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NASA NTRS1993

Models of the Cartwheel ring galaxy: Spokes and starbursts

Recent observations of this famous ring galaxy, including optical and near-infrared CCD surface photometry, and VLA radio continuum and 21 cm line mapping (Higdon 1992b, in prep.), have inspired a renewed modeling effort. Toomre's (1978, in The Large-scale Structure of the Universe, eds. Longair and Einasto) series of restricted three-body simulations demonstrated how the multiple rings could be produced in a nearly head-on galaxy collision. New models with a halo-dominated potential based on the 21 cm rotation curve are able to reproduce such details as the spacing between rings, ring widths, offset of the nucleus, and several kinematical features, thus providing strong support for the collisional theory. The new observations have shown there are little or no old stars in Cartwheel; it may consist almost entirely of gas and stars produced as a result of compression in the ring wave. To model this process Smooth Particle Hydrodynamics (SPH) simulations of the Cartwheel disk have been performed. Fixed gravitational potentials were used to represent the Cartwheel and a roughly 30 percent mass collision partner. The interaction dynamics was treated as in the usual restricted three-body approximation, and the effects of local self-gravity between disk particles were calculated. We are particularly interested in testing the theory that enhanced star formation in waves is the result of gravitational instability in the compressed region (see e.g. Kennicutt 1989, ApJ 344, 685). The gas surface density in a number of simulations was initialized to a value slightly below the threshold for local gravitational instability throughout most of the disk. The first ring wave produces relatively modest compressions (a factor of order a few), triggering instability in a narrow range of wavelengths. Self-gravity in the disk is calculated over a comparable range of scales. Simulations were run with isothermal, adiabatic, and adiabatic with radiative cooling characterized by a relatively short timescale. The isothermal approximation is good except in the vicinity of the strong second (inner) ring, and several snapshots from one case are shown in the figure below. Flocculent spiral segments are present before the collision, and these are compressed into dense knots in the ring wave. These knots are likely to be sites of vigorous star formation. In the strong rarefaction behind the outer ring most of the knots are radially stretched and sheared, giving rise to spoke-like features. A few dense knots are evidently very tightly bound, because they retain their coherence and are stretched relatively little through the rarefaction. This is in accord with evidence for continuing star formation in some spokes (Marcum, Appleton and Higdon 1992). The number and spacing of spokes is a direct function of the scale of the gravitational instability in the disk. Thus, the gravitational instability theory, together with the hypothesis that massive stars are only formed in dense knots of gas, can account for most of the distinct morphology of the Cartwheel.

Struck-Marcell, Curtis↗

NASA NTRS2004

Approximate Solution for Choked Flow in Gas Seal Pads

Previous analyses of high pressure seals have considered adiabatic flow with friction but neglected effects of seal rotation. Most of this work analyzed a one-dimensional flow field. This works well to calculate stiffness and leakage of full circular seals, either face seals or annular ring seals. However, it cannot provide accurate results for a rectangular seal pad with its strongly two-dimensional flow field and its reliance on hydrodynamic forces to maintain a full fluid film. On the other hand, solutions of Reynolds lubrication equation have been obtained for the two-dimensional flow in a seal pad. But these solutions do not account for choking which occurs at high seal pressure ratios, nor do they consider the pressure loss that occurs in the entrance region of the flow field. The aim of the present work is to build on the Reynolds equation solution by use of an approximate choked flow analysis. This will account for the pressure losses in the flow entrance region, ensure that fluid velocities remain subsonic, and enable fluid inertial effects within the pad film to be accounted for. Results show that, in general, fluid inertia acts to decrease pad film load capacity and leakage, and increase film stiffness.

Fleming, David P.↗

DOE OSTI2019

tert -Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies

Alkylperoxy radicals (RO 2 ˙) are key intermediates in combustion and atmospheric oxidation processes. As such, reliable detection and monitoring of these radicals can provide a wealth of information about the underlying chemistry. The tert-butyl peroxy radical is the archetypal tertiary peroxy radical, yet its vibrational spectroscopy is largely unexplored. To aid in future experimental investigations, we have performed high-level theoretical studies of the fundamental vibrational frequencies of the ground- and first excited states. A conformer search on both electronic surfaces reveals single minimum-energy structures. We predict an Ã 2 A' ← X 2 A" adiabatic excitation energy of 7738 cm -1 via focal point analysis, approximating the CCSDT(Q)/CBS level of theory. This excitation energy agrees to within 17 cm -1 of the most accurate experimental measurement. We compute CCSD(T) fundamental vibrational frequencies via second-order vibrational perturbation theory (VPT2), using a hybrid force field in which the quadratic (cubic/quartic) force constants are evaluated with the ANO1 (ANO0) basis set. Anharmonic resonance polyads are treated with the VPT2 + K effective Hamiltonian approach. Among the predicted fundamental frequencies, the ground state O–O stretch, excited state O–O stretch, and excited state C–O–O bend fundamentals are predicted at 1138, 959, and 490 cm -1 , respectively. Basis set sensitivity is found to be particularly great for the O–O stretches, similar to what has already been noted in smaller, unbranched peroxy radicals. Exempting these O–O stretches, agreement with the available experimental fundamentals is generally good (±10 cm -1 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1977

Adiabatic evolution of trapped particle pitch angle distributions during a storm main phase

Equatorial pitch angle distributions of over 200-keV ions obtained near L = 4 by Explorer 45 during a storm main phase show the development of marked minima at 90 deg pitch angle in direct association with a greater-than-a-factor-of-2 reduction in the equatorial magnetic field magnitude. The evolution of these pitch angle distributions can be quantitatively explained as a result of conservation of the first two adiabatic invariants provided the magnitude of the magnetic field decrease was approximately constant along field lines.

Lyons, L. R.↗

DOE OSTI2018

Effects of CO2 Addition on the Turbulent Flame Front Dynamics and Propagation Speeds of Methane/Air Mixtures

Exhaust gas recirculation (EGR) is one of the most promising methods of improving the performance of power-generating gas turbines. CO2 is known to have the largest impact on flame behavior of any major exhaust species, but few studies have specified its thermal, kinetic, and transport effects on turbulent flames. Therefore, in this study, methane/air mixtures diluted with CO2 are experimentally investigated in a reactor-assisted turbulent slot (RATS) burner using OH planar laser-induced fluorescence (PLIF) measurements. CO2 addition is tested under both constant adiabatic flame temperature and variable adiabatic flame temperature conditions in order to elucidate its thermal, kinetic, and transport effects. Particular attention is paid to CO2's effects on the flame surface density, progress variable, turbulent burning velocity, and flame wrinkling. The experimental measurements reveal that CO2's thermal effects are the dominant factor in elongating the turbulent flame brush and decreasing the turbulent burning velocity. When thermal effects are removed by holding the adiabatic flame temperature constant, CO2's kinetic effects are the next most important factor, producing an approximately 5% decrease in the global consumption speed for each 5% of CO2 addition. The transport effects of CO2, however, tend to increase the global consumption speed, counteracting 30–50% of the kinetic effects when the adiabatic flame temperature is fixed. It is also seen that CO2 addition increases the normalized global consumption speed primarily through an enhancement of the stretch factor.

Engineering↗

NASA NTRS1994

A two-fluid approximation for calculating the cosmic microwave background anisotropies

We present a simplified treatment for calculating the cosmic microwave background anisotropy power spectrum in adiabatic models. It consists of solving for the evolution of a two-fluid model until the epoch of recombination and then integrating over the sources to obtain the cosmic microwave background (CMB) anisotropy power spectrum. The approximation is useful both for a physical understanding of CMB anisotropies as well as for a quantitative analysis of cosmological models. Comparison with exact calculations shows that the accuracy is typically 10%-20% over a large range of angles and cosmological models, including those with curvature and cosmological constant. Using this approximation we investigate the dependence of the CMB anisotropy on the cosmological parameters. We identify six dimensionless parameters that uniquely determine the anisotropy power spectrum within our approximation. CMB experiments on different angular scales could in principle provide information on all these parameters. In particular, mapping of the Doppler peaks would allow an independent determination of baryon mass density, matter mass density, and the Hubble constant.

Seljak, Uros↗

DOE OSTI2014

Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (α) of Hartree-Fock exchange ranging from α = 0 to α = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Approximation of nearly-periodic symplectic maps via structure-preserving neural networks

A continuous-time dynamical system with parameter ε is nearly-periodic if all its trajectories are periodic with nowhere-vanishing angular frequency as ε approaches 0. Nearly-periodic maps are discrete-time analogues of nearly-periodic systems, defined as parameter-dependent diffeomorphisms that limit to rotations along a circle action, and they admit formal U(1) symmetries to all orders when the limiting rotation is non-resonant. For Hamiltonian nearly-periodic maps on exact presymplectic manifolds, the formal U(1) symmetry gives rise to a discrete-time adiabatic invariant. In this paper, we construct a novel structure-preserving neural network to approximate nearly-periodic symplectic maps. This neural network architecture, which we call symplectic gyroceptron, ensures that the resulting surrogate map is nearly-periodic and symplectic, and that it gives rise to a discrete-time adiabatic invariant and a long-time stability. This new structure-preserving neural network provides a promising architecture for surrogate modeling of non-dissipative dynamical systems that automatically steps over short timescales without introducing spurious instabilities.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

The stochastic spectator

We study the stochastic distribution of spectator fields predicted in different slow-roll inflation backgrounds. Spectator fields have a negligible energy density during inflation but may play an important dynamical role later, even giving rise to primordial density perturbations within our observational horizon today. During de-Sitter expansion there is an equilibrium solution for the spectator field which is often used to estimate the stochastic distribution during slow-roll inflation. However slow roll only requires that the Hubble rate varies slowly compared to the Hubble time, while the time taken for the stochastic distribution to evolve to the de-Sitter equilibrium solution can be much longer than a Hubble time. We study both chaotic (monomial) and plateau inflaton potentials, with quadratic, quartic and axionic spectator fields. We give an adiabaticity condition for the spectator field distribution to relax to the de-Sitter equilibrium, and find that the de-Sitter approximation is never a reliable estimate for the typical distribution at the end of inflation for a quadratic spectator during monomial inflation. The existence of an adiabatic regime at early times can erase the dependence on initial conditions of the final distribution of field values. In these cases, spectator fields acquire sub-Planckian expectation values. Otherwise spectator fields may acquire much larger field displacements than suggested by the de-Sitter equilibrium solution. We quantify the information about initial conditions that can be obtained from the final field distribution. Our results may have important consequences for the viability of spectator models for the origin of structure, such as the simplest curvaton models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Crystal-momentum-resolved contributions to high-order harmonic generation in solids

We analytically and numerically investigate the emission of high-order harmonic radiation from model solids by intense few-cycle midinfrared laser pulses. In single-active-electron approximation, we expand the active electron's wave function in a basis of adiabatic Houston states and describe the solid's electronic band structure in terms of an adjustable Kronig-Penney model potential. For high-order harmonic generation (HHG) from MgO crystals, we examine spectra from two-band and converged multiband numerical calculations. We discuss the characteristics of intra- and interband contributions to the HHG spectrum for computations including initial crystal momenta either from the Γ point at the center of the first Brioullin zone (BZ) only or from the entire first BZ. For sufficiently high intensities of the driving laser field, we find relevant contributions to HHG from the entire first BZ. Here, based on numerically calculated spectra, we scrutinize the cutoff harmonic orders as a function of the laser peak intensity and find good qualitative agreement with our analytical saddle-point-approximation predictions and published theoretical data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods

Here, we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We propose a highly accurate wave function ansatz for electron-ion systems that can involve a combination of both fixed and quantum ions. We explicitly calculate the ground state energies of H 2 , LiH, H 2 O and FHF - using fixed-node quantum Monte Carlo with wave function nodes that explicitly depend on the ion positions. The obtained energies implicitly include the effects arising from quantum nuclei and electron-nucleus coupling. We compare our findings to the best theoretical and experimental results available and find excellent agreement.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

A New Analytical Expression for Estimating the Adiabatic Temperature Rise in Lithium-Ion Batteries During High-Power Pulses

A coupled, thermal-electrochemical model is used to explain why the Joule heating assumption (i.e., I 2 R) does not provide a good representation of the temperature rise during high power pulses in lithium-ion batteries, even in cases where the reversible heat generation can be neglected. The poor agreement occurs because the internal resistance changes during the pulse due to the opposing effects of mass transport in the electrolyte, which raises the resistance, and heat generation (temperature rise), which lowers the resistance. These insights are used to propose a new analytical expression for predicting the temperature rise during adiabatic pulses with limited experimental and physical data. The expression accounts for thermal effects using a Taylor series expansion of an Arrhenius-type equation. It accounts for transport effects using an approximate solution to the one-dimensional diffusion equation. The new expression is shown to accurately estimate the simulated, adiabatic temperature rise across a range of loadings (1 to 4 mAh cm -2 ) and C-rates (1C to 10C) for cells containing LiNi 0.5 Mn 0.3 Co 0.2 O 2 positive electrodes and graphite negative electrodes. In conclusion, it is also shown to accurately estimate the experimental, adiabatic temperature rise measured for cells with LiFePO 4 positive electrodes and mesocarbon negative electrodes with minimal changes to the fitted parameters.

25 ENERGY STORAGE↗

NASA NTRS1975

Thermally generated magnetic fields in laser-driven compressions and explosions

The evolution of thermally generated magnetic fields in a plasma undergoing a nearly spherically symmetric adiabatic compression or expansion is calculated. The analysis is applied to obtain approximate results for the development of magnetic fields in laser-driven compression and explosion of a pellet of nuclear fuel. Localized sources, such as those occurring at composition boundaries in structured pellets or at shock fronts, give stronger fields than those deriving from smoothly distributed asymmetries. Although these fields may approach 10 million G in the late stages of compression, this is not expected to present difficulties for the compression process. Assuming ignition of a nuclear explosion occurs, the sources become much stronger, and values of approximately 10 billion G are obtained at tamper boundaries assuming a 20% departure from spherical symmetry during the explosion.

Tidman, D. A.↗

NASA NTRS1981

Monte-Carlo model of pitch-angle scattering in solar cosmic ray events

Monte Carlo simulations of the propagation of solar cosmic-rays in interplanetary space are reported, including the effects of pitch-angle scattering and adiabatic focusing. Time intensity profiles agree well with the corresponding spatial diffusion approximation for models close to those used by Gombosi and Owens (1980). Monte Carlo simulations of the same model problem yield results that disagree with those of Gombosi and Owens, and the most likely possible source of error in the Monte Carlo simulation is considered to be in the region near the 90 deg pitch angle where the finite step size introduces certain inconsistencies.

Palmer, I. D.↗

DOE OSTI2020

Heat Loss Correction Factor for Fireball Yield Measurements

Fireball yield calculations are performed using Taylor’s radius equation. However, at early times, the x-ray diffusion process has a significant effect on the size of the fireball, and at late times the shock wave degenerates into an acoustic wave. Thus, earlier research determined that the range of validity for Taylor’s equation was in the scaled time regime of 0.004–0.008 s. So, when performing a yield calculation, the only values that are analyzed are those that lie within that range of validity. While Taylor’s equations offer an approximation of the scaled yield, they also rely on several assumptions. For example, the equations assume that the shock wave is adiabatic, when, in fact, the first light pulse on the nuclear test films, which occurs as the shock wave is forming, suggests that the shock wave is not adiabatic. Furthermore, the amount of heat loss from the shock wave that occurs prior to the scaled time regime of 0.004–0.008 s can change significantly as a function of air density. This may cause the shock wave radius to be smaller relative to the assumed adiabatic shock wave. Therefore, the objective of this project was to determine the correction factor for heat transfer, which should be applied in order to produce a more accurate approximation of the weapon’s yield.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2024

Degradation of performance in ICF implosions due to Rayleigh–Taylor instabilities: A Hamiltonian perspective

The Rayleigh–Taylor instability (RTI) is an ubiquitous phenomenon that occurs in inertial-confinement-fusion (ICF) implosions and is recognized as an important limiting factor of ICF performance. To analytically understand the RTI dynamics and its impact on ICF capsule implosions, we develop a first-principle variational theory that describes an imploding spherical shell undergoing RTI. The model is based on a thin-shell approximation and includes the dynamical coupling between the imploding spherical shell and an adiabatically compressed fluid within its interior. Using a quasilinear analysis, we study the degradation trends of key ICF performance metrics (e.g., stagnation pressure, residual kinetic energy, and areal density) as functions of initial RTI parameters (e.g., the initial amplitude and Legendre mode), as well as the 1D implosion characteristics (e.g., the convergence ratio). We compare analytical results from the theory against nonlinear results obtained by numerically integrating the governing equations of this reduced model. Our findings emphasize the need to incorporate polar flows in the calculation of residual kinetic energy and demonstrate that higher convergence ratios in ICF implosions lead to significantly greater degradation of key performance metrics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Wave packet dynamics in the optimal superadiabatic approximation

We explain the concept of superadiabatic representations and show how in the context of electronically non-adiabatic transitions they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula, we present a simple method for computing wave packet dynamics across avoided crossings. Only knowledge of the adiabatic potential energy surfaces near the avoided crossing is required for the computation. In particular, this means that no diabatization procedure is necessary, the adiabatic electronic energies can be computed on the fly, and they only need to be computed to higher accuracy when an avoided crossing is detected. We test the quality of our method on the paradigmatic example of photo-dissociation of NaI, finding very good agreement with results of exact wave packet calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1979

Atmospheric lapse rate regimes and their parameterization

Lapse rates, moist adiabatic lapse rates and the critical lapse rate for baroclinic adjustment are calculated and compared for the mean annual, January and July states in the Northern Hemisphere. The small seasonal changes in hemispheric mean lapse rates can be attributed to counteracting seasonal changes in the strength of moist convection and baroclinic eddies. A major conclusion is that the vertical temperature structure may be well approximated by a radiative-convective equilibrium model with two critical lapse rates, viz. the moist adiabatic lapse rate and the critical lapse rate for baroclinic adjustment.

Stone, P. H.↗