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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

A Physics-Based Approach to Hypersonic Nonequilibrium Chemistry

NASA has undertaken a concerted effort to generate a complete model for the chemical reactions and other collisional processes that take place in the bow shock layer and wake of spacecraft entering the atmospheres of Earth and Mars. This new model is based on first-principles physics calculations: interaction potentials between colliding species obtained from accurate quantum mechanics calculations and reaction rate coefficients and cross sections based on classical mechanics simulations of heavy particle collisions.This presentation will give an introduction to the underlying theory and computational methods used in this work and describe the range of chemical and physical processes that take place in the close vicinity of spacecraft during atmospheric entry. I will also present some of our recent results for reactions involving nitrogen, carbon monoxide and CO2.

Jaffe, Richard↗
DOE OSTI2014

From the attempt of certain classical reformulations of quantum mechanics to quasi-probability representations

The concept of an injective affine embedding of the quantum states into a set of classical states, i.e., into the set of the probability measures on some measurable space, as well as its relation to statistically complete observables is revisited, and its limitation in view of a classical reformulation of the statistical scheme of quantum mechanics is discussed. In particular, on the basis of a theorem concerning a non-denseness property of a set of coexistent effects, it is shown that an injective classical embedding of the quantum states cannot be supplemented by an at least approximate classical description of the quantum mechanical effects. As an alternative approach, the concept of quasi-probability representations of quantum mechanics is considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum Hamilton-Jacobi theory, spectral path integrals, and exact WKB analysis

We propose a new way to perform path integrals in quantum mechanics by using a quantum version of Hamilton-Jacobi (HJ) theory. In classical mechanics, Hamilton-Jacobi theory is a powerful formalism, however, its utility is not explored in quantum theory beyond approximation schemes. The canonical transformation enables one to set the new Hamiltonian to constant or zero, but keeps the information about solution in Hamilton’s characteristic function. To benefit from this in quantum theory, one must work with a formulation in which classical Hamiltonian is used. This uniquely points to phase space path integral. However, the main variable in HJ formalism is energy, not time. Thus, we are led to consider the Fourier transform of the path integral, the spectral path integral Z ˜ ( E ) . The evaluation of path integrals reduces to determining the quantum Hamilton characteristic functions (which can be achieved via an asymptotic analysis) and a discrete sum over the quantum period lattice, generalizing Gutzwiller’s sum. Published by the American Physical Society 2025

Türe, Mustafa (ORCID:0009000975968618)↗
DOE OSTI2021

On the Order Parameter of the Continuous Phase Transition in the Classical and Quantum Mechanical Limits

The mean field theory is revisited in the classical and quantum mechanical limits. Taking into account the boundary conditions at the phase transition and the third law of the thermodynamics the physical properties of the ordered and disordered phases were reported. The equation for the order parameter predicts the occurrence of a saturation of Ψ 2 = 1 near Θ S , the temperature below the quantum mechanical ground state is reached. The theoretical predictions are also compared with high resolution thermal expansion data of SrTiO 3 monocrystalline samples and other some previous results. An excellent agreement has been found suggesting a universal behavior of the theoretical model to describe continuous structural phase transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

Controlled Quantum Packets

We look at time evolution of a physical system from the point of view of dynamical control theory. Normally we solve motion equation with a given external potential and we obtain time evolution. Standard examples are the trajectories in classical mechanics or the wave functions in Quantum Mechanics. In the control theory, we have the configurational variables of a physical system, we choose a velocity field and with a suited strategy we force the physical system to have a well defined evolution. The evolution of the system is the 'premium' that the controller receives if he has adopted the right strategy. The strategy is given by well suited laboratory devices. The control mechanisms are in many cases non linear; it is necessary, namely, a feedback mechanism to retain in time the selected evolution. Our aim is to introduce a scheme to obtain Quantum wave packets by control theory. The program is to choose the characteristics of a packet, that is, the equation of evolution for its centre and a controlled dispersion, and to give a building scheme from some initial state (for example a solution of stationary Schroedinger equation). It seems natural in this view to use stochastic approach to Quantum Mechanics, that is, Stochastic Mechanics [S.M.]. It is a quantization scheme different from ordinary ones only formally. This approach introduces in quantum theory the whole mathematical apparatus of stochastic control theory. Stochastic Mechanics, in our view, is more intuitive when we want to study all the classical-like problems. We apply our scheme to build two classes of quantum packets both derived generalizing some properties of coherent states.

DeMartino, Salvatore↗
DOE OSTI2011

Exploring Classically Chaotic Potentials with a Matter Wave Quantum Probe

We study an experimental setup in which a quantum probe, provided by a quasimonomode guided atom laser, interacts with a static localized attractive potential whose characteristic parameters are tunable. In this system, classical mechanics predicts a transition from regular to chaotic behavior as a result of the coupling between the different degrees of freedom. Our experimental results display a clear signature of this transition. On the basis of extensive numerical simulations, we discuss the quantum versus classical physics predictions in this context. This system opens new possibilities for investigating quantum scattering, provides a new testing ground for classical and quantum chaos, and enables us to revisit the quantum-classical correspondence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

What can solve the strong CP problem?

Three possible strategies have been advocated to solve the strong CP problem. The first is the axion, a dynamical mechanism that relaxes any initial value of the CP violating angle $\overline{θ}$ to zero. The second is the imposition of new symmetries that are believed to set $\overline{θ}$ to zero in the UV. The third is the acceptance of the fine tuning of parameters. We argue that the latter two solutions do not solve the strong CP problem. The θ term of QCD is not a parameter — it does not exist in the Hamiltonian. Rather, it is a property of the quantum state that our universe finds itself in, arising from the fact that there are CP violating states of a CP preserving Hamiltonian. It is not eliminated by imposing parity as a symmetry since the underlying theory is already parity symmetric and that does not preclude the existence of CP violating states. Moreover, since the value of θ realized in our universe is a consequence of measurement, it is inherently random and cannot be fine tuned by choice of parameters. Rather any fine tuning would require a tuning between parameters in the theory and the random outcome of measurement. Our results considerably strengthen the case for the existence of the axion and axion dark matter. The confusion around θ arises from the fact that unlike classical mechanics, the Hamiltonian and Lagrangian are not equivalent in quantum mechanics. The Hamiltonian defines the differential time evolution, whereas the Lagrangian is a solution to this evolution. Consequently, initial conditions could in principle appear in the Lagrangian but not in the Hamiltonian. This results in aspects of the initial condition such as θ misleadingly appearing in the Lagrangian as parameters. We comment on the similarity between the θ vacua and the violations of the constraint equations of classical gauge theories in quantum mechanics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Koopman–von Neumann approach to quantum simulation of nonlinear classical dynamics

Quantum computers can be used to simulate nonlinear non-Hamiltonian classical dynamics on phase space by using the generalized Koopman–von Neumann formulation of classical mechanics. The Koopman–von Neumann formulation implies that the conservation of the probability distribution function on phase space, as expressed by the Liouville equation, can be recast as an equivalent Schrödinger equation on Hilbert space with a Hermitian Hamiltonian operator and a unitary propagator. This Schrödinger equation is linear in the momenta because it derives from a constrained Hamiltonian system with twice the classical phase-space dimension. A quantum computer with finite resources can be used to simulate a finite-dimensional approximation of this unitary evolution operator. Quantum simulation of classical dynamics is exponentially more efficient than a deterministic Eulerian discretization of the Liouville equation if the Koopman–von Neumann Hamiltonian is sparse. Utilizing quantum walk techniques for state preparation and amplitude estimation for the calculation of observables leads to a quadratic improvement over classical probabilistic Monte Carlo algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Field Theory with Coordinate Dependent Noncommutativity

Here, we discuss the formulation of classical field theoretical models on n-dimensional noncommutative space-time defined by a generic associative star product. A simple procedure for deriving conservation laws is presented and applied to field theories in noncommutative space-time to obtain local conservation laws (for the electric charge and for the energy-momentum tensor of free fields) and more generally an energy-momentum balance equation for interacting fields. For free field models an analogy with the damped harmonic oscillator in classical mechanics is pointed out, which allows us to get a physical understanding for the obtained conservation laws. To conclude, the formulation of field theories on curved noncommutative space is addressed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Combining 3-Momentum and Kinetic Energy on Galilei/Newton Spacetime

Without the mass-energy equivalence available on Minkowski spacetime M, it is not possible on 4-dimensional non-relativistic Galilei/Newton spacetime G to combine 3-momentum and total mass-energy in a single tensor object. However, given a fiducial frame, it is possible to combine 3-momentum and kinetic energy into a linear form (particle) or (1,1) tensor (continuum) in a manner that exhibits increased unity of classical mechanics on flat relativistic and non-relativistic spacetimes M and G. As on M, for a material continuum on G, the first law of thermodynamics can be considered a consequence of a unified dynamical law for energy-momentum rather than an independent postulate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Tracing the transition of a macro electron shuttle into nonlinear response

We present a study on a macroscopic electron shuttle in the transition from linear to nonlinear response. The shuttle consists of a classical mechanical pendulum situated between two capacitor plates. The metallic pendulum enables mechanical transfer of electrons between the plates, hence allowing to directly trace electron shuttling in the time domain. By applying a high voltage to the plates, we drive the system into a controlled nonlinear response, where we observe period doubling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamical tunneling versus fast diffusion for a non-convex Hamiltonian

This paper attempts to resolve the issue of the nature of the 0.01-0.1 cm{sup −1} peak splittings observed in high-resolution IR spectra of polyatomic molecules. One hypothesis is that these splittings are caused by dynamical tunneling, a quantum-mechanical phenomenon whereby energy flows between two disconnected regions of phase-space across dynamical barriers. However, a competing classical mechanism for energy flow is Arnol’d diffusion, which connects different regions of phase-space by a resonance network known as the Arnol’d web. The speed of diffusion is bounded by the Nekhoroshev theorem, which guarantees stability on exponentially long time scales if the Hamiltonian is steep. Here we consider a non-convex Hamiltonian that contains the characteristics of a molecular Hamiltonian, but does not satisfy the Nekhoroshev theorem. The diffusion along the Arnol’d web is expected to be fast for a non-convex Hamiltonian. While fast diffusion is an unlikely competitor for longtime energy flow in molecules, we show how dynamical tunneling dominates compared to fast diffusion in the nearly integrable regime for a non-convex Hamiltonian, as well as present a new kind of dynamical tunneling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Modeling of diatomic molecule using the Morse potential and the Verlet algorithm

Performing molecular modeling usually uses special software for Molecular Dynamics (MD) such as: GROMACS, NAMD, JMOL etc. Molecular dynamics is a computational method to calculate the time dependent behavior of a molecular system. In this work, MATLAB was used as numerical method for a simple modeling of some diatomic molecules: HCl, H{sub 2} and O{sub 2}. MATLAB is a matrix based numerical software, in order to do numerical analysis, all the functions and equations describing properties of atoms and molecules must be developed manually in MATLAB. In this work, a Morse potential was generated to describe the bond interaction between the two atoms. In order to analyze the simultaneous motion of molecules, the Verlet Algorithm derived from Newton’s Equations of Motion (classical mechanics) was operated. Both the Morse potential and the Verlet algorithm were integrated using MATLAB to derive physical properties and the trajectory of the molecules. The data computed by MATLAB is always in the form of a matrix. To visualize it, Visualized Molecular Dynamics (VMD) was performed. Such method is useful for development and testing some types of interaction on a molecular scale. Besides, this can be very helpful for describing some basic principles of molecular interaction for educational purposes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Time reversibility in the quantum frame

Classic Mechanics and Electromagnetism, conventionally taken as time-reversible, share the same concept of motion (either of mass or charge) as the basis of the time reversibility in their own fields. This paper focuses on the relationship between mobile geometry and motion reversibility. The goal is to extrapolate the conclusions to the quantum frame, where matter and radiation behave just as elementary mobiles. The possibility that the asymmetry of Time (Time’s arrow) is an effect of a fundamental quantum asymmetry of elementary particles, turns out to be a consequence of the discussion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗