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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 145 records · Page 8
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 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 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 OSTI2021

Adiabatic behavior of an elliptical vortex in a time-dependent external strain flow

The adiabatic behavior of two-dimensional (2D) fluid vortices subject to slowly varying, time-dependent external strain flows is studied theoretically, and experimentally using magnetized non-neutral electron plasmas. Here the E × B drift dynamics of the electrons perpendicular to the magnetic field are analogous to the motion of fluid vorticity under the 2D Euler equations describing ideal fluids. A low-dimensional elliptical vortex patch model is used along with a WKB approximation to derive a formula for the breaking of an adiabatic invariant due to the changing external flow. The invariant is interpreted as the amplitude of a perturbative oscillation about a stable fixed point corresponding to a steady elliptical vortex. Smooth, hyperbolic tangent and piecewise linear ramp functions are considered for the external strain time dependence. Standard exponential breaking is observed in the former case, whereas the latter exhibits a power-law breaking curve with periodic modulation. It is found that a driving term in the equations of motion contributes the majority of the breaking whereas the frequency variation plays a weaker, but significant role. The experimental data agree closely with the theoretical model. The most significant deviation is due to inviscid damping behavior associated with the smooth edges of the experimental vortices, which tends to reduce the amplitude of the oscillation. Finally, the results are compared and contrasted with other related experimental, numerical, and theoretical work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

An under-approximation of entropy for elemental multiconfigurational ground state electronic structures

A combinatorial approach has been applied to the allowable permutations of quantum electronic configurations under the constraints of Hund's rule for established ground state configurations toward an under-approximation of electronic structure entropy. Combined with a previously reported over-approximation, the approximations are used in conjunction in an attempt to bracket the upper and lower entropy limits for multiconfigurational ground state electronic structure entropy and compared to known standard molar entropies for the elements. This formality has been used for the application of a classical statistical mechanics methodology to be applied to the discrete sets of quantum mechanical states of Pu in order to calculate orbital occupancies in Pu's multiconfigurational ground state. Without consideration of the relative energies of various possible electronic configurations contributing to the multiconfigurational ground state, the calculations are performed under a general energy degeneracy assumption weighted to the number of permutations for specific configurations. The number of configurations assumed to significantly contribute is gradually constrained in order to approach a low-order approximation of orbital occupancies in Pu that are then compared to experimental and other calculated results from the literature.

Beaux, II, Miles F. (ORCID:000000032192626X)↗
DOE OSTI2020

Two-photon X-ray ghost microscope

This article presents a non-classical imaging mechanism that produces a diffraction-limited and magnified ghost image of the internal structure of an object through the measurement of intensity fluctuation correlation formed by two-photon interference. In principle, the lensless X-ray ghost imaging mechanism may achieve a spatial resolution determined by the wavelength and the angular diameter of the X-ray source, ∼ λ /Δ θ s , with possible reduction caused by additional optics. In addition, it has the ability to image select “slices” deep within an object, which can be used for constructing 3D view of its internal structure.

Smith, Thomas A. (ORCID:0000000275427047)↗
DOE OSTI2023

Exploring strongly correlated quantum spin systems with quantum computers

At inception, quantum annealing leveraged quantum mechanics for classical optimization tasks. However, as machine coherence increases, the realization of quantum spin systems has emerged as an even more fruitful application of this computational model. Alternatives to the standard gate model deserve exploration, to achieve useful quantum advantage via analog quantum computing. The recent demonstration of so-called coherent quantum annealing with 1,000s of qubits, further expands the potential for this hardware to explore quantum system dynamics where the effects of quantum fluctuations can be carefully controlled and observed directly. Implementing existing celebrated spin models—or in fact new and dedicated ones—into quantum annealers will lead to observation and detection of quantum phenomena not yet observed, or not visualized directly, in experimental physics laboratories. Rather than computing or simulating quantum systems, these quantum computers allow one to simply build quantum systems, and experiment on them in an uniquely controlled way, with characterization down to the constitutive degree of freedom. This provides an unprecedented opportunity for understanding the physics of quantum spin systems. Keywords: Theoretical physics currently abounds of interesting theoretical spin models to explore frustration, strongly correlated spins, spin liquids, fractionalized excitations, and topological matter. However enticing, such models are generally only weak proxies for the properties of actual materials. In quantum annealers these models could be realized and experimented upon. Moreover, many more realistic models of such materials could be realized in quantum annealers. Employed in this way, quantum annealers provide an extraordinary versatile platform to explore quantum effects that are hard to find, detect, and characterize in natural materials.

36 MATERIALS SCIENCE↗