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Results for “Classical and quantum mechanics”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Development and assessment of models for turbulent Rayleigh-Taylor mixing using the macroscopic forcing method

Reynolds-Averaged Navier Stokes (RANS) simulations are a popular method for designing ICF experiments, and accurate mixing models are crucial for these simulations to give good predictions. To this end, the present work seeks to demonstrate the Macroscopic Forcing Method (MFM) as a tool for both improving existing RANS models as well as assessing RANS model forms. First, MFM analysis from Lavacot et al. (Phys. Rev. Fluids, 2025) is used to develop the k–L–F model, an extension of the k–L model of Dimonte and Tipton (Phys. Fluids, 2006) that incorporates nonlocality through addition of a turbulent species flux transport equation. MFM is then applied to the k–L–F model along with the k–L and BHR–4 models to assess their forms and compare the model-implied eddy diffusivity moments to those measured from high-fidelity simulations. Furthermore, the analysis reveals that models incorporating nonlocality (k–L–F and BHR–4) match the high-fidelity simulation data better than purely local models (k–L), both in terms of mean fields and eddy diffusivity moments. However, all of the considered RANS models struggle to match temporal moments at high Atwood numbers, highlighting the importance of temporal nonlocality in these regimes and the need for additional improvement even among models incorporating nonlocality.

general physics↗
DOE OSTI2024

Determining Exact RANS Operators with the Macroscopic Forcing Method (Final Report)

This report contains a compilation of key results and findings from the ACT project “Determining Exact RANS Operators with the Macroscopic Forcing Method.” The Macroscopic Forcing Method (MFM), a numerical tool for determining closure operators, is used to measure eddy diffusivity moments in Rayleigh-Taylor (RT) instability. It is first applied to low-Atwood 2D RT instability; that work is then extended to 3D RT at different finite Atwood numbers. It is found that nonlocality is important for modeling the mean scalar transport closure operator in RT mixing. Additionally, work is done to improve the statistical convergence of MFM for chaotic problems like RT mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods

The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Spacetime quantum mechanics for bosonic and fermionic systems

We provide a Hilbert space approach to quantum mechanics where space and time are treated on an equal footing. Our approach replaces the standard dependence on an external classical time parameter with a spacetime-symmetric algebraic structure, thereby unifying the axioms that traditionally distinguish the treatment of spacelike and timelike separations. Standard quantum evolution can be recovered from timelike correlators, defined by means of a quantum action operator, a quantum version of the action of classical mechanics. The corresponding map also provides an alternative perspective on the path integral formulation that, in the case of fermions, does not require the use of Grassmann variables. In addition, the formalism can be interpreted in terms of generalized quantum states, codifying both the conventional information of a quantum system at a given time and its evolution. We show that these states are solutions to a quantum principle of stationary action grounded in timelike correlations and pseudo-entropies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Density Functional Tight-Binding Simulations Reveal the Presence of Surface Defects on the Quartz (101)–Water Interface

Understanding the structure and reactivity of quartz–water interfaces is critical for numerous applications in the geological, environmental, and biological sciences. However, disagreements on the atomic-level structure of the interfaces between experiments and simulations are hampering our ability to predict the surface reactivity. Here, we used density functional tight-binding (DFTB)-based molecular dynamics to simulate a series of quartz (101) surfaces having different types and densities of surface defects in water and compared them with the structures determined by X-ray reflectivity measurements. The DFTB simulations are able to reproduce previous classical and quantum mechanical predictions of the pristine quartz (101)–water interface that disagree with experimental observations. To remedy this situation, a set of defective quartz surfaces having various surface silicon (Si) vacancies were built as indicated by recent experimental studies. We found that the rotation of surface [SiO 4 ] tetrahedra near Si vacancies can lead to outward displacements of Si atoms similar to those observed in the experiments. The presence of additional surface Si vacancies caused inward relaxations of terminal oxygens through the formation of hydrogen bonds. Finally, the overall results indicate that the quartz (101)–water interface may include a mixture of geminal (≡Si–(OH) 2 )- and vicinal (≡Si–OH)-type silanol groups together with the presence of surface Si vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Substrate-controlled dynamics of spin qubits in low dimensional van der Waals materials

We report a theoretical study of the coherence dynamics of spin qubits in two-dimensional materials (2DMs) and van der Waals heterostructures, as a function of the host thickness and the composition of the surrounding environment. We focus on MoS2 and WS2, two promising systems for quantum technology applications, and we consider the decoherence arising from the interaction of the spin qubit with nuclear spins. We show that the Hahn-echo coherence time is determined by a complex interplay between the source of decoherence in the qubit host and in the environment, which in turn determines whether the noise evolution is in a classical or quantum mechanical regime. We suggest that the composition and thickness of van der Waals heterostructures encapsulating a qubit host can be engineered to maximize coherence times. Finally, we discuss how quantum sensors may be able to probe the dynamics of the nuclear bath in 2DMs.

Onizhuk, Mykyta (ORCID:0000000304344575)↗
DOE OSTI2020

Gravitational Contact Interactions and the Physical Equivalence of Weyl Transformations in Effective Field Theory

Theories of scalars and gravity, with non-minimal interactions, $\sim (M_P^2 +F(\phi) )R +L(\phi)$, have graviton exchange induced contact terms. These terms arise in single particle reducible diagrams with vertices $\propto q^2$ that cancel the Feynman propagator denominator $1/q^2$ and are familiar in various other physical contexts. In gravity these lead to additional terms in the action such as $\sim F(\phi) T_\mu^\mu(\phi)/M_P^2$ and $F(\phi)\partial^2 F(\phi)/M_P^2$. The contact terms are equivalent to induced operators obtained by a Weyl transformation that removes the non-minimal interactions, leaving a minimal Einstein-Hilbert gravitational action. This demonstrates explicitly the equivalence of different representations of the action under Weyl transformations, both classically and quantum mechanically. To avoid such "hidden contact terms" one is compelled to go to the minimal Einstein-Hilbert representation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Extended harmonic mapping connects the equations in classical, statistical, fluid, quantum physics and general relativity

Abstract One potential pathway to find an ultimate rule governing our universe is to hunt for a connection among the fundamental equations in physics. Recently, Ren et al. reported that the harmonic maps with potential introduced by Duan, named extended harmonic mapping (EHM), connect the equations of general relativity, chaos and quantum mechanics via a universal geodesic equation. The equation, expressed as Euler–Lagrange equations on the Riemannian manifold, was obtained from the principle of least action. Here, we further demonstrate that more than ten fundamental equations, including that of classical mechanics, fluid physics, statistical physics, astrophysics, quantum physics and general relativity, can be connected by the same universal geodesic equation. The connection sketches a family tree of the physics equations, and their intrinsic connections reflect an alternative ultimate rule of our universe, i.e. , the principle of least action on a Finsler manifold.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum gravity fluctuations in the timelike Raychaudhuri equation

We consider a timelike geodesic congruence in the presence of perturbative quantum fluctuations of the spacetime metric. We calculate the change in the volume of a bundle of geodesics due to such fluctuations and thereby obtain a quantum-gravitationally modified timelike Raychaudhuri equation. Quantum gravity generically increases the convergence of congruences and the production of caustics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Complex saddles and Euclidean wormholes in the Lorentzian path integral

We study complex saddles of the Lorentzian path integral for 4D axion gravity and its dual description in terms of a 3-form flux, which include the Giddings-Strominger Euclidean wormhole. Transition amplitudes are computed using the Lorentzian path integral and with the help of Picard-Lefschetz theory. The number and nature of saddles is shown to qualitatively change in the presence of a bilocal operator that could arise, for example, as a result of considering higher-topology transitions. We also analyze the stability of the Giddings-Strominger wormhole in the 3-form picture, where we find that it represents a perturbatively stable Euclidean saddle of the gravitational path integral. This calls into question the ultimate fate of such solutions in an ultraviolet-complete theory of quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quasiclassical Gluon Fields and Low’s Soft Theorem at Small Momentum-Fraction x

In the high-energy limit, soft gluons can be approximately described by quasiclassical gluon fields. It is well known that the gluon field is a pure gauge field on the transverse plane at eikonal order. We derived the complete next-to-eikonal order solutions of the classical Yang-Mills equations for soft gluons in the dense nuclear regime. Utilizing these solutions, it is shown that Low’s soft theorem at small x can be obtained by considering off-diagonal matrix elements of quasiclassical chromoelectric field between single-gluon states in the dilute regime. We further propose on extending Low’s soft theorem at small x to incorporate the effects of gluon saturation in the dense regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Rotational Modulation of à 2 A State Photodissociation of HCO via Renner-Teller Nonadiabatic Transitions

By examining the product-state distribution of a prototypical non- adiabatic predissociation system, HCO($Ã^2A''–\tilde X^2A'$), we demonstrate here that the dissociation dynamics is strongly modulated by parent rotational quantum numbers. The predissociation of the nominal ($ν_{\text{C–H}} = 0, ν_{\text{bend}}, ν_{\text{C–O}} = 1$) vibronic levels of the $AÃ^2A''$ state surprisingly gives rise to both vibrational ground and excited states of the CO product, despite the assumed spectator nature of the CO moiety. This anomaly is attributed to the dependence of the lifetime of the vibronic resonance facilitated by the Renner–Teller interaction on the parent rotational angular momentum quantum numbers coupled with transient intensity borrowing from nearby vibronic resonances with $ν_{\text{C–O}} = 0$. This unique phenomenon is a purely quantum mechanical behavior that has no classical analogue.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

From Quantum Time to Manifestly Covariant QFT: On the Need for a Quantum-Action-Based Quantization

In quantum time (QT) schemes, time is promoted to a degree of freedom, allowing Lorentz covariance to be made explicit for single particles. We ask whether this can be lifted to QFT so that Lorentz covariance becomes manifest at the Hilbert-space level, rather than being hidden as in the standard canonical formulation. We address this question by proposing a second-quantized approach in which the elementary particle is the QT particle itself, leading naturally to the notion of spacetime field algebras and of quantum action. We show, however, that a naive many-body construction runs into inconsistencies. To pinpoint their origin we introduce a classical counterpart of the second-quantized formalism, spacetime classical mechanics (SCM), and prove a no-go theorem: Dirac quantization of SCM collapses back to standard QFT and therefore hides covariance. We circumvent this problem by presenting a quantum-action-based quantization that yields a spacetime version of quantum mechanics (SQM), making covariance manifest for (interacting) QFTs. Finally, we show that this resolution is tied to a genuine spacetime generalization of the notion of a quantum state, required by causality and closely connected to recent “states over time” proposals and, in dS/CFT–motivated settings, to microscopic notions of timelike entanglement and emergent time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Energy-momentum tensor in a classical model of the electron

We show that the leading nonanalytic terms in the small-𝑡 expansion of the energy-momentum tensor form factors of an electrically charged particle in QED can be correctly derived in a classical model of the electron by Białynicki-Birula. Based on the lucidity of the employed exactly solvable model, we comment also on the recently proposed concept of a regularized proton 𝐷-term.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗