here, this paper extends our previous work on second-order statistics Xu to kinematic relations of any order for any type of flow. Dynamic relations were also developed to relate statistical measures of different orders. The results were validated by N-body simulations. On large scales, we found that (i) third-order velocity correlations can be related to density correlation or pairwise velocity; (ii) the pth-order velocity correlations follow ∝ a (p+2)/2 for odd p and ∝ a p/2 for even p, where a is the scale factor; (iii) the overdensity δ is proportional to density correlation on the same scale, $\langle$δ$\rangle$∝$\langle$δδ'$\rangle$; (iv) velocity dispersion on a given scale r is proportional to the overdensity on the same scale. On small scales, (i) a self-closed velocity evolution is developed by decomposing the velocity into motion in haloes and motion of haloes; (ii) the evolution of vorticity and enstrophy are derived from the evolution of velocity; (iii) dynamic relations are derived to relate second- and third-order correlations; (iv) while the first moment of pairwise velocity follows $\langle$Δu L $\rangle$=-Har (H is the Hubble parameter), the third moment follows $\langle$(Δu L ) 3 $\rangle$ ∝ ε u ar that can be directly compared with simulations and observations, where ε u ≈ 10 -7 m 2 /s 3 is the constant rate for energy cascade; (v) the pth order velocity correlations follow ∝ a (3p-5)/4 for odd p and ∝ a 3p/4 for even p. Finally, the combined kinematic and dynamic relations lead to exponential and one-fourth power-law velocity correlations on large and small scales, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1996

Non-Linear Cosmological Power Spectra in Real and Redshift Space

We present an expression for the non-linear evolution of the cosmological power spectrum based on Lagrangian trajectories. This is simplified using the Zel'dovich approximation to trace particle displacements, assuming Gaussian initial conditions. The model is found to exhibit the transfer of power from large to small scales expected in self-gravitating fields. Some exact solutions are found for power-law initial spectra. We have extended this analysis into red-shift space and found a solution for the non-linear, anisotropic redshift-space power spectrum in the limit of plane-parallel redshift distortions. The quadrupole-to-monopole ratio is calculated for the case of power-law initial spectra. We find that the shape of this ratio depends on the shape of the initial spectrum, but when scaled to linear theory depends only weakly on the redshift-space distortion parameter, beta. The point of zero-crossing of the quadrupole, kappa(sub o), is found to obey a simple scaling relation and we calculate this scale in the Zel'dovich approximation. This model is found to be in good agreement with a series of N-body simulations on scales down to the zero-crossing of the quadrupole, although the wavenumber at zero-crossing is underestimated. These results are applied to the quadrupole-to-monopole ratio found in the merged QDOT plus 1.2-Jy-IRAS redshift survey. Using a likelihood technique we have estimated that the distortion parameter is constrained to be beta greater than 0.5 at the 95 percent level. Our results are fairly insensitive to the local primordial spectral slope, but the likelihood analysis suggests n = -2 un the translinear regime. The zero-crossing scale of the quadrupole is k(sub 0) = 0.5 +/- 0.1 h Mpc(exp -1) and from this we infer that the amplitude of clustering is sigma(sub 8) = 0.7 +/- 0.05. We suggest that the success of this model is due to non-linear redshift-space effects arising from infall on to caustic and is not dominated by virialized cluster cores. The latter should start to dominate on scales below the zero-crossing of the quadrupole, where our model breaks down.

Taylor, A. N.↗