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DOE OSTI2015

Sensitivity studies to Support TEX critical experiments design

In the frame of the ongoing Thermal/Epithermal experiments program, supported by the DOE-NCSP, we are characterizing expected data with analysis of sensitivity coefficients to nuclear data. The computations were performed for detailed and simplified models of the experimental configurations in order to demonstrate their invariance with respect to small geometry variations. The sensitivity coefficients were computed with recently developed precise methodologies using Monte Carlo tools (MCNP-6.1, SCALE 6.1 and MORET 5.C.1) with the following nuclear data libraries: ENDF/B-VII.0, ENDF/B-VII.1, and JEFF3.1. Since the considered experiments are devoted to tantalum data validation, their neutronic characteristics are compared with the relevant integral experiment data collected in the OECD/NEA ICSBEP Handbook. Although analysis of sensitivity coefficients taken alone is insufficient for an entire assessment, we can conclude that TEX experimental results can fill gaps in the available benchmarks to facilitate quantification of uncertainty for plutonium containing systems with epithermal neutron spectra (e.g. wet plutonium-based powders). However, analysis of sensitivity profiles demonstrates that an advanced statistical methodology will be needed to fit tantalum nuclear data or to evaluate the associated uncertainties. (authors)

42 ENGINEERING↗

DOE OSTI2021

Scaling patch analysis of turbulent planar plume

Proper scaling in turbulent planar plumes is investigated in this study using a scaling patch approach. Based on the scaled boundary conditions, a proper velocity scale for the mean axial flow is the plume centerline velocity U ref = U ctr , and a proper temperature scale for the temperature excess is Θ ref = T ctr – T ∞ , where T ctr is the plume centerline temperature and T ∞ is the ambient fluid temperature. By seeking an admissible scaling, a key concept in the scaling patch approach, for the mean continuity, mean momentum, and mean energy equations, respectively, the following is found: (1) a proper scale for the mean transverse flow is V ref = ( d δ / d x ) U ctr , where d δ / d x is the growth rate of the plume width. (2) A proper scale for the Reynolds shear stress is R vu , ref = U ctr V ref = ( d δ / d x ) U ctr 2 , a mix of the scales for the mean axial and transverse flows. (3) A proper scale for the turbulent heat flux is R v θ , ref = V ref Θ ctr , a mix of the scales for the mean transverse flow and mean temperature excess. The mean transverse flow thus plays a critical role in the scaling of turbulent planar plumes. Approximate functions are developed for the scaled mean transverse flow, Reynolds shear stress, and turbulent temperature flux, and are found to agree favorably with experimental and numerical simulation data. The integral analysis of the mean momentum equation yields a Richardson number Ri, which remains invariant in the axial direction. The Richardson number is defined as Ri = def g β Θ ctr δ t / ( U ctr V ref ) ≈ 1 / 2 , where g is the gravitational acceleration, β is the thermal expansion coefficient, and δ t is the plume half-width based on the mean temperature profile. This Richardson number arises directly from the scaling patch analysis of the mean momentum equation, including both the streamwise and transverse velocity scales.

42 ENGINEERING↗

NASA NTRS2022

A Dynamic Nonlinear Subgrid-Scale Model for Large-Eddy Simulation of Complex Turbulent Flows

We present a new dynamic nonlinear subgrid-scale (SGS) model for large-eddy simulations (LES) and apply it to compute a flow involving pressure gradients, surface curvature and separation, for which data from a direct numerical simulation are available for comparison. The model, inspired by the triple model idea of Bardina et al. (“Improved Turbulence Models Based on Large Eddy Simulation of Homogeneous, Incompressible, Turbulent Flows,” Report No. TF-19, Thermosciences Division, Department of Mechanical Engineering, Stanford University, 1983), includes a Galilean-invariant term called the modified Leonard stress tensor, and two nonlinear terms comprised of the products of the strain-rate and rotation-rate tensors for an improved representation of the subgrid-scale dissipation, backscatter and anisotropy effects. The model does not employ any ad hoc averaging or clipping procedures, and does not require the specification of a characteristic length scale; hence, it naturally avoids the ambiguities associated with defining a proper length scale for anisotropic grids. Results from the wall-resolved LES of flow past a Gaussian bump using the new model demonstrate improved prediction of skin-friction, flow separation, mean flow profiles and turbulent quantities when compared to implicit LES as well as explicit LES using the Vreman SGS model on the same grid.

Turbulence↗

NASA NTRS1992

Optical pattern recognition III; Proceedings of the Meeting, Orlando, FL, Apr. 21, 22, 1992

Consideration is given to transitioning of optical processing into systems (TOPS), optical correlator hardware, phase-only optical correlation filters, optical distortion-invariant correlation filters, and optical neural networks. Particular attention is given to a test target for optical correlators, a TOPS electronic warfare channelizer program, a portable video-rate optical correlator, a joint transform correlator employing electron trapping materials, a novelty filtered optical correlator using a photorefractive crystal, a comparison of correlation performance of smart ternary phase-amplitude filters with gray-scale and binary input scenes, real-time distortion-tolerant composite filters for automatic target identification, landscaping the correlation surface, fast designing of a circular harmonic filter using simulated annealing, feature-based correlation filters for distortion invariance, automatic target recognition using a feature-based optical neural network, and a holographic inner-product processor for pattern recognition.

Casasent, David P.↗

DOE OSTI2011

Relativistic effects and primordial non-Gaussianity in the galaxy bias

When dealing with observables, one needs to generalize the bias relation between the observed galaxy fluctuation field to the underlying matter distribution in a gauge-invariant way. We provide such relation at second-order in perturbation theory adopting the local Eulerian bias model and starting from the observationally motivated uniform-redshift gauge. Our computation includes the presence of primordial non-Gaussianity. We show that large scale-dependent relativistic effects in the Eulerian bias arise independently from the presence of some primordial non-Gaussianity. Furthermore, the Eulerian bias inherits from the primordial non-Gaussianity not only a scale-dependence, but also a modulation with the angle of observation when sources with different biases are correlated.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

You can hide but you have to run: Direct detection with vector mediators

We study direct detection in simplified models of Dark Matter (DM) in which interactions with Standard Model (SM) fermions are mediated by a heavy vector boson. We consider fully general, gauge-invariant couplings between the SM, the mediator and both scalar and fermion DM. We account for the evolution of the couplings between the energy scale of the mediator mass and the nuclear energy scale. This running arises from virtual effects of SM particles and its inclusion is not optional. We compare bounds on the mediator mass from direct detection experiments with and without accounting for the running. In some cases the inclusion of these effects changes the bounds by several orders of magnitude, as a consequence of operator mixing which generates new interactions at low energy. We also highlight the importance of these effects when translating LHC limits on the mediator mass into bounds on the direct detection cross section. For an axial-vector mediator, the running can alter the derived bounds on the spin-dependent DM-nucleon cross section by a factor of two or more. Lastly, we provide tools to facilitate the inclusion of these effects in future studies: general approximate expressions for the low energy couplings and a public code runDM to evolve the couplings between arbitrary energy scales.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2019

Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multiresolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training data set by an order of magnitude without additional cost. We obtain very good agreement for 13 C, 15 N, and 17 O chemical shifts when compared to ab initio quantum chemistry methods, with the highest accuracy found for 1 H chemical shifts that is comparable to the error between the ab initio results and experimental measurements. Principal component analysis (PCA) is used to both understand these greatly improved predictions for 1 H , as well as indicating that chemical shift prediction for 13 C, 15 N, and 17 O, which have far fewer training environments than the 1 H atom type, will improve once more unique training samples are made available to exploit the deep network architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Cooling arbitrary near-critical systems using hyperbolic quenches

We describe a quench protocol that allows the rapid preparation of ground states of arbitrary interacting conformal field theories in 1+1 dimensions. We start from the ground state of a related gapped relativistic quantum field theory and consider sudden quenches along the spacelike trajectories t 2 – x 2 = $T$ $^{2}_{0}$ (parameterized by T 0 ) to a conformal field theory. Using only arguments of symmetry and conformal invariance, we show that the post-quench stress-energy tensor of the conformal field theory is uniquely constrained up to an overall scaling factor. Crucially, the geometry of the quench necessitates that the system approach the vacuum energy density over all space except the singular lines x = ±t. Here, the above arguments are verified using an exact treatment of the quench for the Gaussian scalar field theory (equivalently the Luttinger liquid), and numerically for the quantum O(N) model in the large-N limit. Additionally, for the Gaussian theory, we find in fact that even when starting from certain excited states, the quench conserves entropy, and is thus also suitable for rapidly preparing excited states. Our methods serve as a fast, alternative route to reservoir-based cooling to prepare quantum states of interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Integration of Kaluza-Klein modes in Yang-Mills theories

A five-dimensional pure Yang-Mills theory, with the fifth coordinate compactified on the orbifold S{sup 1}/Z{sub 2} of radius R, leads to a four-dimensional theory which is governed by two types of infinitesimal gauge transformations, namely, the well-known standard gauge transformations (SGT) dictated by the SU{sub 4}(N) group under which the zero Fourier modes A{sub {mu}}{sup (0)a} transform as gauge fields, and a set of nonstandard gauge transformations (NSGT) determining the gauge nature of the Kaluza-Klein (KK) excitations A{sub {mu}}{sup (m)a}. By using a SGT-covariant gauge-fixing procedure for removing the degeneration associated with the NSGT, we integrate out the KK excitations and obtain a low-energy effective Lagrangian expansion involving all of the independent canonical-dimension-six operators that are invariant under the SGT of the SU{sub 4}(N) group and that are constituted by light gauge fields, A{sub {mu}}{sup (0)a}, exclusively. It is shown that this effective Lagrangian is invariant under the SGT, but it depends on the gauge-fixing of the gauge KK excitations. Our result shows explicitly that the one-loop contributions of the KK excitations to light (standard) Green's functions are renormalizable.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2015

Right-Handed Neutrinos and the 2 TeV $W'$ Boson

The CMS e + e - jj events of invariant mass near 2 TeV are consistent with a W' boson decaying into an electron and a right-handed neutrino whose TeV-scale mass is of the Dirac type. We show that the Dirac partner of the right-handed electron-neutrino can be the right-handed tau-neutrino. Furthermore, a prediction of this model is that the sum of the τ + e + jj and τ - e - jj signal cross sections equals twice that for e + e - jj. The Standard Model neutrinos acquire Majorana masses and mixings compatible with neutrino oscillation data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1985

Energy transfer mechanisms between molecules

Reliable rate coefficients for energy transfer and relaxation phenomena are needed in order to do the theoretical modeling which is necessary for accomplishing the following objectives: understanding and justifying proposed laser systems, determining limitations, identifying control parameters, and scaling to space-power requirements. Modeling also establishes the criteria to be followed for lasant selection. Lack of knowledge of rate coefficients is invariably the biggest obstacle to successful modeling. Existing theoretical methods are discussed, sources of error are identified, and transfer laser criteria suggested by the theory are listed. The emphasis is on vibrational-vibrational (V-V) energy transfer caused by both short range and long range interactions between molecules. Special attention is given to the importance of near-resonant collisional and dipole-dipole transfer. A technique is proposed for significantly improving the theoretical predictions of rate coefficients.

Meador, W. E.↗

DOE OSTI2020

Variational nonlinear WKB in the Eulerian frame

Nonlinear WKB is a multiscale technique for studying locally plane-wave solutions of nonlinear partial differential equations (PDEs). Its application comprises two steps: (1) replacement of the original PDE with an extended system separating the large scales from the small and (2) reduction of the extended system to its slow manifold. In the context of variational fluid theories with particle relabeling symmetry, nonlinear WKB in the mean Eulerian frame is known to possess a variational structure. This much has been demonstrated using, for instance, the theoretical apparatus known as the generalized Lagrangian mean. On the other hand, the variational structure of nonlinear WKB in the conventional Eulerian frame remains mysterious. By exhibiting a variational principle for the extended equations from step (1) above, here we demonstrate that nonlinear WKB in the Eulerian frame is in fact variational. Remarkably, the variational principle for the extended system admits loops of relabeling transformations as a symmetry group. Noether’s theorem therefore implies that the extended Eulerian equations possess a family of circulation invariants parameterized by S 1 . As an illustrative example, we use our results to systematically deduce a variational model of high-frequency acoustic waves interacting with a larger-scale compressible isothermal flow.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Stability-preserving Lossy Compression for Large-scale Partial Differential Equations

Checkpoint/Restart (C/R) strategies are vital for fault tolerance in PDE-based scientific simulations, yet traditional checkpointing incurs significant I/O overhead. Lossy compression offers a scalable solution by reducing checkpoint data size, but conventional methods often lack control over physical invariants (e.g., energy), leading to instability such as oscillations or divergence in Partial Differential Equations (PDE) systems. This paper introduces a stability-preserving compression approach tailored for PDE simulations by explicitly controlling kinetic and potential energy perturbations to ensure stable restarts. Extensive experiments conducted across diverse PDE configurations demonstrate that our method maintains numerical stability with minimal error magnification—even across multiple checkpoint-restart cycles—outperforming state-of-the-art lossy compressors. Parallel evaluations on the Frontier supercomputer show up to 8.4× improvement in checkpoint write performance and 6.3× in read performance, while maintaining relative L2 errors ∼ 2e-6 throughout continued simulation. These results provide practical guidance for balancing compression accuracy, stability, and computational efficiency in large-scale PDE applications.

Gong, Qian [ORNL] (ORCID:0000000235704142)↗

DOE OSTI2020

Near conformal perturbation theory in SYK type models

We present a systematic procedure to extract the dynamics of the low energy soft mode in SYK type models with a single energy scale J and emergent reparametrization symmetry in the IR. This is given in the framework of the perturbative scheme of arXiv:1608.07567 based on a specific (off-shell) breaking of conformal invariance in the UV, adjusted to yield the exact large-N saddle point. While this breaking term formally vanishes on-shell, it has a non-trivial effect on correlation functions and the effective action. In particular, it leads to the Schwarzian action with a specific coupling to bi-local matter. The method is applied to the evaluation of O(1) corrections to the correlation function of bi-locals. As a byproduct we confirm precise agreement with the explicit, symmetry breaking procedure. We provide a verification in the large q limit (Liouville theory), where the correlators can be calculated exactly at all length scales. In this case, our scheme illuminates how the enhanced O(J) and the subleading O(1) contributions originate from the Schwarzian dynamics of the soft mode and its interaction with h = 2 (bi-local) matter.

1/N expansion↗

DOE OSTI2014

Thermal shallow water models of geostrophic turbulence in Jovian atmospheres

Conventional shallow water theory successfully reproduces many key features of the Jovian atmosphere: a mixture of coherent vortices and stable, large-scale, zonal jets whose amplitude decreases with distance from the equator. However, both freely decaying and forced-dissipative simulations of the shallow water equations in Jovian parameter regimes invariably yield retrograde equatorial jets, while Jupiter itself has a strong prograde equatorial jet. Simulations by Scott and Polvani [“Equatorial superrotation in shallow atmospheres,” Geophys. Res. Lett. 35, L24202 (2008)] have produced prograde equatorial jets through the addition of a model for radiative relaxation in the shallow water height equation. However, their model does not conserve mass or momentum in the active layer, and produces mid-latitude jets much weaker than the equatorial jet. We present the thermal shallow water equations as an alternative model for Jovian atmospheres. These equations permit horizontal variations in the thermodynamic properties of the fluid within the active layer. We incorporate a radiative relaxation term in the separate temperature equation, leaving the mass and momentum conservation equations untouched. Simulations of this model in the Jovian regime yield a strong prograde equatorial jet, and larger amplitude mid-latitude jets than the Scott and Polvani model. For both models, the slope of the non-zonal energy spectra is consistent with the classic Kolmogorov scaling, and the slope of the zonal energy spectra is consistent with the much steeper spectrum observed for Jupiter. We also perform simulations of the thermal shallow water equations for Neptunian parameter values, with a radiative relaxation time scale calculated for the same 25 mbar pressure level we used for Jupiter. These Neptunian simulations reproduce the broad, retrograde equatorial jet and prograde mid-latitude jets seen in observations. The much longer radiative time scale for the colder planet Neptune explains the transition from a prograde to a retrograde equatorial jet, while the broader jets are due to the deformation radius being a larger fraction of the planetary radius.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2011

Gauge-free electroweak theory: Radiative effects

A recent reformulation of the scalar-vector sector of standard electroweak theory (without a Higgs potential), in terms of manifestly SU(2){sub W} gauge-invariant variables, is extended so that all field variables in the action are manifestly free of the residual U(1){sub em} gauge transformations as well. Functional evaluation of the one-loop gauge-free effective Higgs potential is shown to precisely cancel effects due to the local functional measure of the Higgs field found earlier. The implications for the classical interpretation of the Higgs scalar as the dilaton field in a background conformal gravity theory are discussed. The Higgs scalar is shown to radiatively acquire a one-loop vacuum expectation value which gives masses to the W and Z bosons but not to photons, without any notion of ''spontaneous gauge symmetry breaking'' appearing anywhere. Further, the renormalization scale is fixed in this theory by requiring that W and Z boson masses coincide with their experimentally measured values, thereby precluding any ''naturalness'' problem usually associated with uncontrolled running of such a scale.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Analysis of scale-dependent kinetic and potential energy in sheared, stably stratified turbulence

Budgets of turbulent kinetic energy (TKE) and turbulent potential energy (TPE) at different scales $\ell$ in sheared, stably stratified turbulence are analysed using a filtering approach. Competing effects in the flow are considered, along with the physical mechanisms governing the energy fluxes between scales, and the budgets are used to analyse data from direct numerical simulation at buoyancy Reynolds number $Re_b=O(100)$ . The mean TKE exceeds the TPE by an order of magnitude at the large scales, with the difference reducing as $\ell$ is decreased. At larger scales, buoyancy is never observed to be positive, with buoyancy always converting TKE to TPE. As $\ell$ is decreased, the probability of locally convecting regions increases, though it remains small at scales down to the Ozmidov scale. The TKE and TPE fluxes between scales are both downscale on average, and their instantaneous values are correlated positively, but not strongly so, and this occurs due to the different physical mechanisms that govern these fluxes. Moreover, the contributions to these fluxes arising from the sub-grid fields are shown to be significant, in addition to the filtered scale contributions associated with the processes of strain self-amplification, vortex stretching and density gradient amplification. Probability density functions (PDFs) of the $Q,R$ invariants of the filtered velocity gradient are considered and show that as $\ell$ increases, the sheared-drop shape of the PDF becomes less pronounced and the PDF becomes more symmetric about $R=0$ .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

An early warning indicator for atmospheric blocking events using transfer operators

The existence of persistent midlatitude atmospheric flow regimes with time-scales larger than 5–10 days and indications of preferred transitions between them motivates to develop early warning indicators for such regime transitions. In this paper, we use a hemispheric barotropic model together with estimates of transfer operators on a reduced phase space to develop an early warning indicator of the zonal to blocked flow transition in this model. It is shown that the spectrum of the transfer operators can be used to study the slow dynamics of the flow as well as the non-Markovian character of the reduction. The slowest motions are thereby found to have time scales of three to six weeks and to be associated with meta-stable regimes (and their transitions) which can be detected as almost-invariant sets of the transfer operator. From the energy budget of the model, we are able to explain the meta-stability of the regimes and the existence of preferred transition paths. Even though the model is highly simplified, the skill of the early warning indicator is promising, suggesting that the transfer operator approach can be used in parallel to an operational deterministic model for stochastic prediction or to assess forecast uncertainty.

54 ENVIRONMENTAL SCIENCES↗