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All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

A New Analytical Approach to Predict Spacing Selection in Lamellar and Rod Eutectic Systems

The Jackson and Hunt (JH) theory has been modified to relax the assumption of isothermal solid/liquid interface(SLI) used in their treatment. Based on the predictions of this modified theory the traditional definitions of regular and irregular eutectics are revised. For regular eutectics the new model identifies a range of spacing within the limits defined by the minimum undercooling of the alpha and beta phase. For the irregular Al-Si eutectic system two different spacing selection mechanisms were identified: a) for a particular growth rate, a nearly isothermal interface can be achieved at a unique minimum spacing lambda(sub I); b) the average spacing (lambda(sub av) greater than lambda(sub I)) is essentially dictated by the undercooling of the faceted phase. Based on the modified theoretical model a semiempirical expression has been developed to account for the influence of the temperature gradient, which is dominant in the irregular Al-Si system. The behavior of the Fe-Fe3C eutectic is also discussed The theoretical calculations have been found to be in good agreement with the published experimental measurements.

Catalina, Adrian V.↗
NASA NTRS2003

A New Analytical Approach to Predict Spacing Selection in Lamellar and Rod Eutectic Systems

The Jackson and Hunt (JH) theory has been modified to relax the assumption of isothermal solid liquid interface used in their treatment. Based on the predictions of this modified theory, the traditional definitions of regular and irregular eutectics are revised. For regular eutectics, the new model identifies a range of spacing within the limits defined by the minimum undercooling of the a and beta phases. For the irregular Al-Si eutectic system, two different spacing selection mechanisms were identified: (1) for a particular growth rate, a nearly isothermal interface can be achieved at a unique minimum spacing lambda (sub t); (2) the average spacing (lambda (sub av) greater than lambda (sub t) is essentially dictated by the undercooling of the faceted phase. Based on the modified theoretical model, a semiempirical expression has been developed to account for the influence of the temperature gradient, which is dominant in the irregular Al-Si system. The behavior of the Fe-Fe3C eutectic is also discussed. The theoretical calculations have been found to be in good agreement with the published experimental measurements.

Catalina, Adrian V.↗
DOE OSTI2024

Horocycle regulator: Exact cutoff-independence in AdS/CFT

While the entanglement entropy of a single subregion in quantum field theory is formally infinite and requires regularization, certain combinations of entropies are perfectly finite in the limit that the regulator is removed, the mutual information being a common example. For generic regulator schemes, such as a holographic calculation with a uniform radial cutoff, these quantities show nontrivial dependence on the regulator at finite values of the cutoff. We investigate a holographic regularization scheme defined in three-dimensional anti-de Sitter space constructed from , curves in two-dimensional hyperbolic space perpendicular to all geodesics approaching a single point on the boundary, that leads to finite information measures that are cutoff independent, even at finite values of the regulator. We describe a broad class of such information measures, and describe how the field theory dual to the horocycle regulator is inherently nonlocal. Published by the American Physical Society 2024

Agrawal, Sristy↗
DOE OSTI2024

Investigating two-dimensional adjoint QCD on the lattice

We present our investigations of SU(N) adjoint QCD in two dimensions with one Majorana fermion on the lattice. We determine the relevant parameter range for the simulations with Wilson fermions and present results for Polyakov loop, chiral condensate, and string tension. In the theory with massive fermions, all observables we checked show qualitative agreement between numerical lattice data and theory, while the massless limit is more subtle since chiral and non-invertible symmetry of the continuum theory are explicitly broken by lattice regularization. In thermal compactification, we observe N perturbative vacua for the holonomy potential at high-T with instanton events connecting them, and a unique vacuum at low-T. At finite-N, this is a cross-over and it turns to a phase transition at large-N thermodynamic limit. In circle compactification with periodic boundary conditions, we observe a unique center-symmetric minimum at any radius. In continuum, the instantons in the thermal case carry zero modes (for even N) and indeed, in the lattice simulations, we observe that chiral condensate is dominated by instanton centers, where zero modes are localized. We present lattice results on the issue of confinement vs. screening in the theory and comment on the roles of chiral symmetry and non-invertible symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning

We present a variant of the approximate second order coupled-cluster method (CC2) with a two-parameter size-consistent Brillouin–Wigner (BW-s) partitioning instead of a Møller–Plesset (MP) partitioning for the unperturbed Hamiltonian, which we refer to as BWs-CC2. The computational complexity of this model scales identically to CC2 with molecular size. Conventional CC2 and its regularized BWs-CC2 variants, as well as conventional MP2 and two of its regularized BW-s2 variants, were assessed on a 535 element database spanning thermochemistry, non-covalent interactions, barrier heights, and isomerization energies. To ensure a well-defined model chemistry, the assessment was performed using internally stable spin-polarized Hartree–Fock (HF) orbitals in the finite aug-cc-pVQZ basis without counterpoise corrections. As a result of using stable orbitals, contrary to conventional wisdom, we find that CC2 substantially outperforms MP2 on molecules with significantly spin contaminated reference orbitals without a significant increase in error on systems with a spin-pure reference, showing the value of its single substitutions. While no single choice of regularization parameters can be optimal for all datasets, we find that BWs-CC2 generally outperforms both CC2 and BW-s2 with a single judicious parameter choice. Additional tests on dipole moments and bond lengths of diatomics provide further support for the utility of this choice. Furthermore, the main outliers and poorest performing cases are associated with large amounts of spin-contamination in the HF reference, which is indicative of systems with either strong correlation or extensive artificial symmetry breaking. Overall, these findings argue that the perception of the quality of the CC2 ground state should be reevaluated and that it can be further improved upon by the soundly based BWs-CC2 variant with the recommended parameter choice.

Correlation energy↗
DOE OSTI2025

Renormalization-group equations of the LEFT at two loops: dimension-six baryon-number-violating operators

We present the second part of a systematic calculation of the two-loop anomalous dimensions for the low-energy effective field theory below the electroweak scale (LEFT): the baryon-number-violating sector at dimension six in the power counting. We obtain the results in two different schemes: in the algebraically consistent ’t Hooft-Veltman scheme for γ 5 , corrected for evanescent as well as chiral-symmetry-breaking effects through finite renormalizations; and in naive dimensional regularization, which in the considered sector of the theory does not lead to any ill-defined γ 5 -odd traces. Our results are of interest for a reanalysis of the constraints on physics beyond the Standard Model from proton-decay searches within an EFT framework at next-to-leading-logarithmic accuracy.

Baryon/Lepton Number Violation↗
NASA NTRS1986

Cosmic ray sources, acceleration and propagation

A review is given of selected papers on the theory of cosmic ray (CR) propagation and acceleration. The high isotropy and a comparatively large age of galactic CR are explained by the effective interaction of relativistic particles with random and regular electromagnetic fields in interstellar medium. The kinetic theory of CR propagation in the Galaxy is formulated similarly to the elaborate theory of CR propagation in heliosphere. The substantial difference between these theories is explained by the necessity to take into account in some cases the collective effects due to a rather high density of relativisitc particles. In particular, the kinetic CR stream instability and the hydrodynamic Parker instability is studied. The interaction of relativistic particles with an ensemble of given weak random magnetic fields is calculated by perturbation theory. The theory of CR transfer is considered to be basically completed for this case. The main problem consists in poor information about the structure of the regular and the random galactic magnetic fields. An account is given of CR transfer in a turbulent medium.

Ptuskin, V. S.↗
NASA NTRS1994

Gender- and age-related differences in heart rate dynamics: are women more complex than men?

OBJECTIVES. This study aimed to quantify the complex dynamics of beat-to-beat sinus rhythm heart rate fluctuations and to determine their differences as a function of gender and age. BACKGROUND. Recently, measures of heart rate variability and the nonlinear "complexity" of heart rate dynamics have been used as indicators of cardiovascular health. Because women have lower cardiovascular risk and greater longevity than men, we postulated that there are important gender-related differences in beat-to-beat heart rate dynamics. METHODS. We analyzed heart rate dynamics during 8-min segments of continuous electrocardiographic recording in healthy young (20 to 39 years old), middle-aged (40 to 64 years old) and elderly (65 to 90 years old) men (n = 40) and women (n = 27) while they performed spontaneous and metronomic (15 breaths/min) breathing. Relatively high (0.15 to 0.40 Hz) and low (0.01 to 0.15 Hz) frequency components of heart rate variability were computed using spectral analysis. The overall "complexity" of each heart rate time series was quantified by its approximate entropy, a measure of regularity derived from nonlinear dynamics ("chaos" theory). RESULTS. Mean heart rate did not differ between the age groups or genders. High frequency heart rate power and the high/low frequency power ratio decreased with age in both men and women (p < 0.05). The high/low frequency power ratio during spontaneous and metronomic breathing was greater in women than men (p < 0.05). Heart rate approximate entropy decreased with age and was higher in women than men (p < 0.05). CONCLUSIONS. High frequency heart rate spectral power (associated with parasympathetic activity) and the overall complexity of heart rate dynamics are higher in women than men. These complementary findings indicate the need to account for gender-as well as age-related differences in heart rate dynamics. Whether these gender differences are related to lower cardiovascular disease risk and greater longevity in women requires further study.

NASA Discipline Cardiopulmonary↗
NASA NTRS1970

Galactic astronomy; Proceedings of the Second Summer Institute for Astronomy and Astrophysics, State University of New York, Stony Brook, N.Y., June 19-July 17, 1968. Volumes 1 & 2.

Basic problems on the structure of our galaxy are presented. The essentially spiral structure of the galaxies is examined by a theory of the spiral shape, and by a study of the spiral structure with the 21-cm line of neutral hydrogen. Irregular spirals are discussed, and some problems that arise as a result of large deviations from the regular spiral structure are treated. The density wave theory of spiral structure is compared with the observed spiral structure of the galaxies. A section on the star migration technique, which is used to test the density wave theory of galactic spirals, is included. The interstellar medium is described in terms of such phenomena as supernova explosions and cosmic rays, both of which contribute to the energy balance of the medium. Other topics that are germaine to a description of the interstellar medium are the UV spectrum, kinematics of interstellar clouds, and ionization equilibrium. The implications of spiral galactic shock pattern on star formation along spiral arms are investigated, and by means of a blast wave model, it is shown that a hydrodynamic shock of galactic scale exists in galaxy M82.

Chiu, H.-Y.↗
DOE OSTI2025

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Second-order Møller-Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but fails to be regular. On the other hand, the less well-known many-body version of Brillouin-Wigner perturbation theory has the reverse properties: it is regular but fails to be size-consistent when used with the standard MP partitioning. Consequently, its widespread use remains limited. In this work, we analyze the ways in which it is possible to use alternative non-MP partitions of the Hamiltonian to yield variants of BW2 that are size-consistent as well as regular. We show that there is a vast space of such BW2 theories and also show that it is possible to define a repartitioned BW2 theory from the ground state density alone, which regenerates the exact correlation energy. We also provide a general recipe for deriving regular, size-consistent, and size-extensive partitions from physically meaningful components, and we apply the result to small model systems. The scope of these results appears to further set the stage for a revival of BW2 in quantum chemistry.

Ab initio perturbation↗
DOE OSTI2025

On finite-dimensional smoothed-particle Hamiltonian reductions of the Vlasov equation

The inclusion of spatial smoothing in finite-dimensional particle-based Hamiltonian reductions of the Vlasov equation and related models is considered. Here, this work investigates the underlying Hamiltonian structure of such smoothed particle-based methods for Hamiltonian systems and the small-scale regularization such methods implicitly make in approximating the continuum theory. In the context of the Vlasov–Poisson equation and other mean-field Lie–Poisson systems, of which Vlasov–Poisson is a special case, smoothing amounts to a convolutive regularization of the Hamiltonian. This regularization may be interpreted as a change of the inner product structure used to identify the dual space in the Lie–Poisson Hamiltonian formulation. In particular, the shape function used for spatial smoothing may be identified as the kernel function of a reproducing kernel Hilbert space whose inner product is used to define the Lie–Poisson Hamiltonian structure. It is likewise possible to introduce smoothing in the Vlasov–Maxwell system, but in this case the Poisson bracket must be modified rather than the Hamiltonian. The smoothing applied to the Vlasov–Maxwell system is incorporated by inserting smoothing in the map from canonical to kinematic coordinates. In the filtered system, the Lorentz force law and the current, the two terms coupling the Vlasov equation with Maxwell’s equations, are spatially smoothed.

Hamiltonian mechanics↗
NASA NTRS1971

Fluctuation induced conductivity of superconductors above the transition temperature: Regularization of the Maki diagram

The Maki contribution to the conductivity above the superconducting transition temperature is regularized within the framework of the BCS theory. This is achieved through the renormalization of the impurity scattering vertex by inclusion of the effects of pair fluctuations. The conductivity is evaluated for a thin film. It depends only on the reduced temperature and the normal resistance per square. Fair agreement is found with Al films over a wide temperature range. Agreement is not found with experiments on Bi, Pb and Ga films, which apparently contain a strong additional pair-breaking effect. The temperature range in which interactions among fluctuations become important in the Maki conductivity is generally larger than that given by the Ginzburg criterion.

Keller, J.↗
NASA NTRS1972

Fluctuation-induced conductivity of superconductors above the transition temperature - Regularization of the Maki diagram.

The Maki contribution to the conductivity above the superconducting transition temperature is regularized within the framework of the BCS theory. This is achieved through the renormalization of the impurity-scattering vertex by inclusion of the effects of pair fluctuations. The conductivity is evaluated for a thin film. It depends only on the reduced temperature and the normal resistance per square. Fair agreement is found with Al films over a wide temperature range. Agreement is not found with experiments on Bi, Pb, and Ga films, which apparently contain a strong additional pair-breaking effect. The temperature range in which interactions among fluctuations become important in the Maki conductivity is generally larger than that given by the Ginzburg criterion.

Keller, J.↗
DOE OSTI2025

ReaxFF Parameter Set for Boron Clusters and Icosahedral Boron Crystals: Comparison with Density Functional Theory and Machine-Learning Potentials

Icosahedral boron materials, which include regular icosahedra of 12 boron atoms have gained increasing attention due to their potential applications as superhard materials, semiconductors, and energy storage media. However, the synthesis of high quality crystals of these materials has been a major barrier to the development of these applications. To enable computational prediction of synthesis conditions yielding high-quality icosahedral boron crystals, herein we tested and refined a set of ReaxFF parameters for the nucleation and growth of such crystals. We focused on matching the relative energies of small boron clusters obtained by density functional theory since such small clusters and similar motifs are likely present in crystal nuclei and at the interface of growing crystals. Using a training set of B 80 clusters, including a low-energy core–shell structure containing a B 12 icosahedron core and a high-energy single-shell structure produced in preliminary ReaxFF simulations, the ReaxFF parameter set was refined to better reproduce energies calculated by density functional theory (DFT). Among existing ReaxFF parameter sets and the machine-learning interatomic potentials MACE-MP-0, MACE-MP-0b3, MACE-MPA-0, PFP v7.0.0, and SevenNet-MF-ompa, only our new parameter set and PFP v7.0.0 correctly ranked these B 80 clusters. This refinement led to improved agreement with DFT for a test set of 58 clusters consisting of 8–103 boron atoms. Furthermore, our refined parameter set yielded greater local icosahedral structure than the previously existing ReaxFF parameter set for larger scale simulations of crystallization from supercooled liquid boron. Additionally, simulations of solid boron in contact with molten nickel using our refined ReaxFF parameters yielded a boron solubility value that agrees moderately well with experimental expectations, while the previous boron parameters gave a value that was much too low.

boron↗
NASA NTRS2003

Gap-Opening, Disk Clearing, and the Survival of the Regular Satellites of Jupiter and Saturn

It is only recently that the theory of disk-companion interactions yields migration rates due to the gas tidal torque that are in agreement with numerical simulations and up to an order of magnitude slower than previous estimates. Also, for a weakly turbulent disk, the gap size is controlled primarily by the damping length of acoustic waves launched by the secondary at Lindblad resonances, which in turn depends on whether the waves are 2D or 3D. At least for small azimuthal wavenumbers this damping length is of the order of the radial location of the Lindblad resonance. This may have important consequences for disk dispersal in satellite systems. In the case of Jupiter, it means that the inner Galilean satellites may have jointly opened a gap. On the other hand, in Saturn's system the satellites inside of Titan are probably too small to have opened gaps in the gas disk at the time of their formation; but the possibility exists that, by effectively clearing the gas disk inside its own orbit, Titan may have allowed smaller satellites to survive, depending on whether Titan can clear the disk in a timescale comparable to the migration rates due to gas drag and gas tidal torque for these objects.

Estrada, P. R.↗
NASA NTRS1986

Regularity estimates up to the boundary for elliptic systems of difference equations

Regularity estimates up to the boundary for solutions of elliptic systems of finite difference equations were proved. The regularity estimates, obtained for boundary fitted coordinate systems on domains with smooth boundary, involve discrete Sobolev norms and are proved using pseudo-difference operators to treat systems with variable coefficients. The elliptic systems of difference equations and the boundary conditions which are considered are very general in form. The regularity of a regular elliptic system of difference equations was proved equivalent to the nonexistence of eigensolutions. The regularity estimates obtained are analogous to those in the theory of elliptic systems of partial differential equations, and to the results of Gustafsson, Kreiss, and Sundstrom (1972) and others for hyperbolic difference equations.

Strikwerda, J. C.↗
NASA NTRS1991

Bypass transition in boundary layers including curvature and favorable pressure gradient effects

Recent studies of 2-D boundary layers undergoing bypass transition were reviewed. Bypass transition is characterized by the sudden appearance of turbulent spots in boundary layer without first the regular, observable growth of disturbances predicted by linear stability theory. There are no standard criteria or parameters for defining bypass transition, but it is known to be the mode of transition when the flow is disturbed by perturbations of sufficient amplitude.

Volino, R. J.↗
NASA NTRS1994

Renormalization Group Theory of Bolgiano Scaling in Boussinesq Turbulence

Bolgiano scaling in Boussinesq turbulence is analyzed using the Yakhot-Orszag renormalization group. For this purpose, an isotropic model is introduced. Scaling exponents are calculated by forcing the temperature equation so that the temperature variance flux is constant in the inertial range. Universal amplitudes associated with the scaling laws are computed by expanding about a logarithmic theory. Connections between this formalism and the direct interaction approximation are discussed. It is suggested that the Yakhot-Orszag theory yields a lowest order approximate solution of a regularized direct interaction approximation which can be corrected by a simple iterative procedure.

Rubinstein, Robert↗