Search NASA⌕ Search

SEARCH · Search NASA

Results for “Higher order calculations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

First measurement of symmetric cumulants of hexagonal flow harmonics in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Correlations between event-by-event fluctuations of anisotropic flow harmonics are measured in Pb-Pb collisions at a center-of-mass energy per nucleon pair of 5.02 TeV, as recorded by the ALICE detector at the LHC. This study presents correlations up to the hexagonal flow harmonic 𝑣 6 , which was measured for the first time. The magnitudes of these higher-order correlations are found to vary as a function of collision centrality and harmonic order. These measurements are compared to viscous hydrodynamic model calculations with EKRT initial conditions and to the iEBE-VISHNU model with T R ⁢ENTo initial conditions. The observed discrepancies between the data and the model calculations vary depending on the harmonic combinations. Due to the sensitivity of model parameters estimated with Bayesian analyses to these higher-order observables, the results presented in this work provide new and independent constraints on the initial conditions and transport properties in theoretical models used to describe the system created in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The solubility of La hydroxide and stability of La 3+ and La hydroxyl complexes at acidic to mildly acidic pH from 25 to 250 °C

The mobility of rare earth elements (REE) in natural hydrothermal systems can be assessed using geochemical modeling, which requires reliable thermodynamic data of relevant aqueous species. In this study, we evaluate the controls of pH and temperature on La speciation and the role of hydroxyl complexes in REE transport at hydrothermal conditions. Batch-type hydrothermal solubility experiments were conducted using synthetic La hydroxide powders equilibrated in perchloric acid-based aqueous solutions at temperatures between 150 and 250 °C and starting pH of 2 to 5. The La hydroxide solubility is retrograde with temperature and displays a strong pH dependence with a decrease in La concentrations from acidic to mildly acidic pH spanning between 3 and 5 orders of magnitude (e.g. log La molality of –2.5 to –7.2 at 250 °C). Thermodynamic optimizations using GEMSFITS allow to retrieve the standard partial molal Gibbs energies for the La 3+ aqua ion and the formation constants for the La hydroxyl species (i.e., LaOH 2+ , La(OH) 2 + , La(OH) 3 0 ) between 25 and 250 °C. A comparison between the experimentally derived thermodynamic properties with the calculated values from the Helgeson-Kirkham-Flowers equation of state parameters indicates an increased divergence with temperature. Discrepancies in standard partial molal Gibbs energies range between ~ 1 – 12 kJ/mol and result in a predicted La hydroxide solubility differing by up to 3 orders of magnitude at 250 °C. Speciation calculations indicate a higher stability of La 3+ and LaOH 2+ over the other La hydroxyl species in the studied pH range of 3.4 to 6. Here, the optimized thermodynamic properties for La aqueous species have important implications for modeling the solubility of REE minerals such as monazite and the mobility of REE in hydrothermal systems.

58 GEOSCIENCES↗
DOE OSTI2025

Progress in modeling hydrogen assisted ammonia oxidation with new experiments and a further reconciliation of the NH 3 + OH rate constant

Hydrogen-assisted oxidation of ammonia in a premixed, laminar flow tubular reactor under reducing conditions was investigated experimentally and through chemical kinetic modeling. Due to its impact on the competition for OH among ammonia and hydrogen, the rate constant for NH 3 + OH (R1) was determined through state-of-the-art theoretical kinetics calculations, employing composite energies that include the effects of higher order electronic excitations on the electronic energies along the variational reaction path and treating the limitations in the kinetics posed by the passage through a hydrogen-bonded complex. The resulting rate constant was in close agreement with the recent experimental value from Zaczek et al. (2025), settling a long-term dispute about the high-temperature value of k 1 and confirming within 20% the value previously used in modeling. The chemical kinetic model, with no other changes, captured well measured concentrations of NH 3 , H 2 , NO, and N 2 O from flow reactor oxidation of NH 3 /H 2 at slightly reducing conditions over a range of temperature (900-1350 K) and NH 3 /H 2 ratios (0.5-2.0). Comparison of the present results with reported data from a non-premixed setup indicates that for laminar flow tubular reactors, the reactor configuration may have implications for the observed H 2 consumption due to the possibility of preferential oxidation during mixing.

Ab initio theory↗
DOE OSTI2026

The Complexation Properties of Self-Defensive Microgel-Modified Antimicrobial Surfaces

The complexation of cationic antimicrobials with polyanionic microgels on a biomaterial surface can render that surface self-defensive against bacteria by killing those bacteria which physically contact the antimicrobial-loaded microgels. This killing has been attributed to the contact-driven transfer of antimicrobial from a microgel to a challenging bacterium, though much remains unknown about this process. Here, in this study, we use a combination of experiments and computational modeling to identify key aspects of the complexation phenomena which influence the self-defensive properties. We synthesize poly(acrylic acid) (PAA) microgels (∼2–5 μm diameter) via membrane emulsification and electrostatically deposit them onto polycaprolactone (PCL) coupons or onto glass to form a discontinuous submonolayer. Subsequent microgel loading with colistin or with Sub5 antimicrobial peptide (AMP) causes microgel deswelling. Under physiological conditions Sub5 remains stably sequestered whereas colistin is quickly released. Coarse-grained molecular dynamics (CGMD) simulations confirm stronger Sub5/PAA complexation. CGMD calculations also indicate that Sub5 forms dimers and higher-order structures, a prediction confirmed experimentally by Small-Angle X-ray Scattering (SAXS). Supramolecular structure entropically enhances the complexation strength because of enhanced counterion release per complexation event, and this finding can help identify other antimicrobials well suited for such a nonelutive yet self-defensive strategy. CGMD simulations also show that Sub5 has a higher complexation strength with the Staphylococcus aureus membrane than it does with PAA, confirming that there is a thermodynamic driving force for antimicrobial transfer. Such self-defensive surfaces significantly reduce S. aureus colonization (over 90% reduction relative to unmodified controls) in an in vitro hematogenous contamination model and remain cyto-compatible as evidenced by mesenchymal stem cell spreading and proliferation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Hamiltonian for the surface charge density on a ring torus and radiative decay of plasmons

Photon scattering and the ensuing excitation of surface plasmons in single rings, single composite rings, and many-ring systems was recently shown to provide dispersion and field distributions [K. V. Garapati et al., J. Phys. Commun. 2, 015031 (2018)] of potential for specific applications in particle and molecular trapping [R. Alaee et al., Appl. Phys. Lett. 109, 141102 (2016); M. Salhi et al., Phys. Rev. A 92, 033416 (2015)], in addition to metamaterials and sensing. Furthermore, following photon or electron interactions with metallic nanorings, both radiative and nonradiative decay channels are important in the consideration of the nanoparticle as a photon or phonon source, and in related applications. In this work, we quantize the electronic normal modes of the ring torus and obtain the radiative decay of plasmons. Due to a geometry-related complexity, we employ a perturbation approach to obtain analytical expressions for the radiative decay channel for a vacuum bounded single solid nanoring. In quantizing the fields, the frequency spectrum of the charge density normal modes of the nanoring is obtained and shown to agree with the exact quasistatic plasmon dispersion relations. Higher-order corrections beyond the presented zero- and first-order calculations may be obtained following the presented results. The results are of potential interest in quantum sensing such as entangling photons and plasmons, or plasmons and trapped molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonperturbative phonon scatterings and the two-channel thermal transport in Tl 3 VSe 4

We review the role of nonperturbative phonon scattering in strongly anharmonic materials having ultralow lattice thermal conductivity with unusual temperature dependence. We take Tl 3 VSe 4 as an example and investigate its lattice dynamics using perturbation theory (PT) up to the fourth order and molecular dynamics (MD) with a machine-learning potential. We find distinct differences of phonon linewidth between PT and MD in the whole Brillouin zone. The comparison between the theoretical phonon linewidths and experiments suggests that PT severely underestimates the phonon scatterings, even when the fourth-order anharmonicity is included. Moreover, we extend our calculations to higher temperatures and evaluate the two-channel thermal conductivity based on the unified theory developed by Simoncelli et al. [Nat. Phys. 15, 809 (2019)]. We find a crucial coherence contribution to the total thermal conductivity at high temperatures. Our results pave the path for future studies of phonon properties and lattice thermal conductivities of strongly anharmonic crystals beyond the conventional PT realm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1974

Improved solution for potential flow about arbitrary axisymmetric bodies by the use of a higher-order surface source method. Part 1. Theory and results

The surface-source method of calculating potential flow is improved by refining the underlying numerical analysis. The analysis uses parabolic elements and linearly-varying source density. The result is a large increase in computing speed and accuracy. The theory is described, and the effectiveness of the modification is illustrated.

Hess, J. L.↗
NASA NTRS1975

Search for extreme ultraviolet radiation from selected stars

Results are reported for a search for EUV radiation between 140 and 430 A from selected objects which was conducted with a rocket-borne EUV filter photometer. The candidate objects included the bright planetary nebula NGC 2392 and the stars gamma Gem, alpha CMa, omicron-prime CMa, and gamma-2 Vel. Upper limits (2-sigma level) to the flux near 200 A are determined for the five objects, and estimates of the expected 200-A helium-continuum flux are derived for two of the stars on the basis of the hot-corona model. It is found that the calculated upper limits are at least two orders of magnitude higher than plausible flux estimates based on the hot-corona model. However, it is noted that uncertainties in the flux estimates are great enough to make the upper limits useful.

Riegler, G. R.↗
NASA NTRS1983

Higher-order derivative correlations and the alignment of small-scale structures in isotropic numerical turbulence

In a three dimensional simulation higher order derivative correlations, including skewness and flatness factors, are calculated for velocity and passive scalar fields and are compared with structures in the flow. The equations are forced to maintain steady state turbulence and collect statistics. It is found that the scalar derivative flatness increases much faster with Reynolds number than the velocity derivative flatness, and the velocity and mixed derivative skewness do not increase with Reynolds number. Separate exponents are found for the various fourth order velocity derivative correlations, with the vorticity flatness exponent the largest. Three dimensional graphics show strong alignment between the vorticity, rate of strain, and scalar-gradient fields. The vorticity is concentrated in tubes with the scalar gradient and the largest principal rate of strain aligned perpendicular to the tubes. Velocity spectra, in Kolmogorov variables, collapse to a single curve and a short minus 5/3 spectral regime is observed.

Kerr, R. A.↗
NASA NTRS1990

Using a microgravity environment to probe wave turbulence

The experimental key to observing stochasticity or turbulence in a distribution of interacting propagating waves is the achievement of high amplitude and the use of a medium with a large coefficient of nonlinearity. The research indicates that capillary waves are the best means of observing this phenomenon; however, gravitational modifications of the capillary wave dispersion law greatly reduce the large coefficient of nonlinearity. Thus, a search for wave turbulence in a large drop of fluid that is positioned in a microgravity experiment was conducted. Capillary waves that run around the surface of the drop are excited, and their power spectrum and higher order correlations are analyzed for wave turbulence. The theoretical calculations indicate that modulations of the power spectrum should propagate as second sound waves. These issues have consequences for signal processing and plasma confinement.

Putterman, S.↗
DOE OSTI2020

Mixed higher-order anisotropic flow and nonlinear response coefficients of charged particles in $\mathrm {PbPb}$ collisions at $\sqrt{\smash [b]{s_{_{\mathrm {NN}}}}} = 2.76$ and 5.02$\,\text {TeV}$

Anisotropies in the initial energy density distribution of the quark-gluon plasma created in high energy heavy ion collisions lead to anisotropies in the azimuthal distributions of the final-state particles known as collective anisotropic flow. Fourier harmonic decomposition is used to quantify these anisotropies. The higher-order harmonics can be induced by the same order anisotropies (linear response) or by the combined influence of several lower order anisotropies (nonlinear response) in the initial state. The mixed higher-order anisotropic flow and nonlinear response coefficients of charged particles are measured as functions of transverse momentum and centrality in $\mathrm {PbPb}$ collisions at nucleon-nucleon center-of-mass energies $\sqrt{\smash [b]{s_{_{\mathrm {NN}}}}} = 2.76$ and 5.02$\,\text {TeV}$ with the CMS detector. The results are compared with viscous hydrodynamic calculations using several different initial conditions, as well as microscopic transport model calculations. None of the models provides a simultaneous description of the mixed higher-order flow harmonics and nonlinear response coefficients.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Higher-order topology induced by structural buckling

Abstract Higher-order topological insulator (HOTI) states, such as two-dimension (2D) HOTI featured with topologically protected corner modes at the intersection of two gapped crystalline boundaries, have attracted much recent interest. However, the physical mechanism underlying the formation of HOTI states is not fully understood, which has hindered our fundamental understanding and discovery of HOTI materials. Here we propose a mechanistic approach to induce higher-order topological phases via structural buckling of 2D topological crystalline insulators (TCIs). While in-plane mirror symmetry is broken by structural buckling, which destroys the TCI state, the combination of mirror and rotation symmetry is preserved in the buckled system, which gives rise to the HOTI state. We demonstrate that this approach is generally applicable to various 2D lattices with different symmetries and buckling patterns, opening a horizon of possible materials to realize 2D HOTIs. The HOTIs so generated are also shown to be robust against buckling height fluctuation and in-plane displacement. A concrete example is given for the buckled $\beta $-Sb monolayer from first-principles calculations. Our finding not only enriches our fundamental understanding of higher-order topology, but also opens a new route to discovering HOTI materials.

42 ENGINEERING↗
NASA NTRS1980

A symmetric modal formulation of fluid-structure interaction, including a static approximation to higher order fluid modes

A method of fluid-structure coupling which provides symmetrical matrix equations of standard form solved by existing finite element computer programs is presented. The method postulates that the uncoupled vibration modes of the fluid or the structure be calculated before the coupled analysis. A numerical solution of vibration modes in an axisymmetric container demonstrated that a static approximation to higher order fluid modes can improve the accuracy of dynamic response computations using modal methods.

Macneal, R. H.↗
DOE OSTI2023

Interplay between magnetism and band topology in the kagome magnets R Mn 6 Sn 6

Kagome-lattice magnets R Mn 6 Sn 6 recently emerged as a new platform to exploit the interplay between magnetism and topological electronic states. Some of the most exciting features of this family are the dramatic dependence of the easy magnetization direction on the rare-earth specie, despite other magnetic and electronic properties being essentially unchanged, and the kagome geometry of the Mn planes that in principle can generate flat bands and Dirac points; gapping of the Dirac points by spin-orbit coupling has been suggested recently to be responsible for the observed anomalous Hall response in the member TbMn 6 Sn 6 . In this paper, we address both issues with ab initio calculations. We have discovered the significant role played by higher-order crystal-field parameters and rare-earth magnetic anisotropy constants in these systems. Further, we demonstrate that the microscopic origin of rare-earth magnetic anisotropy can also be quantified and understood at various levels: ab initio, phenomenological, and analytical. In particular, using a simple and physically transparent analytical model based on perturbation theory, we are able to explain, with full quantitative agreement, the evolution of rare-earth magnetic anisotropy across the series. We analyze in detail the topological properties of Mn-dominated bands and demonstrate how they emerge from the multiorbital planar kagome model. We further show that, despite this fact, most of the topological features at the Brillouin zone corner K are strongly 3D and therefore cannot explain the observed quasi-2D anomalous Hall effect, while the most pronounced quasi-2D dispersion are too far removed from the Fermi level. By employing self-consistent calculations with ab initio many-body approaches, we demonstrate that the exchange-correlation effects beyond the density functional theory for itinerant Mn- d electrons do not significantly alter the obtained electronic and magnetic structure. Therefore, we conclude that, contrary to previous claims, the most pronounced 2D kagome-derived topological band features bear little relevance to transport in RMn 6 Sn 6 , albeit they may possibly be brought to focus by electron or hole doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1978

Application of higher-order numerical methods to the boundary-layer equations

A fourth-order method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method is the natural extension of the second-order Keller Box Scheme to fourth order and is demonstrated with application to the incompressible, laminar and turbulent boundary-layer equations for both attached and separated flows. The efficiency of the present method is compared with other higher-order methods; namely, the Keller Box Scheme with Richardson extrapolation, the method of deferred corrections, the three-point spline methods, and a modified finite-element method. For equivalent accuracy, numerical results show the present method to be more efficient than the other higher-order methods for both laminar and turbulent flows.

Wornom, S. F.↗
NASA NTRS2012

Apparatus, Method and Program Storage Device for Determining High-Energy Neutron/Ion Transport to a Target of Interest

An apparatus, method and program storage device for determining high-energy neutron/ion transport to a target of interest. Boundaries are defined for calculation of a high-energy neutron/ion transport to a target of interest; the high-energy neutron/ion transport to the target of interest is calculated using numerical procedures selected to reduce local truncation error by including higher order terms and to allow absolute control of propagated error by ensuring truncation error is third order in step size, and using scaling procedures for flux coupling terms modified to improve computed results by adding a scaling factor to terms describing production of j-particles from collisions of k-particles; and the calculated high-energy neutron/ion transport is provided to modeling modules to control an effective radiation dose at the target of interest.

Wilson, John W.↗
DOE OSTI2021

Stochastic Inflation at NNLO

Stochastic Inflation is an important framework for understanding the physics of de Sitter space and the phenomenology of inflation. In the leading approximation, this approach results in a Fokker-Planck equation that calculates the probability distribution for a light scalar field as a function of time. Despite its successes, the quantum field theoretic origins and the range of validity for this equation have remained elusive, and establishing a formalism to systematically incorporate higher order effects has been an area of active study. In this paper, we calculate the next-to-next-to-leading order (NNLO) corrections to Stochastic Inflation using Soft de Sitter Effective Theory (SdSET). In this effective description, Stochastic Inflation manifests as the renormalization group evolution of composite operators. The leading impact of non-Gaussian quantum fluctuations appears at NNLO, which is presented here for the first time; we derive the coefficient of this term from a two-loop anomalous dimension calculation within SdSET. We solve the resulting equation to determine the NNLO equilibrium distribution and the low-lying relaxation eigenvalues. In the process, we must match the UV theory onto SdSET at one-loop order, which provides a non-trivial confirmation that the separation into Wilson-coefficient corrections and contributions to initial conditions persists beyond tree level. Furthermore, these results illustrate how the naive factorization of time and momentum integrals in SdSET no longer holds in the presence of logarithmic divergences. It is these effects that ultimately give rise to the renormalization group flow that yields Stochastic Inflation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1978

Critical study of higher order numerical methods for solving the boundary-layer equations

A fourth order box method is presented for calculating numerical solutions to parabolic, partial differential equations in two variables or ordinary differential equations. The method, which is the natural extension of the second order box scheme to fourth order, was demonstrated with application to the incompressible, laminar and turbulent, boundary layer equations. The efficiency of the present method is compared with two point and three point higher order methods, namely, the Keller box scheme with Richardson extrapolation, the method of deferred corrections, a three point spline method, and a modified finite element method. For equivalent accuracy, numerical results show the present method to be more efficient than higher order methods for both laminar and turbulent flows.

Wornom, S. F.↗