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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quasiclassical sampling and Wigner sampling of initial vibrational coordinates and momenta for polyatomic molecules in Monte Carlo molecular dynamics simulations

In a quasiclassical trajectory simulation, the vibrational modes are initialised with quantised vibrational energies, but vibrational phases are sampled by Monte Carlo. This requires an algorithm to assign coordinates and momenta to the various atoms. In this work, we present two methods for implementing this for nonrotating polyatomic molecules, namely, fixed-energy vibrational-state-selected initial conditions and thermal initial conditions. We also present a method for initiating classical trajectories with a ground-state Wigner distribution. These vibrational treatments are sufficient to initialise trajectories for unimolecular processes, and we also show how they can be applied to simulate bimolecular collision processes. The treatments of unimolecular and bimolecular collision processes are available in two Python codes called wigner_state_selected.py and bimolecular_collision.py, respectively, which will generate initial condition files that are recognisable by the SHARC and SHARC-MN computer programs for dynamics calculations. Both codes are available as standalone programs, as well as being included in SHARC-MN, and they will be included in future versions of SHARC. Here, the methods implemented in these codes are mostly also available in the ANT computer program, and those that are not available in ANT will be incorporated in future versions of ANT.

Wigner distribution↗
DOE OSTI2013

AN ACCRETION MODEL FOR THE ANOMALOUS X-RAY PULSAR 4U 0142+61

We propose that the quiescent emission of anomalous X-ray pulsars/soft gamma-ray repeaters (AXPs/SGRs) is powered by accretion from a fallback disk, requiring magnetic dipole fields in the range 10{sup 12}-10{sup 13} G, and that the luminous hard tails of their X-ray spectra are produced by bulk-motion Comptonization in the radiative shock near the bottom of the accretion column. This radiation escapes as a fan beam, which is partly absorbed by the polar cap photosphere, heating it up to relatively high temperatures. The scattered component and the thermal emission from the polar cap form a polar beam. We test our model on the well-studied AXP 4U 0142+61, whose energy-dependent pulse profiles show double peaks, which we ascribe to the fan and polar beams. The temperature of the photosphere (kT {approx} 0.4 keV) is explained by the heating effect. The scattered part forms a hard component in the polar beam. We suggest that the observed high temperatures of the polar caps of AXPs/SGRs, compared with other young neutron stars, are due to the heating by the fan beam. Using beaming functions for the fan beam and the polar beam and taking gravitational bending into account, we fit the energy-dependent pulse profiles and obtain the inclination angle and the angle between the spin axis and the magnetic dipole axis, as well as the height of the radiative shock above the stellar surface. We do not explain the high-luminosity bursts, which may be produced by the classical magnetar mechanism operating in super-strong multipole fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ANDROMEDA DWARFS IN LIGHT OF MODIFIED NEWTONIAN DYNAMICS

We compare the recently published velocity dispersions for 17 Andromeda dwarf spheroidals with estimates of the modified Newtonian dynamics predictions, based on the luminosities of these dwarfs, with reasonable stellar mass-to-light values and no dark matter. We find that the two are consistent within the uncertainties. We further predict the velocity dispersions of another 10 dwarfs for which only photometric data are currently available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

INTO THE LAIR: GRAVITATIONAL-WAVE SIGNATURES OF DARK MATTER

The nature and properties of dark matter (DM) are both outstanding issues in physics. Besides clustering in halos, the universal character of gravity implies that self-gravitating compact DM configurations-predicted by various models-might be spread throughout the universe. Their astrophysical signature can be used to probe fundamental particle physics, or to test alternative descriptions of compact objects in active galactic nuclei. Here, we discuss the most promising dissection tool of such configurations: the inspiral of a compact stellar-size object and consequent gravitational-wave (GW) emission. The inward motion of this ''test probe'' encodes unique information about the nature of the supermassive configuration. When the probe travels through some compact region we show, within a Newtonian approximation, that the quasi-adiabatic inspiral is mainly driven by DM accretion and by dynamical friction, rather than by radiation reaction. When accretion dominates, the frequency and amplitude of the GW signal produced during the latest stages of the inspiral are nearly constant. In the exterior region we study a model in which the inspiral is driven by GW and scalar-wave emission, described at a fully relativistic level. Resonances in the energy flux appear whenever the orbital frequency matches the effective mass of the DM particle, corresponding to the excitation of the central object's quasinormal frequencies. Unexpectedly, these resonances can lead to large dephasing with respect to standard inspiral templates, to such an extent as to prevent detection with matched filtering techniques. We discuss some observational consequences of these effects for GW detection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Field-induced canting of magnetic moments in GdCo 5 at finite temperature: first-principles calculations and high-field measurements

Here, we present calculations and experimental measurements of the temperature-dependent magnetization of a single crystal of GdCo 5 in magnetic fields of order 60 T. At zero temperature the calculations, based on density-functional theory in the disordered-local-moment picture, predict a field-induced transition from an antiferromagnetic to a canted alignment of Gd and Co moments at 46.1 T. At higher temperatures the calculations find this critical field to increase along with the zero-field magnetization. The experimental measurements observe this transition to occur between 44-48 T at 1.4 K. Up to temperatures of at least 100 K, the experiments continue to observe the transition; however, at variance with the calculations, no strong temperature dependence of the critical field is apparent. We assign this difference to the inaccurate description of the zero-field magnetization of the calculations at low temperatures, due to the use of classical statistical mechanics. Correcting for this effect, we recover a consistent description of the high-field magnetization of GdCo 5 from theory and experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Interactions of magnetized plasma flows in pulsed-power driven experiments

A supersonic flow of magnetized plasma is produced by the application of a 1 MA-peak, 500 ns current pulse to a cylindrical arrangement of parallel wires, known as an inverse wire array. The plasma flow is produced by the J x B acceleration of the ablated wire material, and a magnetic field of several Tesla is embedded at source by the driving current. This setup has been used for a variety of experiments investigating the interactions of magnetized plasma flows. In experiments designed to investigate magnetic reconnection, the collision of counter-streaming flows, carrying oppositely directed magnetic fields, leads to the formation of a reconnection layer in which we observe ions reaching temperatures much greater than predicted by classical heating mechanisms. The breakup of this layer under the plasmoid instability is dependent on the properties of the inflowing plasma, which can be controlled by the choice of the wire array material. In other experiments, magnetized shocks were formed by placing obstacles in the path of the magnetized plasma flow. The pile-up of magnetic flux in front of a conducting obstacle produces a magnetic precursor acting on upstream electrons at the distance of the ion inertial length. This precursor subsequently develops into a steep density transition via ion-electron fluid decoupling. Obstacles which possess a strong private magnetic field affect the upstream flow over a much greater distance, providing an extended bow shock structure. Finally, in the region surrounding the obstacle the magnetic pressure holds off the flow, forming a void of plasma material, analogous to the magnetopause around planetary bodies with self-generated magnetic fields.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Quantum decoherence during inflation from gravitational nonlinearities

We study the inflationary quantum-to-classical transition for the adiabatic curvature perturbation ζ due to quantum decoherence, focusing on the role played by squeezed-limit mode couplings. We evolve the quantum state Ψ in the Schrödinger picture, for a generic cubic coupling to additional environment degrees of freedom. Focusing on the case of minimal gravitational interactions, we find the evolution of the reduced density matrix for a given long-wavelength fluctuation by tracing out the other (mostly shorter-wavelength) modes of ζ as an environment. We show that inflation produces phase oscillations in the wave functional Ψ[ζ(x)], which suppress off-diagonal components of the reduced density matrix, leaving a diagonal mixture of different classical configurations. Gravitational nonlinearities thus provide a minimal mechanism for generating classical stochastic perturbations from inflation. We identify the time when decoherence occurs, which is delayed after horizon crossing due to the weak coupling, and find that Hubble-scale modes act as the decohering environment. We also comment on the observational relevance of decoherence and its relation to the squeezing of the quantum state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Watch and learn—a generalized approach for transferrable learning in deep neural networks via physical principles

Transfer learning refers to the use of knowledge gained while solving a machine learning task and applying it to the solution of a closely related problem. Such an approach has enabled scientific breakthroughs in computer vision and natural language processing where the weights learned in state-of-the-art models can be used to initialize models for other tasks which dramatically improve their performance and save computational time. Here we demonstrate an unsupervised learning approach augmented with basic physical principles that achieves fully transferrable learning for problems in statistical physics across different physical regimes. By coupling a sequence model based on a recurrent neural network to an extensive deep neural network, we are able to learn the equilibrium probability distributions and inter-particle interaction models of classical statistical mechanical systems. Our approach, distribution-consistent learning, DCL, is a general strategy that works for a variety of canonical statistical mechanical models (Ising and Potts) as well as disordered interaction potentials. Using data collected from a single set of observation conditions, DCL successfully extrapolates across all temperatures, thermodynamic phases, and can be applied to different length-scales. This constitutes a fully transferrable physics-based learning in a generalizable approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Extraordinary frequency stabilization by resonant nonlinear mode coupling

Here, we show that a self-sustained oscillator with a frequency-selective element operating with two nonlinearly coupled modes can achieve a level of frequency stability well beyond that available using single-mode operation. The system of interest consists of a self-sustained oscillator based on a nonlinear primary mode that is coupled via an internal resonance to a passive secondary mode. Analysis of a generic model for this resonance with both additive and multiplicative noises reveals that the stability improvements accrue from two sources: (i) nonlinear frequency veering in the primary mode, a classical analogue to quantum-level repulsion, that eliminates amplitude-to-frequency noise conversion; and (ii) phase cleaning of the oscillator through an intrinsic phase constraint arising from synchronization of the modes. This latter effect can significantly reduce the effects of intrinsic frequency fluctuations of the primary mode, which are not accessible by any known strategy using single-mode operation. The theoretical predictions are supported by experimental measurements of a microelectromechanical systems-based oscillator that demonstrate a reduction in oscillator line width of several orders of magnitude. This approach offers a means of optimizing frequency stability in self-sustained oscillators, which has direct implications for applications in timekeeping and sensing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Self-assembled reconfigurable pump architectures via magnetic colloidal swarms

Self-assembled swarms of interactive active units, which are adaptive and dynamically reconfigurable to accommodate different functionalities, represent a promising platform for the development of next-generation robotics. Here, we utilize the emergent collective behavior of active magnetic colloids confined in quasi-two-dimensional arrays of overlapping wells to demonstrate the self-organization of a colloidal swarm into a dynamic pump architecture capable of controlled transport of passive cargo particles. This dynamic architecture provides a global unidirectional looping flow pattern along the entire length of the system. We show that the flow direction of the dynamic swarm-based pump can be externally controlled by a phase shift of a driving magnetic field energizing the swarm. The experimental observations are supported by computational modeling based on phenomenological coarse-grained particle dynamics coupled to shallow-water Navier-Stokes hydrodynamics. In conclusion, our findings demonstrate how the emergent collective behavior of a swarm can be orchestrated into a desired functionality by exploiting the interplay between activity and confinement potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Entanglement transitions from holographic random tensor networks

Here, we introduce a class of phase transitions separating quantum states with different entanglement features. An example of such an “entanglement phase transition” is provided by the many-body localization transition in disordered quantum systems, as it separates highly entangled thermal states at weak disorder from many-body localized states with low entanglement at strong disorder. In the spirit of random matrix theory, we describe a simple model for such transitions where a physical quantum many-body system lives at the “holographic” boundary of a bulk random tensor network. Using a replica trick approach, we map the calculation of the entanglement properties of the boundary system onto the free energy cost of fluctuating domain walls in a classical statistical mechanics model. This allows us to interpret transitions between volume-law and area-law scaling of entanglement as ordering transitions in this statistical mechanics model. Our approach allows us to get an analytic handle on the field theory of these entanglement transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Gauge-symmetrization method for energy-momentum tensors in high-order electromagnetic field theories

For electromagnetic field theories, canonical energy-momentum conservation laws can be derived from the underpinning spacetime translation symmetry according to the Noether procedure. However, the canonical energy-momentum tensors (EMTs) are neither symmetric nor gauge-symmetric (gauge invariant). The Belinfante-Rosenfeld (BR) method is a well-known procedure to symmetrize the EMTs, which also renders them gauge symmetric for first-order field theories. High-order electromagnetic field theories appear in the study of gyrokinetic systems for magnetized plasmas and the Podolsky system for the radiation reaction of classical charged particles. For these high-order field theories, gauge-symmetric EMTs are not necessarily symmetric and vice versa. In the present study, we develop a new gauge-symmetrization method for EMTs in high-order electromagnetic field theories. The Noether procedure is carried out using the Faraday tensor $F_{μν}$, instead of the 4-potential $A_{μ}$, to derive a canonical EMT $T^{μν}_{N}$. We show that the gauge-dependent part of $T^{μν}_{N}$ can be removed using the displacement-potential tensor $F^{σμν}$ ≡ $D^{σμ}A^{ν}/4π$, where $D^{σμ}$ is the antisymmetric electric displacement tensor. This method gauge-symmetrizes the EMT without necessarily making it symmetric, which is adequate for applications not involving general relativity. For first-order electromagnetic field theories, such as the standard Maxwell system, $F^{σμν}$ reduces to the familiar BR superpotential $S^{σμν}$, and the method developed can be used as a simpler procedure to calculate $S^{σμν}$ without employing the angular momentum tensor in 4D spacetime. When the electromagnetic system is coupled to classical charged particles, the gauge-symmetrization method for EMTs is shown to be effective as well.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Microscopic theory of onset of decaging and bond-breaking activated dynamics in ultradense fluids with strong short-range attractions

We theoretically study thermally activated “in cage” elementary dynamical processes that precede full structural relaxation in ultra-dense particle liquids interacting via strong short range attractive forces. The analysis is based on a microscopic theory formulated at the particle trajectory level built on the dynamic free energy concept and an explicit treatment of how attractive forces control the formation and lifetime of physical bonds. Mean time scales for bond breaking, the early stage of cage escape, and non-Fickian displacement by a fixed amount are analyzed in the repulsive glass, bonded repulsive (attractive) glass, fluid, and dense gel regimes. The theory predicts a strong length-scale-dependent growth of these time scales with attractive force strength at fixed packing fraction, a much weaker slowing down with density at fixed attraction strength, and a strong decoupling of the shorter bond breaking time with the other two time scales that are controlled mainly by perturbed steric caging. All results are in good accord with simulations, and additional testable predictions are made. In conclusion, the classic statistical mechanical projection approximation of replacing all bare attractive and repulsive forces with a single effective force determined by pair structure incurs major errors for describing processes associated with thermally activated escape from transiently localized states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Extracting dynamical frequencies from invariants of motion in finite-dimensional nonlinear integrable systems

Integrable dynamical systems play an important role in many areas of science, including accelerator and plasma physics. An integrable dynamical system with n degrees of freedom possesses n nontrivial integrals of motion, and can be solved, in principle, by covering the phase space with one or more charts in which the dynamics can be described using action-angle coordinates. To obtain the frequencies of motion, both the transformation to action-angle coordinates and its inverse must be known in explicit form. However, no general algorithm exists for constructing this transformation explicitly from a set of n known (and generally coupled) integrals of motion. In this study we describe how one can determine the dynamical frequencies of the motion as functions of these n integrals in the absence of explicitly known action-angle variables, and we provide several examples.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Inclusive curvaturelike framework for describing dissipation: Metriplectic 4-bracket dynamics

An inclusive framework for joined Hamiltonian and dissipative dynamical systems that are thermodynamically consistent, i.e., preserve energy and produce entropy, is given. The dissipative dynamics of the framework is based on the metriplectic 4-bracket , a quantity like the Poisson bracket defined on phase space functions, but unlike the Poisson bracket has four slots with symmetries and properties motivated by Riemannian curvature. Metriplectic 4-bracket dynamics is generated using two generators, the Hamiltonian and the entropy, with the entropy being a Casimir of the Hamiltonian part of the system. The formalism includes known previous binary bracket theories for dissipation or relaxation as special cases. Rich geometrical significance of the formalism and methods for constructing metriplectic 4-brackets are explored. Many examples of both finite and infinite dimensions are given.

Physics↗
DOE OSTI2018

Physical foundation and consistent formulation of atomic-level fluxes in transport processes

Irving and Kirkwood derived the transport equations from the principles of classical statistical mechanics using the Dirac delta to define local densities. Thereby, formulas for fluxes were obtained in terms of molecular variables. The Irving and Kirkwood formalism has inspired numerous formulations. Many of the later developments, however, considered it more rigorous to replace the Dirac delta with a continuous volume-weighted averaging function and subsequently defined fluxes as a volume density. Although these volume-averaged flux formulas have dominated the literature for decades and are widely implemented in popular molecular dynamics (MD) software, they are a departure from the well-established physical concept of fluxes. We review the historical developments that led to the unified physical concept of fluxes for transport phenomena. We then use MD simulations to show that these popular flux formulas conserve neither momentum nor energy, nor do they produce fluxes that are consistent with their physical definitions. We also use two different approaches to derive fluxes for general many-body potentials. The results of the formulation show that atomistic formulas for fluxes can be fully consistent with the physical definitions of fluxes and conservation laws.

74 ATOMIC AND MOLECULAR PHYSICS↗