Search NASA⌕ Search

SEARCH · Search NASA

Results for “Nonadiabatic process”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Nonadiabatic processes in the Earth's magnetotail

The challenge of the assumption of an adiabatic equation of state for the plasma sheet made in several studies of quiet time convection and expansive phase activity is addressed. The observed plasma pressures at distances of approximately 10 RE are less than that predicted by adiabatic convection by over an order of magnitude. Studies of the local plasma properties for individual events as well as an ensemble of all quiet time plasma sheet samples during two years of ISEE coverage show that the polytropic index is below 5/3, and on occasion may be less than unity. During substorm activity the main effect of the plasma sheet is an increase in plasma temperature. This is seen both in statistical and case studies of individual substorms. The nature of the heating process is nonadiabatic, as evidenced by the anticorrelation between changes in plasma density and temperature. These recent observations of nonadiabatic behavior emphasize thermodynamic processes in the magnetosphere, an area which has been largely ignored.

Huang, C. Y.↗
NASA NTRS1981

Adiabatic and nonadiabatic processes in thermal models of solar hard X-ray bursts

The temporal evolution of thermal-bremsstrahlung-emitting material at the top of a solar coronal loop under various processes is examined as a model of solar hard X-ray bursts. The behavior of emission measure and temperature with time is analyzed for the hot plasma confined in a segment at the top of a loop, taking into account the effects or the time variation of the confining toroidal magnetic field, the longitudinal expansion of the source through the motion of a pair of collisionless conduction fronts and unspecified heating or cooling processes. Analytic expressions for the behavior of the toroidal magnetic field and the heating rate necessary to reproduce a given behavior of emission measure and temperature with time are obtained in terms of the initial magnetic field strength and density of the heated region and a characteristic longitudinal expansion time. Results are applied to observations of two impulsive solar hard X-ray bursts, and it is shown that the contribution of heating is negligible after the first few seconds of the events, although significant nonadiabatic heating occurs early in the events.

Emslie, A. G.↗
NASA NTRS1974

Transport of charged particles in the earth's magnetosphere

A review of recent data on and conceptions of processes in which high energy particles are transported across magnetic shells in the earth's magnetosphere is presented. The processes discussed include adiabatic processes (with conservation of all three adiabatic invariants of charged particle motion in the magnetic field), diffusion processes (with violation of only the third or third and second invariants), and the so-called fast nonadiabatic processes, which appear to result from the action of strong electric fields.

Shalimov, V. P.↗
DOE OSTI2024

Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state

Excitation energy transfer (EET) is a key photoinduced process in biological chromophoric assemblies. Here we investigate the factors which can drive EET into efficient ultrafast sub-ps regimes. We demonstrate how a coherent transport of electronic population could facilitate this in water solvated NADH coenzyme and uncover the role of an intermediate dark charge-transfer state. High temporal resolution ultrafast optical spectroscopy gives a 54 ± 11 fs time constant for the EET process. Nonadiabatic quantum dynamical simulations computed through the time-evolution of multidimensional wavepackets suggest that the population transfer is mediated by photoexcited molecular vibrations due to strong coupling between the electronic states. The polar aqueous solvent environment leads to the active participation of a dark charge transfer state, accelerating the vibronically coherent EET process in favorably stacked conformers and solvent cavities. Our work demonstrates how the interplay of structural and environmental factors leads to diverse pathways for the EET process in flexible heterodimers and provides general insights relevant for coherent EET processes in stacked multichromophoric aggregates like DNA strands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1975

Air motion determination by tracking humidity patterns in isentropic layers

Determining air motions by tracking humidity patterns in isentropic layers was investigated. Upper-air rawinsonde data from the NSSL network and from the AVE-II pilot experiment were used to simulate temperature and humidity profile data that will eventually be available from geosynchronous satellites. Polynomial surfaces that move with time were fitted to the mixing-ratio values of the different isentropic layers. The velocity components of the polynomial surfaces are part of the coefficients that are determined in order to give an optimum fitting of the data. In the mid-troposphere, the derived humidity motions were in good agreement with the winds measured by rawinsondes so long as there were few or no clouds and the lapse rate was relatively stable. In the lower troposphere, the humidity motions were unreliable primarily because of nonadiabatic processes and unstable lapse rates. In the upper troposphere, the humidity amounts were too low to be measured with sufficient accuracy to give reliable results. However, it appears that humidity motions could be used to provide mid-tropospheric wind data over large regions of the globe.

Mancuso, R. L.↗
NASA NTRS1976

Effects of surface temperature and Reynolds number on heat transfer to the Shuttle Orbiter leeward fuselage

Heat-transfer data obtained at hypersonic shock tunnel conditions and three-dimensional flow field computations were used to study the influence of surface temperature and Reynolds number on the heating experienced by the leeward fuselage area of the Space Shuttle Orbiter configuration. The basic results of this study indicate that systematic variations in the average total enthalpy within a boundary layer (as obtained through controlled nonadiabatic processes) has an influence on the heat transfer to downstream areas which can be correlated; even in three-dimensional separated flow areas. Specifically, the average separated-flow Stanton number for the fuselage leeward surface is shown to be moderately dependent on the windward-wall to free-stream total temperature ratio.

Bertin, J. J.↗
NASA NTRS1983

Energy and charge distribution of energetic helium ions in the outer radiation belt of the earth

The first direct measurement of the charge states of helium at energies greater than 0.5 MeV/nucleon in the outer radiation belt, obtained aboard the ISEE-1 spacecraft in 1977, is reported. High abundances of singly ionized helium, with He(+)/He(2+) = 0.4 + or - 0.1 at L = 3.3 was found during one perigee pass, with a sudden decrease of that ratio by a factor of about 10 between L = 3.3 and 3.7. It is shown that nonstationary and/or nonadiabatic processes may play an important role for the distribution of helium ions in the outer radiation belt.

Klecker, B.↗
NASA NTRS1984

A conjecture concerning thermodynamic limits to solar atmospheric heating

Considering the solar atmosphere in its entirety, that large-scale nonadiabatic processes (MHD waves, and so on) effectively tend to yield an 'equalization of temperature', such that the atmospheric temperature is limited to the base temperature associated with its heat source. This conjecture suggests that (1) the chromospheric temperature is limited by the granulation base temperature (10,000 K), (2) the spicule temperatures are limited by the base temperature (100,000 K) where the supergranular cells form, and (3) the quiet coronal temperature is less than or equal to the convection zone base temperature (2,000,000 K). Thermodynamical arguments are provided which may serve to augment the detailed heating models wherein large-scale mechanical energy is transported into the solar atmosphere involving MHD waves, current dissipation, and other nonthermal processes.

Schatten, K. H.↗
NASA NTRS1989

Feasibility of reduced gravity experiments involving quiescent, uniform particle cloud combustion

The study of combustible particle clouds is of fundamental scientific interest as well as a practical concern. The principal scientific interests are the characteristic combustion properties, especially flame structure, propagation rates, stability limits, and the effects of stoichiometry, particle type, transport phenomena, and nonadiabatic processes on these properties. The feasibility tests for the particle cloud combustion experiment (PCCE) were performed in reduced gravity in the following stages: (1) fuel particles were mixed into cloud form inside a flammability tube; (2) when the concentration of particles in the cloud was sufficiently uniform, the particle motion was allowed to decay toward quiescence; (3) an igniter was energized which both opened one end of the tube and ignited the suspended particle cloud; and (4) the flame proceeded down the tube length, with its position and characteristic features being photographed by high-speed cameras. Gravitational settling and buoyancy effects were minimized because of the reduced gravity enviroment in the NASA Lewis drop towers and aircraft. Feasibility was shown as quasi-steady flame propagation which was observed for fuel-rich mixtures. Of greatest scientific interest is the finding that for near-stoichiometric mixtures, a new mode of flame propagation was observed, now called a chattering flame. These flames did not propagate steadily through the tube. Chattering modes of flame propagation are not expected to display extinction limits that are the same as those for acoustically undisturbed, uniform, quiescent clouds. A low concentration of fuel particles, uniformly distributed in a volume, may not be flammable but may be made flammable, as was observed, through induced segregation processes. A theory was developed which showed that chattering flame propagation was controlled by radiation from combustion products which heated the successive discrete laminae sufficiently to cause autoignition.

Ross, Howard D.↗
NASA NTRS1990

Supersonic convection

Numerical simulations with high spatial resolution are used to study that the combined effects of stratification, pressure gradients, and nonadiabatic processes can lead to the formation of regions of supersonic motions near the upper thermal boundary layer. Within these regions, the dynamics is dominated by nonstationary shock structures. These form near the downflow sites and propagate upstream along the boundary layer to the upflow regions where they weaken and eventually disappear. The shock cycle, consisting of the formation, propagation, and disappearance of shock structures, has a time scale comparable to the sound crossing time over a portion of the convective cell, giving rise to vigorous time dependence in the convection.

Cattaneo, Fausto↗
NASA NTRS1992

The formation of the wall region - Consequences in the near earth magnetotail

This paper discusses important new findings obtained from global kinetic simulations of magnetotail plasma. A region of strongly nonadiabatic ion acceleration (known as the wall region) exists in the near earth tail and demarcates two very different regimes of ion motion: adiabatic and quasi-adiabatic. A strong enhancement of the cross-tail current occurs on the tailward side of the wall. A comparison of numerical and adiabatic pressure profiles indicates that nonadiabatic processes operating in this region may contribute significantly to a pressure balance relief in the course of quasi-steady magnetospheric convection.

Ashour-Abdalla, Maha↗
NASA NTRS1992

Effects of near-Earth stochastic acceleration and reflections of magnetotail ions on the formation of auroral arcs

Findings obtained from global kinetic simulations of magnetotail plasma are discussed. A region of strongly nonadiabatic ion acceleration (known as the 'wall' region) exists in the near earth tail and demarcates two very different regimes of ion motion: adiabatic and quasi-adiabatic. After convection through the wall, ion distributions rapidly become isotropized and thermalized. A strong enhancement of the cross tail current occurs on the tailward side of the wall. Comparison of numerical and adiabatic pressure profiles indicates that nonadiabatic processes operating in this region may contribute significantly to a pressure balance relief in the course of quasi-steady magnetospheric convection.

Ashour-Abdalla, Maha↗
NASA NTRS1995

Test-particle simulations in increasingly strong turbulence

Quasi-linear theory supposes that the energy in resonant fluctuations is small compared to that in the mean magnetic field. This is evident in the fact that the zeroth-order particle trajectories are helices about a mean field B(sub o) that is spatially uniform over many correlation lengths. However, in the solar wind it is often the case that the fluctuating part of the field is comparable in magnitude to the mean part. It is generally expected that quasi-linear theory remains viable for particles that are in resonance with a region of the fluctuation spectrum having only small energy density, but even so, care must be taken when comparing simulations to theoretical predictions. We have performed a series of test-particle simulations to explore the evolution of ion distributions in turbulent situations with varying levels of magnetic fluctuations. As delta-B/B(sub o) is increased the distinctions among absolute pitch angle (defined relative to B(sub o)), local pitch angle (defined relative to B(x)), and magnetic moment become important, some of them exhibiting periodic sloshing unrelated to the nonadiabatic processes of interest. Comparing and contrasting the various runs illustrates the phenomena that must be considered when the premise underlying quasi-linear theory are relaxed.

Pontius, D. H., Jr.↗
DOE OSTI2026

Transition-state lattice modes and the breakdown of adiabatic tunneling for hydrogen and deuterium in bcc Nb

Interstitial hydrogen and deuterium in body-centered-cubic metals constitute archetypal quantum tunneling systems. Their relevance has been renewed by the connection between hydrogenic tunneling in Nb and defect-induced decoherence in superconducting qubits, motivating a predictive microscopic theory. Existing theoretical treatments invoke an adiabatic separation between the light interstitial and the host lattice, an assumption whose validity has not been rigorously established for hydrogenic species. Here, we show that the experimentally measured tunnel splittings of O-trapped H and D in bcc Nb are quantitatively reproduced only within a five-dimensional (5D) Lattice-Renormalized Born-Oppenheimer (LRBO) framework. This approach treats three interstitial modes and two judiciously selected lattice modes, which includes a transition-state mode, on equal quantum footing. By recasting nested Born-Oppenheimer hierarchies within this same formalism and benchmarking against modern \textit{ab initio} potential energy surfaces, we show that adiabatic separation of the light particle from lattice dynamics is satisfied only in the positive-muon ($μ^{+}$) mass limit. In contrast, tunneling for H and D is fundamentally a collective, nonadiabatic process mediated by anharmonic lattice couplings. Finally, we show that the breakdown of adiabaticity can be anticipated from simple energy estimates involving the ground-state light-particle energy evaluated at a small number of fixed lattice configurations, providing a practical criterion for assessing the validity of adiabatic tunneling theories in other systems.

Pritchard, P. Graham [Northwestern U.]↗
DOE OSTI2022

Solvated Nuclear–Electronic Orbital Structure and Dynamics

Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. Here, the effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1979

Semiclassical theory of electronically nonadiabatic transitions in molecular collision processes

An introductory account of the semiclassical theory of the S-matrix for molecular collision processes is presented, with special emphasis on electronically nonadiabatic transitions. This theory is based on the incorporation of classical mechanics with quantum superposition, and in practice makes use of the analytic continuation of classical mechanics into the complex space of time domain. The relevant concepts of molecular scattering theory and related dynamical models are described and the formalism is developed and illustrated with simple examples - collinear collision of the A+BC type. The theory is then extended to include the effects of laser-induced nonadiabatic transitions. Two bound continuum processes collisional ionization and collision-induced emission also amenable to the same general semiclassical treatment are discussed.

Lam, K. S.↗
DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Modified Fermi’s golden rule rate expressions

Fermi’s golden rule (FGR) serves as the basis for many expressions of spectroscopic observables and quantum transition rates. The utility of FGR has been demonstrated through decades of experimental confirmation. However, there still remain important cases where the evaluation of a FGR rate is ambiguous or ill-defined. Examples are cases where the rate has divergent terms due to the sparsity in the density of final states or time dependent fluctuations of system Hamiltonians. Strictly speaking, assumptions of FGR are no longer valid for such cases. However, it is still possible to define modified FGR rate expressions that are useful as effective rates. The resulting modified FGR rate expressions resolve a long standing ambiguity often encountered in using FGR and offer more reliable ways to model general rate processes. Finally, simple model calculations illustrate the utility and implications of new rate expressions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗