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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Einstein–Hilbert action for entropically dominant causal sets

Abstract In the path integral formulation of causal set quantum gravity, the quantum partition function is a phase-weighted sum over locally finite partially ordered sets, which are viewed as discrete quantum spacetimes. It is known, however, that the number of ‘layered’ sets—a class of causal sets that look nothing like spacetime manifolds—grows superexponentially with the cardinalityn, giving an entropic contribution that can potentially dominate that of the action. We show here that in any dimension, the discrete Einstein–Hilbert action for a typicalK-layered causal set reduces to the simple link action to leading order inn. Combined with earlier work, this completes the proof that the layered sets, although entropically dominant, are very strongly suppressed in the path sum of causal set quantum gravity whenever the discreteness scale is greater than or equal to a (mildly dimension-dependent) order one multiple of the Planck scale.

Astronomy & Astrophysics↗
DOE OSTI2016

Isotopomer-selective spectra of a single intact H 2 O molecule in the Cs + (D 2 O) 5 H 2 O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra

We report the vibrational signatures of a single H 2 O water molecule occupying distinct sites of the hydration network in the Cs + (H 2 O) 6 cluster. This is accomplished using isotopomer selective IR-IR hole-burning on the Cs + (D 2 O) 5 (H 2 O) clusters formed by gas-phase exchange of a single, intact H 2 O molecule for D 2 O in the Cs + (D 2 O) 6 ion. The OH stretching pattern of the Cs + (H 2 O) 6 isotopologue is accurately recovered by superposition of the isotopomer spectra, thus establishing that the H 2 O incorporation is random and that the OH stretching manifold is largely due to contributions from decoupled water molecules. This behavior enables a powerful new way to extract structural information from vibrational spectra of size-selected clusters by explicitly identifying the local environments responsible for specific infrared features. The Cs + (H 2 O) 6 structure was unambiguously assigned to the 4.1.1 isomer (a homodromic water tetramer with two additional flanking water molecules) from the fact that its computed IR spectrum matches the observed overall pattern and recovers the embedded correlations in the two OH stretching bands of the water molecule in the Cs + (D 2 O) 5 (H 2 O) isotopomers. The 4.1.1 isomer is the lowest in energy among other candidate networks at advanced (e.g., CCSD(T)) levels of theoretical treatment after corrections for (anharmonic) zero-point energy (ZPE). With the structure in hand, we then explore the mechanical origin of the various band locations using a local electric field formalism. Furthermore, this approach promises to provide a transferrable scheme for the prediction of the OH stretching fundamentals displayed by water networks in close proximity to solute ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reification of latent microstructures: On supervised unsupervised and semi-supervised deep learning applications for microstructures in materials informatics

Machine learning (ML), including deep learning (DL), has become increasingly popular in the last few years due to its continually outstanding performance. In this context, we apply machine learning techniques to "learn" the microstructure using both supervised and unsupervised DL techniques. In particular, we focus (1) on the localization problem bridging (micro)structure (localized) property using supervised DL and (2) on the microstructure reconstruction problem in latent space using unsupervised DL. The goal of supervised and semi-supervised DL is to replace crystal plasticity finite element model (CPFEM) that maps from (micro)structure (localized) property, and implicitly the (micro)structure (homogenized) property relationships, while the goal of unsupervised DL is (1) to represent high-dimensional microstructure images in a non-linear low-dimensional manifold, and (2) to discover a way to interpolate microstructures via latent space associating with latent microstructure variables. At the heart of this report is the applications of several common DL architectures, including convolutional neural networks (CNN), autoencoder (AE), and generative adversarial network (GAN), to multiple microstructure datasets, and the quest of neural architecture search for optimal DL architectures.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Light beams with general direction and polarization: Global description and geometric phase

We construct the manifold describing the family of plane monochromatic light waves with all directions, polarizations, phases and intensities. A smooth description of polarization, valid over the entire sphere S{sup 2} of directions, is given through the construction of an orthogonal basis pair of complex polarization vectors for each direction; any light beam is then uniquely and smoothly specified by giving its direction and two complex amplitudes. This implies that the space of all light beams is the six dimensional manifold S{sup 2}×C{sup 2}∖(0), the (untwisted) Cartesian product of a sphere and a two dimensional complex vector space minus the origin. A Hopf map (i.e. mapping the two complex amplitudes to the Stokes parameters) then leads to the four dimensional manifold S{sup 2}×S{sup 2} which describes beams with all directions and polarization states. This product of two spheres can be viewed as an ordered pair of two points on a single sphere, in contrast to earlier work in which the same system was represented using Majorana’s mapping of the states of a spin one quantum system to an unordered pair of points on a sphere. This is a different manifold, CP{sup 2}, two dimensional complex projective space, which does not faithfully represent the full space of all directions and polarizations. Following the now-standard framework, we exhibit the fibre bundle whose total space is the set of all light beams of non-zero intensity, and base space S{sup 2}×S{sup 2}. We give the U(1) connection which determines the geometric phase as the line integral of a one-form along a closed curve in the total space. Bases are classified as globally smooth, global but singular, and local, with the last type of basis being defined only when the curve traversed by the system is given. Existing as well as new formulae for the geometric phase are presented in this overall framework. -- Highlights: • We construct a polarization basis for light which is smooth in all directions. • Proof that the manifold of all polarizations and directions is S{sup 2}×S{sup 2}. • Formula for the geometric phase for paths in S{sup 2}×S{sup 2}, generalizing earlier work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Almost perfect in-phase and anti-phase chaotic and periodic phase synchronization in large arrays of diode lasers

In this paper we study phase synchronization in large arrays of weakly coupled single mode semiconductor laser diodes. We show that if the coupling topology is chosen appropriately, the laser array exhibits robust phase synchrony (including chaotic and non-chaotic phase synchrony). Furthermore, one can define coupling topologies that lead to chaotic anti-phase synchronization. To the best of our knowledge, chaotic anti-phase synchronization has not been observed in large arrays of coupled nonlinear oscillators. Additionally, when diodes are coupled via a decayed non-local coupling scheme, the leading spatial mode can be stable. This leads to an almost-perfect phase synchronous state where the phases are synchronized, but the system is not set exactly on the synchronization manifold. This almost-perfect phase synchronous state is robust to noise and frequency disorder and can be realized under periodic (fixed-intensity limit cycle) continuous-wave and chaotic behavior. The presented result is an example of the broader phenomenon of linear transverse mode selection taking place in a coupled oscillator system with nonlinear dynamics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Spin skyrmion gaps as signatures of strong-coupling insulators in magic-angle twisted bilayer graphene

Abstract The flat electronic bands in magic-angle twisted bilayer graphene (MATBG) host a variety of correlated insulating ground states, many of which are predicted to support charged excitations with topologically non-trivial spin and/or valley skyrmion textures. However, it has remained challenging to experimentally address their ground state order and excitations, both because some of the proposed states do not couple directly to experimental probes, and because they are highly sensitive to spatial inhomogeneities in real samples. Here, using a scanning single-electron transistor, we observe thermodynamic gaps at even integer moiré filling factors at low magnetic fields. We find evidence of a field-tuned crossover from charged spin skyrmions to bare particle-like excitations, suggesting that the underlying ground state belongs to the manifold of strong-coupling insulators. From the spatial dependence of these states and the chemical potential variation within the flat bands, we infer a link between the stability of the correlated ground states and local twist angle and strain. Our work advances the microscopic understanding of the correlated insulators in MATBG and their unconventional excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

Recent developments in nanophotonics have paved the way for achieving significant advances in the realm of single molecule chemical detection, imaging, and dynamics. In particular, surface-enhanced Raman scattering (SERS) is a powerful analytical technique that is now routinely used to identify the chemical identity of single molecules. Understanding how nanoscale physical and chemical processes affect single molecule SERS spectra and selection rules is a challenging task, and is still actively debated. Herein, we explore underappreciated chemical phenomena in ultrasensitive SERS. We observe a fluctuating excited electronic state manifold, governed by the conformational dynamics of a molecule (4,4’-dimercaptostilbene, DMS) interacting with a metallic cluster (Ag20). This affects our simulated single molecule SERS spectra; the time trajectories of a molecule interacting with its unique local environment dictates the relative intensities of the observable Raman-active vibrational states. Ab initio molecular dynamics of a model Ag20-DMS system are used to illustrate both concepts in light of recent experimental results.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2020

Landscape of coexisting excitonic states in the insulating single-layer cuprates and nickelates

We present an ab initio study of the excitonic states of a prototypical high-temperature superconductor La 2 CuO 4 and compare them to the isostructural single-layer nickelate La 2 NiO 4 . A key difference in the low-energy electronic structure leads to very different excitonic behavior. Excitons in La 2 CuO 4 are delocalized and can freely move in the CuO 2 plane without disturbing the antiferromagnetic order. In contrast, in La 2 NiO 4 , we find the low-lying excitonic states to be extremely localized, producing a nearly flat dispersion. The theoretically obtained excitonic dispersion and behavior are in excellent agreement with RIXS observations. To classify the excitons, we project the electron-hole coupling onto each atomic site including the full manifold of atomic orbitals. We find the excitons to be composed of a linear combination of exciton classes, including Mott-Hubbard, d-d, and charge-transfer. The implication of these excitations to the high-T c pairing mechanism is also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Dynamics of an epidemic model with delays and stage structure

In this paper, dynamics of a stage-structured epidemic model with delays and nonlinear incidence rate is analyzed. Local stability and existence of Hopf bifurcation is discussed by choosing possible combination of the delays as the bifurcation parameter. It is proved that the unique endemic equilibrium is locally asymptotically stable when the delay is suitably small and a bifurcating periodic solution will be caused once the delay passes through the corresponding critical value of the delay. We make use of the normal form theory and center manifold theorem to obtain the explicit formulas for determining the properties of the Hopf bifurcation. Numerical simulations supporting our obtained findings are carried out in the end.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A practical model for fluid flow in discrete-fracture porous media by using the numerical manifold method

Here in this study, a numerical manifold method (NMM) model is developed to analyze flow in porous media with discrete fractures in a non-conforming mesh. This new model is based on a two-cover-mesh system with a uniform triangular mathematical mesh and boundary/fracture-divided physical covers, where local independent cover functions are defined. The overlapping parts of the physical covers are elements where the global approximation is defined by the weighted average of the physical cover functions. The mesh is generated by a tree-cutting algorithm. A new model that does not introduce additional degrees of freedom (DOF) for fractures was developed for fluid flow in fractures. The fracture surfaces that belong to different physical covers are used to represent fracture flow in the direction of the fractures. In the direction normal to the fractures, the fracture surfaces are regarded as Dirichlet boundaries to exchange fluxes with the rock matrix. Furthermore, fractures that intersect with Dirichlet or Neumann boundaries are considered. Simulation examples are designed to verify the efficiency of the tree-cutting algorithm, the calculation's independency from the mesh orientation, and accuracy when modeling porous media that contain fractures with multiple intersections and different orientations. The simulation results show good agreement with available analytical solutions. Finally, the model is applied to cases that involve nine intersecting fractures and a complex network of 100 fractures, both of which achieve reasonable results. The new model is very practical for modeling flow in fractured porous media, even for a geometrically complex fracture network with large hydraulic conductivity contrasts between fractures and the matrix.

58 GEOSCIENCES↗
DOE OSTI2021

Generalized global symmetries of T[ M ] theories. Part I

We study reductions of 6d theories on a d-dimensional manifold Md, focusing on the interplay between symmetries, anomalies, and dynamics of the resulting (6 – d)-dimensional theory T[M d ]. We refine and generalize the notion of “polarization” to polarization on Md, which serves to fix the spectrum of local and extended operators in T[M d ]. Another important feature of theories T[M d ] is that they often possess higher-group symmetries, such as 2-group and 3-group symmetries. We study the origin of such symmetries as well as physical implications including symmetry breaking and symmetry enhancement in the renormalization group flow. To better probe the IR physics, we also investigate the ’t Hooft anomaly of 5d Chern-Simons matter theories. The present paper focuses on developing the general framework as well as the special case of d = 0 and 1, while an upcoming paper will discuss the case of d = 2, 3 and 4.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Data-Driven Modeling and Correction of Vehicle Dynamics

We develop a data-driven framework for learning and correcting nonautonomous vehicle dynamics. Physics-based vehicle models are often simplified for tractability and therefore exhibit inherent model-form uncertainty, motivating the need for data-driven correction. Moreover, nonautonomous dynamics are governed by time-dependent control inputs, which pose challenges in learning predictive models directly from temporal snapshot data. To address these, we reformulate the vehicle dynamics via a local parameterization of the time-dependent inputs, yielding a modified system composed ofa sequence of local parametric dynamical systems. Here, we approximate these parametric systems using two complementary approaches. First, we employ the dimension reduction and interpolation in parameter space (DRIPS) methodology to construct efficient linear surrogate models, equipped with lifted observable spaces and manifold-based operator interpolation. This enables data-efficient learning of vehicle models whose dynamics admit accurate linear representations in the lifted spaces. Second, for more strongly nonlinear systems, we employ flow map learning (FML), a deep neural network (DNN) approach that approximates the parametric evolution map without requiring special treatment of nonlinearities. We further extend FML with a transfer-learning-based model correction procedure, enabling the correction of misspecified prior models using only a sparse set of high-fidelity or experimental measurements, without assuming a prescribed form for the correction term. Through a suite of numerical experiments on unicycle, simplified bicycle, and slip-based bicycle models, we demonstrate that DRIPS offers robust and highly data-efficient learning of nonautonomous vehicle dynamics, while FML provides expressive nonlinear modeling and effective correction of model-form errors under severe data scarcity.

data-driven modeling↗
DOE OSTI2015

Resonant energy transfer between Eu luminescent sites and their local geometry in GaN

Eu-doped GaN is a solid state material with promising features for quantum manipulation. In this study, we investigate the population dynamics of Eu in ions in this system by resonant excitation. From differences in the emission related to transitions between the {sup 5}D{sub 0} and {sup 7}F{sub 2} manifold in the Eu ions, we can distinguish different luminescence sites and observe that a resonant energy transfer takes place between two of these sites which are in proximity of each other. The time constants related to this energy transfer are on the order of 100 μs. By using different substrates, the energy transfer efficiency could be strongly altered, and it is demonstrated that the coupling between ions has an out-of-plane character. Based on these results, a microscopic model of this combined center is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Dynamics of cosmic strings with higher-dimensional windings

We consider F-strings with arbitrary configurations in the Minkowski directions of a higher-dimensional spacetime, which also wrap and spin around S{sup 1} subcycles of constant radius in an arbitrary internal manifold, and determine the relation between the higher-dimensional and the effective four-dimensional quantities that govern the string dynamics. We show that, for any such configuration, the motion of the windings in the compact space may render the string effectively tensionless from a four-dimensional perspective, so that it remains static with respect to the large dimensions. Such a critical configuration occurs when (locally) exactly half the square of the string length lies in the large dimensions and half lies in the compact space. The critical solution is then seen to arise as a special case, in which the wavelength of the windings is equal to their circumference. As examples, long straight strings and circular loops are considered in detail, and the solutions to the equations of motion that satisfy the tensionless condition are presented. These solutions are then generalized to planar loops and arbitrary three-dimensional configurations. Under the process of dimensional reduction, in which higher-dimensional motion is equivalent to an effective worldsheet current (giving rise to a conserved charge), this phenomenon may be seen as the analogue of the tensionless condition which arises for superconducting and chiral-current carrying cosmic strings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Tunable rainbow light trapping in ultrathin resonator arrays

Abstract Rainbow light trapping in plasmonic devices allows for field enhancement of multiple wavelengths within a single device. However, many of these devices lack precise control over spatial and spectral enhancement profiles and cannot provide extremely high localised field strengths. Here we present a versatile, analytical design paradigm for rainbow trapping in nanogroove arrays by utilising both the groove-width and groove-length as tuning parameters. We couple this design technique with fabrication through multilayer thin-film deposition and focused ion beam milling, which enables the realisation of unprecedented feature sizes down to 5 nm and corresponding extreme normalised local field enhancements up to 10 3 . We demonstrate rainbow trapping within the devices through hyperspectral microscopy and show agreement between the experimental results and simulation. The combination of expeditious design and precise fabrication underpins the implementation of these nanogroove arrays for manifold applications in sensing and nanoscale optics.

42 ENGINEERING↗
DOE OSTI2020

Exploration of lattice Hamiltonians for functional and structural discovery via Gaussian process-based exploration–exploitation

Statistical physics models ranging from simple lattice to complex quantum Hamiltonians are one of the mainstays of modern physics that have allowed both decades of scientific discovery and provided a universal framework to understand a broad range of phenomena from alloying to frustrated and phase separated materials to quantum systems. Traditionally, exploration of the phase diagrams corresponding to multidimensional parameter spaces of Hamiltonians was performed using a combination of basic physical principles, analytical approximations, and extensive numerical modeling. However, exploration of complex multidimensional parameter spaces is subject to the classic dimensionality problem, and the behaviors of interest concentrated on low dimensional manifolds remain undiscovered. Here, we demonstrate that a combination of exploration and exploration–exploitation with Gaussian process modeling and Bayesian optimization allows effective exploration of the parameter space for lattice Hamiltonians and effectively maps the regions at which specific macroscopic functionalities or local structures are maximized. We argue that this approach is general and can be further extended well beyond the lattice Hamiltonians to effectively explore the parameter space of more complex off-lattice and dynamic models.

42 ENGINEERING↗
NASA NTRS1979

Effect of degree of fuel vaporization on emissions for a premixed-prevaporized combustor system

The impact of the degree of fuel vaporization upon emission from a flametube combustor was studied using an inlet air pressure of 3 x 10 to the 5th power pascals, inlet air temperatures of 600K and 700K, a reference velocity of 35 meters per second and equivalence ratios of .6 and .72 using Jet A fuel. Incoming air was preheated to temperatures from 600K to 700K by a nonvitiating preheater. Jet A fuel was injected into this airstream through two different fuel injectors manifolded together and mounted in series upstream of a watercooled preforated plate flameholder. The fuel-air mixture burned in a watercooled combustor section. Samples of the fuel-air mixture upstream of the flameholder were obtained for analysis to determine the local degree of fuel vaporization and the fuel-air ratio. Samples of the combustion products were analyzed to determine gaseous emissions. The effects of vaporization on carbon monoxide and nitric on carbon monoxide and nitric oxide emissions are presented.

Cooper, L. P.↗
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↗