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DOE OSTI2025

Collisionless zonal-flow dynamics in quasisymmetric stellarators

The linear collisionless plasma response to a zonal-density perturbation in quasisymmetric stellarators is studied, including the geodesic-acoustic-mode oscillations and the Rosenbluth–Hinton residual flow. While the geodesic-acoustic-mode oscillations in quasiaxisymmetric configurations are similar to tokamaks, they become non-existent in quasi-helically symmetric configurations when the effective safety factor in helical-angle coordinates is small. Compared with concentric-circular tokamaks, the Rosenbluth–Hinton residual is also found to be multiplied by a geometric factor $\mathcal {C}$ that arises from the flux-surface-averaged classical polarization. Using the near-axis-expansion framework, we derive an analytic expression for $\mathcal {C}$ , which varies significantly among different configurations. These analytic results are compared with numerical simulation results from the global gyrokinetic particle-in-cell code GTC, and good agreement with the theoretical Rosenbluth–Hinton residual level is achieved when the quasisymmetry error is small enough.

Zhu, Hongxuan (ORCID:0000000198446972)↗

DOE OSTI2024

Unleashed from constrained optimization: quantum computing for quantum chemistry employing generator coordinate inspired method

Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized eigenvalue problems through the Unitary Coupled Cluster (UCC) excitation generators. Inspired by the generator coordinate method, we employ these UCC excitation generators to construct non-orthogonal, overcomplete many-body bases, projecting the system Hamiltonian into an effective Hamiltonian, which bypasses issues such as barren plateaus that heuristic numerical minimizers often encountered in standard variational quantum eigensolver (VQE). Diverging from conventional quantum subspace expansion methods, we introduce an adaptive scheme that robustly constructs the many-body basis sets from a pool of the UCC excitation generators. This scheme supports the development of a hierarchical ADAPT quantum-classical strategy, enabling a balanced interplay between subspace expansion and ansatz optimization to address complex, strongly correlated quantum chemical systems cost-effectively, setting the stage for more advanced quantum simulations in chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A nonlinear journey from structural phase transitions to quantum annealing

Motivated by an exact mapping between equilibrium properties of a one-dimensional chain of quantum Ising spins in a transverse field (the transverse field Ising (TFI) model) and a two-dimensional classical array of particles in double-well potentials (the “$\phi$ 4 model”) with weak inter-chain coupling, we explore connections between the driven variants of the two systems. Here, we argue that coupling between the fundamental topological solitary waves in the form of kinks between neighboring chains in the classical $\phi$ 4 system is the analog of the competing effect of the transverse field on spin flips in the quantum TFI model. As an example application, we mimic simplified measurement protocols in a closed quantum model system by studying the classical $\phi$ 4 model subjected to periodic perturbations. This reveals memory/loss of memory and coherence/decoherence regimes, whose quantum analogs are essential in annealing phenomena. In particular, we examine regimes where the topological excitations control the thermal equilibration following perturbations. This paves the way for further explorations of the analogy between lower-dimensional linear quantum and higher-dimensional classical nonlinear systems.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2026

Neural posterior unfolding

Differential cross section measurements are the currency of scientific exchange in particle and nuclear physics. A key challenge for these analyses is the correction for detector distortions, known as deconvolution or unfolding. Binned unfolding of cross section measurements traditionally rely on the regularized inversion of the response matrix that represents the detector response, mapping pre-detector (`particle level') observables to post-detector (`detector level') observables. In this paper we introduce Neural Posterior Unfolding, a modern, Bayesian approach that leverages normalizing flows for unfolding. By using normalizing flows for neural posterior estimation, NPU offers several key advantages including implicit regularization through the neural network architecture, fast amortized inference that eliminates the need for repeated retraining, and direct access to the full uncertainty in the unfolded result. In addition to introducing NPU, we implement a classical Bayesian unfolding method called Fully Bayesian Unfolding (FBU) in modern Python so it can also be studied. These tools are validated on simple Gaussian examples and then tested on simulated jet substructure examples from the Large Hadron Collider (LHC). We find that the Bayesian methods are effective and worth additional development to be analysis ready for cross section measurements at the LHC and beyond.

Analysis and statistical methods↗

DOE OSTI2025

Nonvariational ADAPT algorithm for quantum simulations

We explore a nonvariational quantum state preparation approach combined with the ADAPT operator selection strategy in the application of preparing the ground state of a desired target Hamiltonian. In this algorithm, energy gradient measurements determine both the operators and the gate parameters in the quantum circuit construction. We compare this nonvariational algorithm with ADAPT-VQE and with feedback-based quantum algorithms in terms of the rate of energy reduction, the circuit depth, and the measurement cost in molecular simulation. We find that, despite using deeper circuits, this new algorithm reaches chemical accuracy at a similar measurement cost to ADAPT-VQE. Since it does not rely on a classical optimization subroutine, it may provide robustness against circuit parameter errors due to imperfect control or gate synthesis.

Tang'S, Ho Lun [Virginia Polytechnic Inst. and Sta↗

NASA NTRS1986

The origin of the moon and the single-impact hypothesis. I

One of the newer ideas regarding the origin of the moon is concerned with a single-impact hypothesis. It is pointed out that this theory has the advantage of overcoming most of the difficulties with the classical theories. The angular momentum of the earth-moon system can easily be obtained by varying the initial conditions of the impact. A series of three-dimensional numerical simulations of the collision between the earth and an object of about 1/10 its mass is presented. Different impact velocities, impact parameters, and initial internal energies are considered. Attention is given to assumptions, the equation of state, numerical techniques utilizing the momentum equation and the energy conservation equation, tests, and initial conditions and units.

Benz, W.↗

NASA NTRS1991

Structure of medium Mach number quasi-parallel shocks - Upstream and downstream waves

The transition from steady low-Mach-number to unsteady high-Mach-number quasi-parallel shocks was investigated by performing large-scale 1D hybrid code simulations at increasing Mach numbers. It was found that only at very low Mach number shocks the steepening is limited by upstream phase-standing whistlers, as predicted by the classical theory (Tidman and Northrop, 1968). In the intermediate region of Mach numbers between 1.5 and 3.5, a very diverse behavior is observed. Backstreaming ions generate fast magnetosonic waves which dominate the upstream, with wavelengths longer than phase-standing whistlers. At increasing Mach numbers, the phase and group velocities of the dominant waves are reduced until they point back toward the shock; when there is sufficient energy flux in these waves, they lead to unsteady shock behavior and eventually to shock reformation.

Krauss-Varban, D.↗

NASA NTRS2017

Evaluating the Stability of NASA's Space Launch System with Adaptive Augmenting Control

NASA's baseline Space Launch System (SLS) flight control system (FCS) design includes an adaptive augmenting control (AAC) component that modifies the attitude control system response to provide the classical gain-scheduled control architecture with additional performance and robustness. The NASA Engineering and Safety Center (NESC) teamed with the Space Launch System (SLS) Program to perform a comprehensive assessment of the stability and robustness of the FCS with AAC. This paper provides an overview of the approach, specific analysis techniques, and outcomes that were particularly relevant for the SLS Program. Multiple analysis techniques that specifically target the nonlinear AAC were commissioned as part of this assessment, which was completed outside of the Program's standard design analysis cycle. The following analyses were included, with each technique adding its own valuable insights: Lyapunov-based stability analysis, classical stability analysis with static AAC gain variations, circle criterion-based analysis of the FCS with a time-varying element, time-domain stability margin assessment, Monte Carlo simulations with expanded dispersions, and an extensive set of stressing cases. Several of the completed analyses focused on determining whether the inclusion of AAC introduced risk to the FCS, while others quantified the benefits of the adaptive augmentation.

Tannen S Vanzwieten↗

DOE OSTI2025

Investigation of post-breakup Coulomb acceleration using a trajectory model

Intermediate mass fragments ejected during the deexcitation of excited projectilelike fragments may promptly decay following ejection; the daughter particles that are subsequently produced are subject to interactions with the residual nucleus that affect final-state observables, a process herein referred to as post-breakup Coulomb acceleration. A simple classical Coulomb interaction model was used to study modification of 8 Be (2 + ), 5 Li (3/2 – ), 7 Li (7/2 – ), 7 Be (7/2 – ), and states in 12 B emitted following heavy-ion collisions of 28 Si + 12 C at 35 MeV/nucleon. Here, in contrast to previous work studying 8 Be (2 + ), excellent agreement between simulation and experiment was obtained using only Coulomb forces when either a Lorentzian or R-matrix line shape was used to describe the initial relative energy rather than a Gaussian. In consideration of the obtained results, improvements to the model and evaluation of experimental data are discussed as future directions, but it was concluded that the effects observed in the present data can be accurately described using only elements of classical mechanics and that the process is largely understood for a wide range of state lifetimes and mass and charge (a)symmetries.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1983

Multiaxial Cyclic Thermoplasticity Analysis with Besseling's Subvolume Method

A modification was formulated to Besseling's Subvolume Method to allow it to use multilinear stress-strain curves which are temperature dependent to perform cyclic thermoplasticity analyses. This method automotically reproduces certain aspects of real material behavior important in the analysis of Aircraft Gas Turbine Engine (AGTE) components. These include the Bauschinger effect, cross-hardening, and memory. This constitutive equation was implemented in a finite element computer program called CYANIDE. Subsequently, classical time dependent plasticity (creep) was added to the program. Since its inception, this program was assessed against laboratory and component testing and engine experience. The ability of this program to simulate AGTE material response characteristics was verified by this experience and its utility in providing data for life analyses was demonstrated. In this area of life analysis, the multiaxial thermoplasticity capabilities of the method have proved a match for the actual AGTE life experience.

Mcknight, R. L.↗

NASA NTRS1989

Interaction dynamics of multiple autonomous mobile robots in bounded spatial domains

A general navigation strategy for multiple autonomous robots in a bounded domain is developed analytically. Each robot is modeled as a spherical particle (i.e., an effective spatial domain about the center of mass); its interactions with other robots or with obstacles and domain boundaries are described in terms of the classical many-body problem; and a collision-avoidance strategy is derived and combined with homing, robot-robot, and robot-obstacle collision-avoidance strategies. Results from homing simulations involving (1) a single robot in a circular domain, (2) two robots in a circular domain, and (3) one robot in a domain with an obstacle are presented in graphs and briefly characterized.

Wang, P. K. C.↗

NASA NTRS2001

Quantum Mechanical Study of Nanoscale MOSFET

The steady state characteristics of MOSFETS that are of practical Interest are the drive current, off-current, dope of drain current versus drain voltage, and threshold voltage. In this section, we show that quantum mechanical simulations yield significantly different results from drift-diffusion based methods. These differences arise because of the following quantum mechanical features: (I) polysilicon gate depletion in a manner opposite to the classical case (II) dependence of the resonant levels in the channel on the gate voltage, (III) tunneling of charge across the gate oxide and from source to drain, (IV) quasi-ballistic flow of electrons. Conclusions dI/dV versus V does not increase in a manner commensurate with the increase in number of subbands. - The increase in dI/dV with bias is much smaller then the increase in the number of subbands - a consequence of bragg reflection. Our calculations show an increase in transmission with length of contact, as seen in experiments. It is desirable for molecular electronics applications to have a small contact area, yet large coupling. In this case, the circumferential dependence of the nanotube wave function dictates: - Transmission in armchair tubes saturates around unity - Transmission in zigzag tubes saturates at two.

Svizhenko, Alexei↗

NASA NTRS2003

Observations of the Geopause at the Equatorial Magnetopause: Density and Temperature

Magnetic flux tubes containing plasmaspheric ion density and composition have been observed in the region between the classical plasmapause and the magnetopause. New observations show that these ion distributions exist at the equatorial, post-noon magnetopause. Comparison to observations of similar distributions at geosynchronous orbit and to simulations leads to the conclusion that these ions are convected from these regions to the magnetopause. This represents an extension of the geopause to the outer edge of the magnetosphere on the dayside. The presence of ion densities > 10 cu cm in this region must have profound impact on the nature of plasma processes that occur there.

Chandler, M. O.↗

NASA NTRS2003

Turbulent Plane Wakes Subjected to Successive Strains

Six direct numerical simulations of turbulent time-evolving strained plane wakes have been examined to investigate the response of a wake to successive irrotational plane strains of opposite sign. The orientation of the applied strain field has been selected so that the flow is the time-developing analogue of a spatially developing wake evolving in the presence of either a favourable or an adverse streamwise pressure gradient. The magnitude of the applied strain rate a is constant in time t until the total strain e(sup at) reaches about four. At this point, a new simulation is begun with the sign of the applied strain being reversed (the original simulation is continued as well). When the total strain is reduced back to its original value of one, yet another simulation is begun with the sign of the strain being reversed again back to its original sign. This process is done for both initially "favourable" and initially "adverse" strains, providing simulations for each of these strain types from three different initial conditions. The evolution of the wake mean velocity deficit and width is found to be very similar for all the adversely strained cases, with both measures rapidly achieving exponential growth at the rate associated with the cross-stream expansive strain e(sup at). In the "favourably" strained cases, the wake widths approach a constant and the velocity deficits ultimately decay rapidly as e(sup -2at). Although all three of these cases do exhibit the same asymptotic exponential behaviour, the time required to achieve this is longer for the cases that have been previously adversely strained (by at approx. equals 1). These simulations confirm the generality of the conclusions drawn in Rogers (2002) regarding the response of plane wakes to strain. The evolution of strained wakes is not consistent with the predictions of classical self-similar analysis; a more general equilibrium similarity solution is required to describe the results. At least for the cases considered here, the wake Reynolds number and the ratio of the turbulent kinetic energy to the square of the wake mean velocity deficit are determined nearly entirely by the total strain. For these measures the order in which the strains are applied does not matter and the changes brought about by the strain are nearly reversible. The wake mean velocity deficit and width, on the other hand, differ by about a factor of three when the total strain returns to one, depending on whether the wake was first "favourably" or "adversely" strained. The strain history is important for predicting the evolution of these quantities.

Rogers, Michael M.↗

NASA NTRS2008

Spatial and Temporal Low-Dimensional Models for Fluid Flow

A document discusses work that obtains a low-dimensional model that captures both temporal and spatial flow by constructing spatial and temporal four-mode models for two classic flow problems. The models are based on the proper orthogonal decomposition at two reference Reynolds numbers. Model predictions are made at an intermediate Reynolds number and compared with direct numerical simulation results at the new Reynolds number.

Kalb, Virginia↗

NASA NTRS2012

Implementation of Finite Volume based Navier Stokes Algorithm Within General Purpose Flow Network Code

This paper describes a finite volume based numerical algorithm that allows multi-dimensional computation of fluid flow within a system level network flow analysis. There are several thermo-fluid engineering problems where higher fidelity solutions are needed that are not within the capacity of system level codes. The proposed algorithm will allow NASA's Generalized Fluid System Simulation Program (GFSSP) to perform multi-dimensional flow calculation within the framework of GFSSP s typical system level flow network consisting of fluid nodes and branches. The paper presents several classical two-dimensional fluid dynamics problems that have been solved by GFSSP's multi-dimensional flow solver. The numerical solutions are compared with the analytical and benchmark solution of Poiseulle, Couette and flow in a driven cavity.

Schallhorn, Paul↗

DOE OSTI2025

Building a new multiphysics workflow in MOOSE: application to tritium migration, trapping and advection in TMAP8

Fusion devices are anticipated to produce and consume several kilograms of tritium per year. This rare fuel resource is both highly mobile and radioactive, making tracking inventories a priority for operation and safety. The fusion safety program at the Idaho National Laboratory has been developing the Tritium Migration and Analysis Program (TMAP), of which the latest version is a MOOSE-based application. TMAP8 is verified against its predecessors and possesses additional multi-dimensional tritium migration modeling capabilities. As we extend its capabilities towards both whole device (in multiple dimensions) and whole plant (with multiple components) simulations, the syntax of inputs must become compact, descriptive, compatible with quality assurance processes, and as error-proof as achievable. The new Physics system developed MOOSE can set up equations and instantiating them on plant components. The system permits the automatic definition of complex discretization with a consistency between object parameters achieved programmatically. The Physics system can currently instantiate the equations for heat conduction and Navier Stokes weakly compressible flow. In MOOSE-terms, it automates the definition of kernels, boundary conditions, and several core and helper materials and fields. As part of this effort, Physics classes were developed for tritium migration, trapping and advection within either a multi-dimensional Navier Stokes fluid dynamics simulation, or a 1D thermal hydraulics piping system. In this presentation, we will showcase the new syntax, its application to several verification and validation cases which were already studied using the classical TMAP8 syntax, and a demonstration of the new coupling capabilities for the migration of tritium into blanket coolant channels and the subsequent advection into the coolant loop.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Hidden Rotation Symmetry of the Jordan–Wigner Transformation and Its Application to Measurement in Quantum Computation

Using a global rotation by 𝜃 about the z-axis in the spin sector of the Jordan–Wigner transformation rotates Pauli matrices 𝑋̂ and 𝑌̂ in the 𝑥−𝑦 -plane, while it adds a global complex phase to fermionic quantum states that have a fixed number of particles. With the right choice of angles, this relates expectation values of Pauli strings containing products of 𝑋̂ and 𝑌̂ to different products, which can be employed to reduce the number of measurements needed when simulating fermionic systems on a quantum computer. Here, we derive this symmetry and show how it can be applied to systems in Physics and Chemistry that involve Hamiltonians with only single-particle (hopping) and two-particle (interaction) terms. We also discuss the consequences of this for finding efficient measurement circuits in variational ground state preparation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗