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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Computation of disordered system from the first principles of classical mechanics and ℕℙ hard problem

We study the classical 1D Heisenberg spin glasses in the framework of nearest-neighboring model. Based on the Hamilton equations we obtained the system of recurrence equations which allows to perform node-by-node calculations of a spin-chain. It is shown that calculations from the first principles of classical mechanics lead to ℕℙ hard problem, that however in the limit of the statistical equilibrium can be calculated by ℙ algorithm. For the partition function of the ensemble a new representation is offered in the form of one-dimensional integral of spin-chains’ energy distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Extensions of a classical mechanics “piston-model” for understanding the impact of asymmetry on ICF implosions: The cases of mode 2, mode 2/1 coupling, time-dependent asymmetry, and the relationship to coast-time

As long suspected, low mode asymmetry in inertially confined fusion (ICF) implosions has been implicated as a performance limiting factor [Casey et al., “Evidence of three-dimensional asymmetries seeded by high-density carbon-ablator nonuniformity in experiments at the national ignition facility,” Phys. Rev. Lett. 126, 025002 (2021)]. Recently a non-linear, but solvable, theory [Hurricane et al., “An analytic asymmetric-piston model for the impact of mode-1 shell asymmetry on ICF implosions,” Phys. Plasmas 27, 062704 (2020)] based upon the simple picture of a pair of asymmetric pistons has generated new insights and provided some practical formulas for estimating the degradation of an implosion due to mode-1 asymmetry and demonstrated a previously unrecognized connection between measured hot-spot drift velocity, nuclear down-scatter ratio asymmetry, and the concept of residual kinetic energy (RKE). Asymmetry of the implosion “shell,” as opposed to asymmetry of the hot-spot, was key to the classical mechanics model because the majority of the kinetic energy in an implosion is carried by the shell. Herein, the two-piston model is extended to a six-piston model in order to capture mode-2 asymmetry and coupling between mode-1 and mode-2. A key result of this new six-piston model is that the weighted harmonic mean of shell areal density is the fundamental quantity that determines the RKE and performance degradations for a three-dimensional implosion. Agreement is found between the scalings coming from the theory and ICF implosion data from the National Ignition Facility and to large ensembles of detailed simulations. The connection between the piston model's dependence upon the radius of peak velocity and coast-time is also highlighted in this paper. Finally, by extending the two-piston model to include time-dependent “swing,” it is shown in the Appendix that the shell asymmetry at the time of stagnation dominates the solution for RKE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A classical mechanics model for the interpretation of piezoelectric property data

In order to provide a means of understanding, the relationship between the primary electromechanical coefficients and simple crystal chemistry parameters for piezoelectric materials, a static analysis of a 3 atom, dipolar molecule has been undertaken to derive relationships for elastic compliance s{sup E}, dielectric permittivity ε{sup X}, and piezoelectric charge coefficient d in terms of an effective ionic charge and two inter-atomic force constants. The relationships demonstrate the mutual interdependence of the three coefficients, in keeping with experimental evidence from a large dataset of commercial piezoelectric materials. It is shown that the electromechanical coupling coefficient k is purely an expression of the asymmetry in the two force constants or bond compliances. The treatment is extended to show that the quadratic electrostriction relation between strain and polarization, in both centrosymmetric and non-centrosymmetric systems, is due to the presence of a non-zero 2nd order term in the bond compliance. Comparison with experimental data explains the counter-intuitive, positive correlation of k with s{sup E} and ε{sup X} and supports the proposition that high piezoelectric activity in single crystals is dominated by large compliance coupled with asymmetry in the sub-cell force constants. However, the analysis also shows that in polycrystalline materials, the dielectric anisotropy of the constituent crystals can be more important for attaining large charge coefficients. The model provides a completely new methodology for the interpretation of piezoelectric and electrostrictive property data and suggests methods for rapid screening for high activity in candidate piezoelectric materials, both experimentally and by novel interrogation of ab initio calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Colloid Transport in Porous Media: A Review of Classical Mechanisms and Emerging Topics

To celebrate the tenth anniversary of InterPore, here we present an interdisciplinary review of colloid transport through porous media. This review aims to explore both classical colloid transport and topics that fall outside that purview and thus offer transformative insights into the physics governing transport behavior. First, we discuss the unique colloid characteristics relative to molecules and larger particles. Then, the classical advection–dispersion–filtration models (both conceptual and mathematical) of colloid transport are introduced as well as anomalous transport behaviors. Next, the forces of interaction between colloids and porous media surfaces are discussed. Fourth, applications that are interested in maximizing the transport of colloids through porous media are considered. Then the concept of motile, active biocolloids is introduced, and finally, colloid swarming as a newly recognized mode of transport is summarized.

42 ENGINEERING↗
DOE OSTI2024

The metamorphosis of semi-classical mechanisms of confinement: from monopoles on ℝ 3 × S 1 to center-vortices on ℝ 2 × T 2

There are two distinct regimes of Yang-Mills theory where we can demonstrate confinement, the existence of a mass gap, and the multi-branch structure of the effective potential as a function of the theta angle using a reliable semi-classical calculation. The two regimes are deformed Yang-Mills theory on ℝ 3 × S 1 , and Yang-Mills theory on ℝ 2 × T 2 where the torus is threaded by a ’t Hooft flux. The weak coupling regime is ensured by the small size of the circle or torus. In the first case the confinement mechanism is related to self-dual monopoles, whereas in the second case self-dual center-vortices play a crucial role. These two topological objects are distinct. In particular, they have different mutual statistics with Wilson loops. On the other hand, they carry the same topological charge and action. We consider the theory on ℝ × T 2 × S 1 and extrapolate both the monopole and vortex regimes to a quantum mechanical domain, where a cross-over takes place. Both sides of the cross-over are described by a deformed ℤ N TQFT. On ℝ 2 × S 1 × S 1 , we derive an effective field theory (EFT) of vortices from the EFT of monopoles in the presence of a ’t Hooft flux. This construction is based on a two-stage Higgs mechanism, reducing SU(N) to U(1) N−1 in 3d first, followed by reduction to a ℤ N EFT in 2d in the second step. This result shows how monopoles transmute into center-vortices, and suggests adiabatic continuity between the two confinement mechanisms. The basic mechanism is flux fractionalization: the magnetic flux of the monopoles splits up and is collimated in such a way that 2d Wilson loops detect it as a center vortex.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Overall equilibrium in the coupling of peridynamics and classical continuum mechanics

Coupling peridynamics based computational tools with those using classical continuum mechanics can be very beneficial, because it can provide a means to generate a computational method that combines the efficiency of classical continuum mechanics with the capability to simulate crack propagation, typical of peridynamics. This paper presents an overlooked issue in this type of coupled computational methods: the lack of overall equilibrium. This can be the case even if the coupling strategy satisfies the usual numerical tests involving rigid body motions as well as uniform and linear strain distributions. We focus our investigation on the lack of overall equilibrium in an approach to couple peridynamics and classical continuum mechanics recently proposed by the authors. In our examples, the magnitude of the out-of-balance forces is a fraction of a percent of the applied forces, but it cannot be assumed to be a numerical round-off error. We show analytically and numerically that the main reason for the existence of out-of-balance forces is a lack of balance between the local and nonlocal tractions at the coupling interface. This usually results from the presence of high-order derivatives of displacements in the coupling zone.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Observed positive vegetation-rainfall feedbacks in the Sahel dominated by a moisture recycling mechanism

Classic, model-based theory of land-atmosphere interactions across the Sahel promote positive vegetation-rainfall feedbacks dominated by surface albedo mechanism. However, neither the proposed positive vegetation-rainfall feedback nor its underlying albedo mechanism has been convincingly demonstrated using observational data. Here, we present observational evidence for the region’s proposed positive vegetation-rainfall feedback on the seasonal to interannual time scale, and find that it is associated with a moisture recycling mechanism, rather than the classic albedo-based mechanism. Positive anomalies of remotely sensed vegetation greenness across the Sahel during the late and post-monsoon periods favor enhanced evapotranspiration, precipitable water, convective activity and rainfall, indicative of amplified moisture recycling. The identified modest low-level cooling and anomalous atmospheric subsidence in response to positive vegetation greenness anomalies are counter to the responses expected through the classic vegetation-albedo feedback mechanism. The observational analysis further reveals enhanced dust emissions in response to diminished Sahel vegetation growth, potentially contributing to the positive vegetation-rainfall feedback.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Foundations of Quantum Mechanics: Derivation of a dissipative Schrödinger equation from first principles

Dissipation in Quantum Mechanics took some time to become a robust field of investigation after the birth of the field. The main issue hindering developments in the field is that the Quantization process was always tightly connected to the Hamiltonian formulation of Classical Mechanics. In this paper we present a quantization process that does not depend upon the Hamiltonian formulation of Classical Mechanics (although still departs from Classical Mechanics) and thus overcome the problem of finding, from first principles, a completely general Schrödinger equation encompassing dissipation. This generalized process of quantization is shown to be nothing but an extension of a more restricted version that is shown to produce the Schrödinger equation for Hamiltonian systems from first principles (even for Hamiltonian velocity dependent potential). - Highlights: • A Quantization process independent of the Hamiltonian formulation of quantum Mechanics is proposed. • This quantization method is applied to dissipative or absorptive systems. • A Dissipative Schrödinger equation is derived from first principles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Molecular simulations of hydrated phyllomanganates

Hydrated phyllomanganates are layered Mn-oxide minerals with interlayers that can possess variable water contents and react strongly with trace metals due to octahedral vacancies in the layer. The unique properties of phyllomanganates afford them a significant role in many environmental phenomena that affect soil and water composition mainly via cation exchange and adsorption of trace metals. Slight variations in the structural and chemical composition often result in a dramatic difference in the chemical reactivity of the minerals. Molecular simulations at the classical mechanical level of theory, which uses a simplified description of the interatomic potential energies, can provide an atomistic perspective of the relationship between the chemical composition and the bulk and interlayer structures. Here, we introduce a set of interatomic potentials for hydrated phyllomanganates with variable vacancy and Mn 3+ content and report the classical mechanical simulation results performed at standard temperature and pressure. The potentials we introduce provide not only a reasonable reproduction of the experimentally determined atomic structures of the chalcophanite group, but also new insights on similar phyllomanganate minerals with hexagonal symmetry and a range of vacancy contents. When a vacancy is protonated, Mn 3+ is unstable in the hexagonal birnessite layer and occupies the interlayer as a cap on the associated vacancy. When a vacancy was charge-balanced by Mn 3+ and Na + , considerable amounts of Mn 3+ were incorporated into the hexagonal birnessite layer, but only at total Mn(III) contents greater than ~10% and with disordered layer stacking. The potentials also predicted a vacancy-free, triclinic Na-birnessite structure with Mn(III)-rich rows in the layer which were arranged parallel to the b-axis and separated by two rows of Mn(IV) octahedra. The dominant interlayer Na complex at a water content ≥0.7 H 2 O/MnO 2 was an octahedrally-coordinated, split interlayer site with two birnessite O atoms in the axial positions and four interlayer H 2 O in the equatorial positions. Other interlayer Na complexes including some edge- and face-sharing complexes existed in trace amounts (<10%). These classical mechanical simulations represent a successful first test of the introduced interatomic potentials, which can be used to further explore the interlayer and surface complexes of phyllomanganate and birnessite-group minerals.

58 GEOSCIENCES↗
DOE OSTI2019

On the metric structure of time in classical and quantum mechanics

Highlights: •The discovery of a new role for time and its partner. •The discovery of a super-extension of time and its curvature. •The discovery that the curvature can be brought to zero in Classical Mechanics. -- Abstract: In this paper we show that, via an extension of time, some metric structures naturally appear in both classical and quantum mechanics when both are formulated via path integrals. We calculate the various Ricci scalar and curvatures associated to these metrics and prove that they can be chosen to be zero in classical mechanics while this is not possible in quantum mechanics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Stochastic Euler-Poincaré reduction

We prove a Euler-Poincaré reduction theorem for stochastic processes taking values on a Lie group, which is a generalization of the reduction argument for the deterministic case [J. E. Marsden and T. S. Ratiu, Introduction to Mechanics and Symmetry: A Basic Exposition of Classical Mechanical Systems, Texts in Applied Mathematics (Springer, 2003)]. We also show examples of its application to SO(3) and to the group of diffeomorphisms, which includes the Navier-Stokes equation on a bounded domain and the Camassa-Holm equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

Here in this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg 2+ → Mg + ), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI exhibits a significant bond weakening while paired with the transient, partially reduced Mg + . In contrast, BH 4 $-$ and BF 4 $-$ are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Propagation of a finite-amplitude elastic pulse in a bar of Berea sandstone: A detailed look at the mechanisms of classical nonlinearity, hysteresis, and nonequilibrium dynamics: Nonlinear propagation of elastic pulse

Here, we study the propagation of a finite-amplitude elastic pulse in a long thin bar of Berea sandstone. In previous work, this type of experiment has been conducted to quantify classical nonlinearity, based on the amplitude growth of the second harmonic as a function of propagation distance. To greatly expand on that early work, a non-contact scanning 3D laser Doppler vibrometer was used to track the evolution of the axial component of the particle velocity over the entire surface of the bar as functions of the propagation distance and source amplitude. With these new measurements, the combined effects of classical nonlinearity, hysteresis, and nonequilibrium dynamics have all been measured simultaneously. We then show that the numerical resolution of the 1D wave equation with terms for classical nonlinearity and attenuation accurately captures the spectral features of the waves up to the second harmonic. But, for higher harmonics the spectral content is shown to be strongly influenced by hysteresis. This work also shows data which not only quantifies classical nonlinearity but also the nonequilibrium dynamics based on the relative change in the arrival time of the elastic pulse as a function of strain and distance from the source. Finally, a comparison is made to a resonant bar measurement, a reference experiment used to quantify nonequilibrium dynamics, based on the relative shift of the resonance frequencies as a function of the maximum dynamic strain in the sample.

58 GEOSCIENCES↗
DOE OSTI2017

Path-integral Monte Carlo study of particles obeying quantum mechanics and classical statistics

Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work, we carry out nonperturbative path-integral Monte Carlo (PIMC) simulations of $N$ distinguishable particles at finite temperature, which can be thought of as an ultracold atomic system containing $N$ distinct species. We use the PIMC approach to calculate thermodynamic properties of particles interacting via hard-sphere and hard-cavity potentials. The first problem we study is a two-particle system interacting via a hard-sphere and hard-cavity interaction in order to test the effectiveness of two approximations for the thermal density matrix corresponding to these potentials. We then apply the PIMC method to a system of many hard-sphere particles under periodic boundary conditions at varying temperature in order to calculate the energy per particle, pressure, and specific heat of the system. We examine how finite-size effects impact the results of PIMC simulations of hard-sphere particles and when the thermodynamic limit has been reached. Finally, our results provide microscopic benchmarks for a system containing distinguishable particles, which can be thought of as a limiting case for ultracold atomic systems of mixed species.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Quantum signatures of chaos or quantum chaos?

A critical analysis of the present-day concept of chaos in quantum systems as nothing but a “quantum signature” of chaos in classical mechanics is given. In contrast to the existing semi-intuitive guesses, a definition of classical and quantum chaos is proposed on the basis of the Liouville–Arnold theorem: a quantum chaotic system featuring N degrees of freedom should have M < N independent first integrals of motion (good quantum numbers) specified by the symmetry of the Hamiltonian of the system. Quantitative measures of quantum chaos that, in the classical limit, go over to the Lyapunov exponent and the classical stability parameter are proposed. The proposed criteria of quantum chaos are applied to solving standard problems of modern dynamical chaos theory.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

A Mechanical Model of Brownian Motion for One Massive Particle Including Slow Light Particles

We provide a connection between Brownian motion and a classical mechanical system. Precisely, we consider a system of one massive particle interacting with an ideal gas, evolved according to non-random mechanical principles, via interaction potentials, without any assumption requiring that the initial velocities of the environmental particles should be restricted to be “fast enough”. We prove the convergence of the (position, velocity)-process of the massive particle under a certain scaling limit, such that the mass of the environmental particles converges to 0 while the density and the velocities of them go to infinity, and give the precise expression of the limiting process, a diffusion process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗