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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mean Flow from Phase Averages in the 2D Boussinesq Equations

The atmosphere and ocean are described by highly oscillatory PDEs that challenge both our understanding of their dynamics and their numerical approximation. This paper presents a preliminary numerical study of one type of phase averaging applied to mean flows in the 2D Boussinesq equations that also has application to numerical methods. The phase averaging technique, well-known in dynamical systems theory, relies on a mapping using the exponential operator, and then an averaging over the phase. The exponential operator has connections to the Craya–Herring basis pioneered by Jack Herring to study the fluid dynamics of oscillatory, nonlinear fluid dynamics. In this paper, we perform numerical experiments to study the effect of this averaging technique on the time evolution of the solution. We explore its potential as a definition for mean flows. We also show that, as expected from theory, the phase-averaging method can reduce the magnitude of the time rate of change in the PDEs, making them potentially suitable for time stepping methods.

Wingate, Beth A.↗
DOE OSTI2025

Controlled gate networks: theory and application to eigenvalue estimation

We introduce a new scheme for quantum circuit design called controlled gate networks. Rather than trying to reduce the complexity of individual unitary operations, the new strategy is to toggle between all of the unitary operations needed with the fewest number of gates. We present the general theory of controlled gate networks and show that, under quite general conditions, it can significantly reduce the number of two-qubit gates needed to produce linear combinations of unitary operators. The first example we consider is a variational subspace calculation for a two-qubit system. The second example is estimating the eigenvalues of a two-qubit Hamiltonian via the rodeo algorithm (Choi et al. in Phys Rev Lett 127(4):040505, 2021. https://doi.org/10.1103/PhysRevLett.127.040505) using operators that we call controlled reversal gates. We use the Quantinuum H1-2 and IBM Perth devices to realize the quantum circuits. The third example is the application of controlled gate networks to the controlled time evolution of a free nucleon on a three-dimensional lattice. For all of the examples, we show very substantial reductions in the number of two-qubit gates required. Our work demonstrates that controlled gate networks are a useful tool for reducing gate complexity in quantum algorithms for quantum many-body problems such as those relevant to nuclear physics.

Bee-Lindgren, Max [Georgia Institute of Technology↗
NASA NTRS1974

Theory and comparison with tests of two full-scale proprotors

A nine degrees-of-freedom theoretical model was developed for investigations of the dynamics of a proprotor operating in high inflow axial flight on a cantilever wing. The theory is described, and the results of the analysis are presented for two proprotor configurations: a gimballed, stiff-inplane rotor, and a hingeless, soft-inplane rotor. The influence of various elements of the theory are discussed, including the modeling used for the blade and wing aerodynamics, and the influence of the rotor lag degree of freedom. The results from full-scale tests of the two proprotors are presented and compared with the theoretical results.

Johnson, W.↗
DOE OSTI2024

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.↗
DOE OSTI2020

Soft de Sitter Effective Theory

Calculating the quantum evolution of a de Sitter universe on superhorizon scales is notoriously difficult. To address this challenge, we introduce the Soft de Sitter Effective Theory (SdSET). This framework holds for superhorizon modes whose comoving momentum is far below the UV scale, which is set by the inverse comoving horizon. The SdSET is formulated using the same approach that yields the Heavy Quark Effective Theory. The degrees of freedom that capture the long wavelength dynamics are identified with the growing and decaying solutions to the equations of motion. The operator expansion is organized using a power counting scheme, and loops can be regulated while respecting the low energy symmetries. For massive quantum fields in a fixed de Sitter background, power counting implies that all interactions beyond the horizon are irrelevant. Alternatively, if the fields are very light, the leading interactions are at most marginal, and resumming the associated logarithms using (dynamical) renormalization group techniques yields the evolution equation for canonical stochastic inflation. The SdSET is also applicable to models where gravity is dynamical, including inflation. In this case, diffeomorphism invariance ensures that all interactions are irrelevant, trivially implying the all-orders conservation of adiabatic density fluctuations and gravitational waves. We briefly touch on the application to slow-roll eternal inflation by identifying novel relevant operators. This work serves to demystify many aspects of perturbation theory outside the horizon, and has a variety of applications to problems of cosmological interest.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Non-chiral vertex operator algebra associated to Lorentzian lattices and Narain CFTs

Frenkel, Lepowsky, and Meurman constructed a vertex operator algebra (VOA) associated to any even, integral, Euclidean lattice. In the language of physics, these are examples of chiral conformal field theories (CFT). In this paper, we define non-chiral vertex operator algebra and some associated notions. We then give a construction of a non-chiral VOA associated to an even, integral, Lorentzian lattice and construct their irreducible modules. We obtain the moduli space of such modular invariant non-chiral CFTs based on even, self-dual Lorentzian lattices of signature (m,n) ( m , n ) assuming the validity of a technical result about automorphisms of the lattice. We finally show that Narain conformal field theories in physics are examples of non-chiral VOA. Our formalism helps us to identify the chiral algebra of Narain CFTs in terms of a particular sublattice and give us the decomposition of its partition function into sum of characters.

Singh, Ranveer Kumar (ORCID:000000026385704X)↗
DOE OSTI2022

Approximate symmetries in d = 4 CFTs with an Einstein gravity dual

By applying the stress-tensor-scalar operator product expansion (OPE) twice, we search for algebraic structures in d = 4 conformal field theories (CFTs) with a pure Einstein gravity dual. We find that a rescaled mode operator defined by an integral of the stress tensor T ++ on a d = 2 plane satisfies a Virasoro-like algebra when the dimension of the scalar is large. The structure is enhanced to include a Kac-Moody-type algebra if we incorporate the T -- component. In our scheme, the central terms are finite. It remains challenging to directly compute the stress-tensor sector of d = 4 scalar four-point functions at large central charge, which, based on holography and bootstrap methods, were recently shown to have a Virasoro/ $\mathcal{W}$-algebra vacuum block-like structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Quantum algorithms for open lattice field theory

Certain aspects of some unitary quantum systems are well described by evolution via a non-Hermitian effective Hamiltonian, as in the Wigner-Weisskopf theory for spontaneous decay. Conversely, any non-Hermitian Hamiltonian evolution can be accommodated in a corresponding unitary system + environment model via a generalization of Wigner-Weisskopf theory. This demonstrates the physical relevance of novel features such as exceptional points in quantum dynamics, and opens up avenues for studying many-body systems in the complex plane of coupling constants. In the case of lattice field theory, sparsity lends these channels the promise of efficient simulation on standardized quantum hardware. We thus consider quantum operations that correspond to Suzuki-Lie-Trotter approximation of lattice field theories undergoing nonunitary time evolution, with potential applicability to studies of spin or gauge models at finite chemical potential, with topological terms, to quantum phase transitions—a range of models with sign problems. We develop non-Hermitian quantum circuits and explore their promise on a benchmark, the quantum one-dimensional Ising model with complex longitudinal magnetic field, showing that observables can probe the Lee-Yang edge singularity. The development of attractors past critical points in the space of complex couplings indicates a potential for study on near-term noisy hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

An apologia for islands

Entanglement islands have played a key role in the recent derivation of the Page curve and other progress on the black hole information problem. Arising from the inclusion of connected wormhole saddles in a gravitational replica trick, islands signal that degrees of freedom in the black hole interior are not microscopically independent of the exterior Hawking radiation. Islands were originally discovered in the context of AdS/CFT coupled to an external, nongravitating reservoir, where the coupling gives graviton excitations an anomalous boundary scaling dimension (or “mass”). It has been claimed in the literature that this mass is crucial for the existence of islands and even the Page curve itself. In this paper, however, we explain how entanglement islands can also appear in setups with massless gravitons and no external reservoir, giving a number of examples including the entanglement wedges of boundary CFT regions, of radiation at null infinity in asymptotically flat spacetimes, and of radiation inside a semiclassical but gravitating spacetime. In each case, the Page curve is physically observable and can be determined with sufficiently careful experiments on many copies of the black hole. We give general arguments for the existence of gauge-invariant operators in gravity which are compactly supported to all orders in perturbation theory (whenever no isometries of the background spacetime exist) and refine a recently-proposed explicit construction of such operators. When applied to islands, these results — together with entanglement wedge reconstruction — guarantee that semiclassical operators in the island can be approximated by nonperturbative operators on the Hawking radiation.

AdS-CFT Correspondence↗
DOE OSTI2022

Scattering strings off quantum extremal surfaces

We consider a Hayden & Preskill like setup for both maximally chaotic and sub-maximally chaotic quantum field theories. We act on the vacuum with an operator in a Rindler like wedge R and transfer a small subregion I of R to the other wedge. The chaotic scrambling dynamics of the QFT Rindler time evolution reveals the information in the other wedge. The holographic dual of this process involves a particle excitation falling into the bulk and crossing into the entanglement wedge of the complement to r = R\I. With the goal of studying the locality of the emergent holographic theory we compute various quantum information measures on the boundary that tell us when the particle has entered this entanglement wedge. In a maximally chaotic theory, these measures indicate a sharp transition where the particle enters the wedge exactly when the insertion is null separated from the quantum extremal surface for r. For sub-maximally chaotic theories, we find a smoothed crossover at a delayed time given in terms of the smaller Lyapunov exponent and dependent on the time-smearing scale of the probe excitation. The information quantities that we consider include the full vacuum modular energy R\I as well as the fidelity between the state with the particle and the state without. Along the way, we find a new explicit formula for the modular Hamiltonian of two intervals in an arbitrary 1+1 dimensional CFT to leading order in the small cross ratio limit. We also give an explicit calculation of the Regge limit of the modular flowed chaos correlator and find examples which do not saturate the modular chaos bound. Finally, we discuss the extent to which our results reveal properties of the target of the probe excitation as a “stringy quantum extremal surface” or simply quantify the probe itself thus giving a new approach to studying the notion of longitudinal string spreading.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

Theory and comparison with tests of two full-scale proprotors

A nine-degrees-of-freedom theoretical model has been developed for investigations of the dynamics of a prop rotor operating in high inflow axial flight on a cantilever wing. The theory is described, and the results of the analysis are presented for two prop rotor configurations: a gimbaled, stiff in-plane rotor, and a hingeless, soft in-plane rotor. The influence of various elements of the theory is discussed, including the modeling used for the blade and wing aerodynamics and the influence of the rotor lag degree of freedom. The results from full-scale tests of these two prop rotors are presented and compared with the theoretical results.

Johnson, W.↗
DOE OSTI2026

Ripening of Rh Nanoparticle Catalysts in Reverse Water–Gas Shift via a Data-Driven Model Combining Physics, Theory, and Experiment

Degradation via sintering is an ongoing challenge that impedes the broad commercial success of supported metallic nanoparticle catalysts. To mitigate degradation via informed catalyst design and process operations, here we aim to disambiguate the underlying mechanisms of sintering by combining theory and experiment in a quantitative framework. While mechanistic sintering models exist, they only model a single sintering pathway, even though multiple sintering mechanisms can occur simultaneously or dominate at different stages of the process. Data-driven machine learning models have emerged as a means to represent complex processes through data regression. However, machine learning models have very large data needs and lack mechanistic insights due to their black-box encoding. To develop an interpretive model of catalyst degradation via sintering, we constructed a hybrid model combining mechanistic “physics-based” models and data-driven methods to obtain both reliable predictions and mechanistic insights regarding experimentally observed sintering phenomena. Focusing on nanoparticle sintering in the Rh–TiO 2 catalyst for the reverse water–gas shift (RWGS) reaction, the hybrid model couples a mechanistic term for Ostwald ripening with energy values calculated via density functional theory (DFT) with a parametric, data-driven discrepancy function term for unmodeled mechanisms. The hybrid model is trained using Bayesian inference with data collected from small-angle X-ray scattering (SAXS) in situ experiments wherein average nanoparticle diameter versus time was measured at three relevant operating temperatures. The calibrated hybrid model results show that an Ostwald ripening-only model parameterized with fixed DFT energies does not fully capture the time and temperature dependence of the SAXS-observed sintering kinetics, and that an additional functional contribution, or DFT energy calibration, is required to reconcile simulation and experiment. Analysis of the hybrid-model error confirms that the hybrid model outperforms both the purely mechanistic and purely data-driven alternatives in terms of expected predictive accuracy for time-evolving average particle sizes. Furthermore, the results support the hypothesis that the Ostwald ripening mechanism is less important for explaining the sintering phenomena as operating temperature increases under an assumed fixed DFT parameterization. This could be explained in one of two ways: either latent, unmodeled sintering mechanisms dominate at higher temperatures, or the DFT uncertainty increases with temperature. The proposed modeling approach directly links theory to experiments and simulations via a statistical hybrid modeling framework and can be extended to other catalytic systems to improve predictive models and mechanistic understanding.

Bayesian hybrid modeling↗
DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. II. Single-baryon β-decay in real time

Here, a framework for quantum simulations of real-time weak decays of hadrons and nuclei in a two-flavor lattice theory in one spatial dimension is presented. A single generation of the Standard Model is found to require 16 qubits per spatial lattice site after mapping to spin operators via the Jordan-Wigner transformation. Both quantum chromodynamics and flavor-changing weak interactions are included in the dynamics, the latter through four-Fermi effective operators. Quantum circuits that implement time evolution in this lattice theory are developed and run on Quantinuum’s H1-1 20-qubit trapped ion system to simulate the β-decay of a single baryon on one lattice site. These simulations include the initial state preparation and are performed for both one and two Trotter time steps. The potential intrinsic error-correction properties of this type of lattice theory are discussed, and the leading lattice Hamiltonian required to simulate 0νββ-decay of nuclei induced by a neutrino Majorana mass term is provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2014

Application of Fault Management Theory to the Quantitative Selection of a Launch Vehicle Abort Trigger Suite

The theory of System Health Management (SHM) and of its operational subset Fault Management (FM) states that FM is implemented as a "meta" control loop, known as an FM Control Loop (FMCL). The FMCL detects that all or part of a system is now failed, or in the future will fail (that is, cannot be controlled within acceptable limits to achieve its objectives), and takes a control action (a response) to return the system to a controllable state. In terms of control theory, the effectiveness of each FMCL is estimated based on its ability to correctly estimate the system state, and on the speed of its response to the current or impending failure effects. This paper describes how this theory has been successfully applied on the National Aeronautics and Space Administration's (NASA) Space Launch System (SLS) Program to quantitatively estimate the effectiveness of proposed abort triggers so as to select the most effective suite to protect the astronauts from catastrophic failure of the SLS. The premise behind this process is to be able to quantitatively provide the value versus risk trade‐off for any given abort trigger, allowing decision makers to make more informed decisions. All current and planned crewed launch vehicles have some form of vehicle health management system integrated with an emergency launch abort system to ensure crew safety. While the design can vary, the underlying principle is the same: detect imminent catastrophic vehicle failure, initiate launch abort, and extract the crew to safety. Abort triggers are the detection mechanisms that identify that a catastrophic launch vehicle failure is occurring or is imminent and cause the initiation of a notification to the crew vehicle that the escape system must be activated. While ensuring that the abort triggers provide this function, designers must also ensure that the abort triggers do not signal that a catastrophic failure is imminent when in fact the launch vehicle can successfully achieve orbit. That is, the abort triggers must have low false negative rates to be sure that real crew‐threatening failures are detected, and also low false positive rates to ensure that the crew does not abort from non‐crew‐threatening launch vehicle behaviors. The analysis process described in this paper is a compilation of over six years of lessons learned and refinements from experiences developing abort triggers for NASA's Constellation Program (Ares I Project) and the SLS Program, as well as the simultaneous development of SHM/FM theory. The paper will describe the abort analysis concepts and process, developed in conjunction with SLS Safety and Mission Assurance (S&MA) to define a common set of mission phase, failure scenario, and Loss of Mission Environment (LOME) combinations upon which the SLS Loss of Mission (LOM) Probabilistic Risk Assessment (PRA) models are built. This abort analysis also requires strong coordination with the Multi‐Purpose Crew Vehicle (MPCV) and SLS Structures and Environments (STE) to formulate a series of abortability tables that encapsulate explosion dynamics over the ascent mission phase. The design and assessment of abort conditions and triggers to estimate their Loss of Crew (LOC) Benefits also requires in‐depth integration with other groups, including Avionics, Guidance, Navigation and Control(GN&C), the Crew Office, Mission Operations, and Ground Systems. The outputs of this analysis are a critical input to SLS S&MA's LOC PRA models. The process described here may well be the first full quantitative application of SHM/FM theory to the selection of a sensor suite for any aerospace system.

Lo, Yunnhon↗
NASA NTRS2001

Fully Coupled Micro/Macro Deformation, Damage, and Failure Prediction for SiC/Ti-15-3 Laminates

The deformation, failure, and low cycle fatigue life of SCS-6/Ti-15-3 composites are predicted using a coupled deformation and damage approach in the context of the analytical generalized method of cells (GMC) micromechanics model. The local effects of inelastic deformation, fiber breakage, fiber-matrix interfacial debonding, and fatigue damage are included as sub-models that operate on the micro scale for the individual composite phases. For the laminate analysis, lamination theory is employed as the global or structural scale model, while GMC is embedded to operate on the meso scale to simulate the behavior of the composite material within each laminate layer. While the analysis approach is quite complex and multifaceted, it is shown, through comparison with experimental data, to be quite accurate and realistic while remaining extremely efficient.

Bednarcyk, Brett A.↗
NASA NTRS1987

An investigation of transitional management problems for the NSTS

Analysis and recommendations were provided to the National Space Transportation System (NSTS) on managing the transition from a research and development (R/D) structure to an operational structure. Summaries of published literature on the theory and applications of transition, or change management, and the results of interviews with additional industry personnel whose organizations either have gone through or are now going through change are contained. The issues of flight rates and the flight decision are addressed. The use of a computer simulation model to analyze the effect of varying different parameters on the flight rate was also discussed. The issue of NASA's changing demographics was examined and why this may be a cause for concern. The impact of the whole shuttle system structure on the Challenger accident was presented along with the highlights of the Rogers Commission Report. The proposed reorganization of the NSTS management structure is discussed and how this transition from R/D to operations can be performed.

Hunsucker, John L.↗