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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Experimental and theoretical studies of the doubly substituted methyl-ethyl Criegee intermediate: Infrared action spectroscopy and unimolecular decay to OH radical products

In this work the infrared (IR) action spectrum of the doubly substituted methyl-ethyl Criegee intermediate (MECI) is observed in the CH stretch overtone region with detection of OH products. The MECI exhibits four conformers, all of which undergo unimolecular decay via a 1,4 H-atom transfer mechanism, followed by the rapid release of OH products. Conformers with different orientations of the carbonyl oxide group with respect to the methyl and ethyl substituents (i.e., anti and syn ) decay via distinct transition state barriers (16.1 kcal mol –1 and 15.4 kcal mol –1 , respectively). The observed IR action spectrum is in good agreement with the predicted anharmonic IR absorption spectrum, but exhibits significant congestion, which is attributed to couplings between spectroscopic bright states and nearby dark states. Energy-dependent OH appearance rates are measured upon IR excitation of the strongest features in the IR action spectrum and are found to be on the order of 10 6 –10 7 s –1 . The experimental rates are in good agreement with computed Rice–Ramsperger–Kassel–Marcus rates for the unimolecular decay of MECI at these energies, which incorporate quantum mechanical tunneling and sophisticated hindered rotor treatments, as well as high-level theoretical calculations of the TS barrier heights, rovibrational properties, and torsional barriers associated with the MECI conformers. Master equation modeling is used to predict thermal rates for the unimolecular decay of anti - and syn -MECI of 473 s –1 and 660 s –1 , respectively. Comparison with other previously studied Criegee intermediate systems provides insights into substituent effects on unimolecular decay under both energy-dependent and thermal conditions.

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

Ti-6Al-4V to over 1.2 TPa: Shock Hugoniot experiments, ab initio calculations, and a broad-range multiphase equation of state

Titanium alloys are used in a large array of applications. In this work we focus our attention on the most used alloy, Ti-6Al-4V (Ti64), which has excellent mechanical and biocompatibility properties with applications in aerospace, defense, biomedical, and other fields. Here we present high-fidelity experimental shock compression data measured on Sandia’s Z machine. We extend the principal shock Hugoniot for Ti64 to more than threefold compression, up to over 1.2 TPa. We use the data to validate our ab initio molecular dynamics simulations and to develop a highly reliable, multiphase equation of state (EOS) for Ti64, spanning a broad range of temperature and pressures. The first-principles simulations show very good agreement with Z data and with previous three-stage gas gun data from Sandia’s STAR facility. The resulting principal Hugoniot and the broad-range EOS and phase diagram up to 10 TPa and 10 5 K are suitable for use in shock experiments and in hydrodynamic simulations. The high-precision experimental results and high-fidelity simulations demonstrate that the Hugoniot of the Ti64 alloy is stiffer than that of pure Ti and reveal that Ti64 melts on the Hugoniot at a significantly lower pressure and temperature than previously modeled.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

This computational study investigates the effects of energy gradients on charge hopping dynamics along a one-dimensional chain of discrete sites coupled to quantum bath, which is modeled at the level of Pauli master equation (PME). This study also assesses the performance of different approximations for the hopping rates. Three different methods for solving the PME, a fourth order Runge–Kutta method, numerical diagonalization of the rate matrix followed by analytic propagation, and kinetic Monte Carlo simulation method, are tested and confirmed to produce virtually identical values of time dependent mean square displacement, diffusion constant, and mobility. Five different rate expressions, exact numerical evaluation of Fermi’s Golden Rule (FGR) rate, stationary phase interpolation (SPI) approximation, semiclassical approximation, classical Marcus rate, and Miller–Abrahams rate, are tested to help understand the effects of approximations in representing quantum environments in the presence of energy gradients. The results based on direct numerical evaluation of FGR rate exhibit transition from diffusive to non-diffusive behavior with the increase in the gradient and show that the charge transport in the quantum bath is more sensitive to the magnitude of the gradient and the disorder than in the classical bath. Among all the four approximations for the hopping rates, the SPI approximation is confirmed to work best overall. A comparison of two different methods to calculate the mobility identifies drift motion of the population distribution as the major source of non-diffusive behavior and provides more reliable information on the contribution of quantum bath.

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

Results of an interlaboratory study on the working curve in vat photopolymerization

The working curve informs resin properties and print parameters for stereolithography, digital light processing, and other photopolymer additive manufacturing (PAM) technologies. First demonstrated in 1992, the working curve measurement of cure depth vs radiant exposure of light is now a foundational measurement in the field of PAM. Despite its widespread use in industry and academia, there is no formal method or procedure for performing the working curve measurement, raising questions about the utility of reported working curve parameters. Here, an interlaboratory study (ILS) is described in which 24 individual laboratories performed a working curve measurement on an aliquot from a single batch of PAM resin. The ILS reveals that there is enormous scatter in the working curve data and the key fit parameters derived from it. Further, the measured depth of light penetration D p varied by as much as 7x between participants, while the critical radiant exposure for gelation E c varied by as much as 70x. This significant scatter is attributed to a lack of common procedure, variation in light engines, epistemic uncertainties from the Jacobs equation, and the use of measurement tools with insufficient precision. The ILS findings highlight an urgent need for procedural standardization and better hardware characterization in this rapidly growing field.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Analysis of bilinear noise models in circuits and devices

There are a number of applications in which linear noise models are inappropriate. In the paper, the use of bilinear noise models in circuits and devices is considered. Several physical problems are studied in this framework. These include circuits involving varying parameters (such as variable resistance circuits constructed using field-effect transistors), the effect of switching jitter on sampled data system performance and communication systems involving voltage-controlled oscillators and phase-lock loops. In addition, several types of analytical techniques for stochastic bilinear systems are considered. Specifically, the moment equations of Brockett for bilinear systems driven by white noise are discussed, and closed-form expressions for certain bilinear systems (those that evolve an Abelian or solvable Lie groups) driven by white or colored noise are derived. In addition, an approximate statistical technique involving the use of harmonic expansions is described.

Willsky, A. S.↗
DOE OSTI2024

Landau singularities of the 7-point ziggurat. Part II

We solve the Landau equations to find the singularities of nine three-loop 7-point graphs that arise as relaxations of the graph studied in [22]. Along the way we establish that Y – Δ equivalence fails for certain branches of solutions to the Landau equations. We find two graphs with singularities outside the heptagon symbol alphabet; in particular they are not cluster variables of Gr(4, 7). We compare maximal residues of scalar graphs exhibiting these singularities to those in $\mathcal{N}$ = 4 super-Yang-Mills theory in order to probe their cancellation from its amplitudes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1979

Stellar convection 2: A multi-mode numerical solution for convection in spheres

The convective flow of a self gravitating sphere of Boussinesq fluid for small Reynolds and Peclet numbers is numerically determined. The decomposition of the equations of motion into modes is reviewed and a relaxation method is developed and presented to compute the solutions to these equations. The stable equilibrium flow for a Rayleigh number of 10 to the 4th power and a Prandtl number of 10 is determined. The 2 and 3 dimensional spectra of the kinetic and thermal energies and the convective flux as a function of wavelengths are calculated in terms of modes. The anisotropy of the flow as a function of wavelength is defined.

Marcus, P. S.↗
DOE OSTI2020

Symbol alphabets from plabic graphs

Symbol alphabets of n-particle amplitudes in N = 4 super-Yang-Mills theory are known to contain certain cluster variables of Gr(4, n) as well as certain algebraic functions of cluster variables. In this paper we suggest an algorithm for computing these symbol alphabets from plabic graphs by solving matrix equations of the form C ∙ Z = 0 to associate functions on Gr(m, n) to parameterizations of certain cells of Gr(k, n) indexed by plabic graphs. For m = 4 and n = 8 we show that this association precisely reproduces the 18 algebraic symbol letters of the two-loop NMHV eight-particle amplitude from four plabic graphs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Finite element solutions of free surface flows

A procedure is presented for using NASTRAN to determine the flow field about arbitrarily shaped bodies in the presence of a free surface. The fundamental unknown of the problem is the velocity potential which must satisfy Laplace's equation in the fluid region. Boundary conditions on the free surface may involve second order derivatives in space and time. In cases involving infinite domains either a tractable radiation condition is applied at a truncated boundary or a series expansion is used and matched to the local finite elements. Solutions are presented for harmonic, transient, and steady state problems and compared to either exact solutions or other numerical solutions.

Zarda, P. R.↗
DOE OSTI2021

The BEST framework for the search for the QCD critical point and the chiral magnetic effect

The Beam Energy Scan Theory (BEST) Collaboration was formed with the goal of providing a theoretical framework for analyzing data from the Beam Energy Scan (BES) program at the relativistic heavy ion collider (RHIC) at Brookhaven National Laboratory. The physics goal of the BES program is the search for a conjectured QCD critical point as well as for manifestations of the chiral magnetic effect. We describe progress that has been made over the previous five years. This includes studies of the equation of state and equilibrium susceptibilities, the development of suitable initial state models, progress in constructing a hydrodynamic framework that includes fluctuations and anomalous transport effects, as well as the development of freezeout prescriptions and hadronic transport models. Lastly, we address the challenge of integrating these components into a complete analysis framework. This document describes the collective effort of the BEST Collaboration and its collaborators around the world.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Proton and Λ flow and the equation of state at high density

Results on proton and Λ flow, calculated with the UrQMD model that incorporates different realistic density dependent equations of state, are presented. It is shown that the proton and hyperon flow shows sensitivity to the equation of state and especially to the appearance of a phase transition at densities below 4n0. Even though qualitatively hyperons and protons exhibit the same beam energy dependence of the flow, the quantitative results are different. In this context it is suggested that the hyperon measurements can be used to study the density dependence of the hyperon interaction in high density QCD matter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

The high-density equation of state in heavy-ion collisions: constraints from proton flow

Abstract A set of different equations of state is implemented in the molecular dynamics part of a non-equilibrium transport simulation (UrQMD) of heavy-ion collisions. It is shown how different flow observables are affected by the density dependence of the equation of state. In particular, the effects of a phase transition at high density are explored, including an expected reduction in mean $$m_T$$ m T . We also show that an increase in $$v_2$$ v 2 is characteristic for a strong softening of the equation of state. The phase transitions with a low coexistence density, $$n_{\text {CE}}<4 n_0$$ n CE < 4 n 0 , show a distinct minimum in the slope of the directed flow as a function of the beam energy, which would be a clear experimental signal. By comparing our results with experimental data, we can exclude any strong phase transition at densities below $$4n_0$$ 4 n 0 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Cluster bootstrap for cosmological correlators

We show that cosmological wavefunction coefficients associated with n-site chain and loop graphs for a cubic scalar theory in de Sitter spacetime have symbol alphabets given by subsets of A 2n−2 and B 2n−1 cluster variables, respectively, and satisfy the associated cluster adjacency properties. The key step in proving this is identifying a precise connection between graph “tubings” that appear in the kinematic flow equation and polygon “triangulations” that encode the combinatorics of cluster compatibility. Our results imply that cosmological wavefunction coefficients in a general power-law FRW cosmology satisfy cluster adjacency to all orders in the ϵ expansion around the de Sitter limit. We use this information as bootstrap input to show that de Sitter symbols for n ≤ 4 are uniquely determined by simple physical constraints.

differential and algebraic geometry↗
DOE OSTI2024

Near-global summer circulation response to the spring surface temperature anomaly in Tibetan Plateau –– the GEWEX/LS4P first phase experiment

Subseasonal to seasonal (S2S) prediction of droughts and floods is one of the major challenges of weather and climate prediction. Recent studies suggest that the springtime land surface temperature/subsurface temperature (LST/SUBT) over the Tibetan Plateau (TP) can be a new source of S2S predictability. The project “Impact of Initialized Land Surface Temperature and Snowpack on Subseasonal to Seasonal Prediction (LS4P)” was initiated to study the impact of springtime LST/SUBT anomalies over high mountain areas on summertime precipitation predictions. The present work explores the simulated global scale response of the atmospheric circulation to the springtime TP land surface cooling by 16 current state-of-the-art Earth System Models (ESMs) participating in the LS4P Phase I (LS4P-I) experiment. The LS4P-I results show, for the first time, that springtime TP surface anomalies can modulate a persistent quasi-barotropic Tibetan Plateau-Rocky Mountain Circumglobal (TRC) wave train from the TP via the northeast Asia and Bering Strait to the western part of the North America, along with the springtime westerly jet from TP across the whole North Pacific basin. The TRC wave train modulated by the TP thermal anomaly play a critical role on the early summer surface air temperature and precipitation anomalies in the regions along the wave train, especially over the northwest North America and the southern Great Plains. The participant models that fail in capturing the TRC wave train greatly under-predict climate anomalies in reference to observations and the successful models. These results suggest that the TP LST/SUBT anomaly via the TRC wave train is the first order source of the S2S variability in the regions mentioned. Furthermore, the TP surface temperature anomaly can influence the Southern Hemispheric circulation by generating cross-equator wave trains. However, the simulated propagation pathways from the TP into the Southern Hemisphere show large inter-model differences. More dynamical understanding of the TRC wave train as well as its cross-equator propagation into the Southern Hemisphere will be explored in the newly launched LS4P phase II experiment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Enhanced dilepton emission from a phase transition in dense matter

It is demonstrated that the presence of a phase transition in heavy-ion collisions, at beam energies that probe dense quantum chromodynamics (QCD) matter, leads to a significant enhancement of the dilepton yield at low invariant mass and requires the embedding of low beam energies per produced pion due to the extended emission time. In addition, the temperature of low-mass dileptons shows a modest decrease due to the mixed phase. The emission of dileptons in the SIS18–SIS100 beam energy range is studied by augmenting the ultra-relativistic quantum molecular dynamics (UrQMD) transport model with a realistic density-dependent equation of state, as well as two different phase transitions. This is achieved by extending the molecular dynamics interaction part of the UrQMD model to a density-dependent interaction potential with a high-density minimum, leading to a phase transition and metastable coexisting high-density states. Together with a high-precision measurement, these simulations will be able to constrain the existence of a phase transition in QCD up to densities of several times nuclear saturation density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1979

Effects of truncation in modal representations of thermal convection

The Galerkin (including single-mode and Lorenz) equations were examined for convection in a sphere to determine which physical processes are neglected when the equations of motion are truncated too severely. The conclusions were tested by calculating solutions to the equations of motion for different values of the Rayleigh number and for different values of the limit of the horizontal spatial resolution. It was shown that the transitions from steady state to periodic, then to aperiodic convection depend not only on the Rayleigh number but also very strongly on the horizontal resolution. One of the effects of truncation is to enhance the high wavenumber end of the kinetic energy and thermal variance spectra. The numerical examples indicate that as long as the kinetic energy spectrum decreases with wavenumber, a truncation gives a qualitatively correct solution.

Marcus, P. S.↗
DOE OSTI2026

Systematics of the chemical freeze-out line in the high baryon density regime explored at SIS100

The systematic uncertainties of chemical freeze-out fits at SIS100 energies (Au+Au reactions at $\sqrt{s_{NN}}$ = 3 – 5 GeV) are studied using UrQMD simulations. Although hadron production in UrQMD does not occur on a sharp chemical freeze-out hyper-surface, the extracted fit quality is shown to be very good. The extracted chemical parameters depend on the selected hadron species as well as the underlying equation of state (EoS) of the matter. Including light nuclei and anti-protons in the fit increases the expected freeze-out temperature, while a stiffer EoS increases the obtained chemical potential. Similarly, the baryon densities extracted by the thermal fits depend on the choice of hadrons as well as the underlying equation of state. These results are important for the upcoming CBM@FAIR physics program and highlight that a degree of caution is advised when one relates the chemical freeze-out curve to features on the QCD phase diagram like the critical endpoint or a possible phase transition.

Hofmann, Emma Lilith [GSI Helmholtzzentrum für Sch↗