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Results for “adiabatic approximation”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes

We investigate the incorporation of the surface-leaking (SL) algorithm into Tully’s fewest-switches surface hopping (FSSH) algorithm to simulate some electronic relaxation induced by an electronic bath in conjunction with some electronic transitions between discrete states. The resulting SL-FSSH algorithm is benchmarked against exact quantum scattering calculations for three one-dimensional model problems. The results show excellent agreement between SL-FSSH and exact quantum dynamics in the wide band limit, suggesting the potential for a SL-FSSH algorithm. Discrepancies and failures are investigated in detail to understand the factors that will limit the reliability of SL-FSSH, especially the wide band approximation. Considering the easiness of implementation and the low computational cost, we expect this method to be useful in studying processes involving both a continuum of electronic states (where electronic dynamics are probabilistic) and processes involving only a few electronic states (where non-adiabatic processes cannot ignore short-time coherence)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1975

Compaction by impact of unconsolidated lunar fines

New Hugoniot and release adiabat data for 1.8 g/cu cm lunar fines in the approximately 2 to 70 kbar range demonstrate that upon shock compression intrinsic crystal density (approximately 3.1 g/cu cm) is achieved under shock stress of 15 to 20 kbar. Release adiabat determinations indicate that measurable irreversible compaction occurs upon achieving shock pressures above approximately 4 kbar. For shocks in the approximately 7 to 15 kbar range, the inferred post-shock specific volumes observed decrease nearly linearly with increasing peak shock pressures. Upon shocking to approximately 15 kbar the post-shock density is approximately that of the intrinsic minerals. If the present data are taken to be representative of the response to impact of unconsolidated regolith material on the moon, it is inferred that the formation of appreciable quantities of soil breccia can be associated with the impact of meteoroids or ejecta at speeds as low as approximately 1 km/sec.

Ahrens, T. J.↗
DOE OSTI2015

Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: Comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment

Analytical models describing the temperature dependence of the deep tunneling rate, useful for proton, hydrogen, or hydride transfer in proteins, are developed and compared. Electronically adiabatic and non-adiabatic expressions are presented where the donor-acceptor (D-A) motion is treated either as a quantized vibration or as a classical “gating” distribution. We stress the importance of fitting experimental data on an absolute scale in the electronically adiabatic limit, which normally applies to these reactions, and find that vibrationally enhanced deep tunneling takes place on sub-ns timescales at room temperature for typical H-bonding distances. As noted previously, a small room temperature kinetic isotope effect (KIE) does not eliminate deep tunneling as a major transport channel. The quantum approach focuses on the vibrational sub-space composed of the D-A and hydrogen atom motions, where hydrogen bonding and protein restoring forces quantize the D-A vibration. A Duschinsky rotation is mandated between the normal modes of the reactant and product states and the rotation angle depends on the tunneling particle mass. This tunnel-mass dependent rotation contributes substantially to the KIE and its temperature dependence. The effect of the Duschinsky rotation is solved exactly to find the rate in the electronically non-adiabatic limit and compared to the Born-Oppenheimer (B-O) approximation approach. The B-O approximation is employed to find the rate in the electronically adiabatic limit, where we explore both harmonic and quartic double-well potentials for the hydrogen atom bound states. Both the electronically adiabatic and non-adiabatic rates are found to diverge at high temperature unless the proton coupling includes the often neglected quadratic term in the D-A displacement from equilibrium. A new expression is presented for the electronically adiabatic tunnel rate in the classical limit for D-A motion that should be useful to experimentalists working near room temperature. This expression also holds when a broad protein conformational distribution of D-A equilibrium distances dominates the spread of the D-A vibrational wavefunction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Effect of inlet temperature and pressure on emissions from a premixing gas turbine primary zone combustor

Experiments were conducted to determine the performance of a premixing prevaporizing gas turbine primary zone combustor design over a range of combustor inlet temperatures from 700 to 1000 K and a range of inlet pressures from 40 to 240 N/sq cm. The 1 meter long combustor could be operated at pressures up to and including 120 N/sq cm without autoignition in the premixing duct or flashback from the stabilized combustion zone. Autoignition occurred in the mixer tube at the 240 N/sq cm pressure level with an entrance temperature of 830 K and a mixer residence time of 4 msec. Measured NOx level, combustion inefficiency, and hydrocarbon emission index correlated well with adiabatic flame temperature. The NOx levels varied from approximately 0.2 to 2.0 g NO2/kg fuel at combustion inefficiencies from 4 to 0.04 percent, depending upon adiabatic flame temperature and pressure. Measured NOx levels were sensitive to pressure. Tests were made at equivalence ratios ranging from 0.35 to 0.65. The overall total pressure drop for the configuration varied slightly with reference velocity and equivalence ratio, but never exceeded 3 percent.

Roffe, G.↗
DOE OSTI2014

Transitionless driving on adiabatic search algorithm

We study quantum dynamics of the adiabatic search algorithm with the equivalent two-level system. Its adiabatic and non-adiabatic evolution is studied and visualized as trajectories of Bloch vectors on a Bloch sphere. We find the change in the non-adiabatic transition probability from exponential decay for the short running time to inverse-square decay in asymptotic running time. The scaling of the critical running time is expressed in terms of the Lambert W function. We derive the transitionless driving Hamiltonian for the adiabatic search algorithm, which makes a quantum state follow the adiabatic path. We demonstrate that a uniform transitionless driving Hamiltonian, approximate to the exact time-dependent driving Hamiltonian, can alter the non-adiabatic transition probability from the inverse square decay to the inverse fourth power decay with the running time. This may open up a new but simple way of speeding up adiabatic quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Charged particle motion in electromagnetic fields varying moderately rapidly in space

Electromagnetic fields are considered which vary on the space scale of the geometric mean of the Larmor radius and the much larger scale length of variation of the magnetic field lines. It is first shown that the magnetic moment is an adiabatic invariant, even though the usual arguments for its existence fail. The motion of the guiding center is then examined. For perpendicular drifts in magnitude comparable with the particle speed, the subsequent motion is dominated by electrostatic effects. The motion of particles along the field lines occurs on a much slower time scale than the perpendicular drift time scale. When the guiding center motion is approximately periodic in time, a second adiabatic invariant exists, the magnetic flux enclosed by the almost periodic orbit. When the perpendicular drift is small compared with the particle speed, the parallel motion and the perpendicular drift occur on the same, slow timescale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Primordial magnetic fields generated by the non-adiabatic fluctuations at pre-recombination era

In the pre-recombination era, cosmological density fluctuations can naturally generate magnetic fields through Thomson scatterings. In previous studies, only the magnetic field generation from the initially- adiabatic fluctuations has been considered. Here we investigate the generation of cosmological magnetic fields sourced by the primordial non-adiabatic fluctuations based on the cosmological perturbation theory, using the tight-coupling approximations between photon and baryon fluids. It is found that the magnetic fields from the non-adiabatic fluctuations can arise at the first-order expansion of the tight coupling approximation. This result is in contrast to the case of adiabatic initial fluctuations, where the magnetic fields can be generated only at the second-order. In a general case where the primordial density perturbations contain small non-adiabatic fluctuations on the top of the dominant adiabatic ones, we show that the leading source of magnetic fields is given by the second-order coupling of the adiabatic and non-adiabatic fluctuations. We calculate the power spectrum of the generated magnetic fields when the non-adiabatic fluctuations have a blue power spectrum, which has been suggested by recent cosmological observations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Utilization of waste heat in trucks for increased fuel economy

The waste heat utilization concepts include preheating, regeneration, turbocharging, turbocompounding, and Rankine engine compounding. Predictions are based on fuel-air cycle analyses, computer simulation, and engine test data. All options are evaluated in terms of maximum theoretical improvements, but the Diesel and adiabatic Diesel are also compared on the basis of maximum expected improvement and expected improvement over a driving cycle. The study indicates that Diesels should be turbocharged and aftercooled to the maximum possible level. The results reveal that Diesel driving cycle performance can be increased by 20% through increased turbocharging, turbocompounding, and Rankine engine compounding. The Rankine engine compounding provides about three times as much improvement as turbocompounding but also costs about three times as much. Performance for either can be approximately doubled if applied to an adiabatic Diesel.

Leising, C. J.↗
DOE OSTI2016

Coherent states, quantum gravity, and the Born-Oppenheimer approximation. I. General considerations

This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity framework, especially the canonical formulation of the latter. The analysis presented here fits into a rather general framework and offers a solution to the problem of applying the usual Born-Oppenheimer ansatz for molecular (or structurally analogous) systems to more general quantum systems (e.g., spin-orbit models) by means of space adiabatic perturbation theory. The proposed solution is applied to a simple, finite dimensional model of interacting spin systems, which serves as a non-trivial, minimal model of the aforesaid problem. Furthermore, it is explained how the content of this article and its companion affect the possible extraction of quantum field theory on curved spacetime from loop quantum gravity (including matter fields).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluating the Conservation of Energy Variables in Simulations of Deep Moist Convection

Abstract It is often assumed in parcel theory calculations, numerical models, and cumulus parameterizations that moist static energy (MSE) is adiabatically conserved. However, the adiabatic conservation of MSE is only approximate because of the assumption of hydrostatic balance. Two alternative variables are evaluated here: MSE − IB and MSE + KE, wherein IB is the path integral of buoyancy ( B ) and KE is kinetic energy. Both of these variables relax the hydrostatic assumption and are more precisely conserved than MSE. This article quantifies the errors that result from assuming that the aforementioned variables are conserved in large-eddy simulations (LES) of both disorganized and organized deep convection. Results show that both MSE − IB and MSE + KE better predict quantities along trajectories than MSE alone. MSE − IB is better conserved in isolated deep convection, whereas MSE − IB and MSE + KE perform comparably in squall-line simulations. These results are explained by differences between the pressure perturbation behavior of squall lines and isolated convection. Errors in updraft B diagnoses are universally minimized when MSE − IB is assumed to be adiabatically conserved, but only when moisture dependencies of heat capacity and temperature dependency of latent heating are accounted for. When less accurate latent heat and heat capacity formulae were used, MSE − IB yielded poorer B predictions than MSE due to compensating errors. Our results suggest that various applications would benefit from using either MSE − IB or MSE + KE instead of MSE with properly formulated heat capacities and latent heats.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

14 SOLAR ENERGY↗
DOE OSTI2023

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Time-dependent density functional theory within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange–correlation (xc) kernels. Away from the long-wavelength (or q = 0 short wave-vector) and zero-frequency (ω = 0) limit, the correlation contribution to the kernel becomes more relevant and dominant over exchange. The dielectric function, in principle, can encompass xc effects relevant to describe low-density physics. Furthermore, besides collective plasmon excitations, the dielectric function can reveal collective electron–hole excitations, often dubbed “ghost excitons.” Besides collective excitons, the physics of the low-density regime is rich, as exemplified by a static charge-density wave that was recently found for r s > 69, and was shown to be associated with softening of the plasmon mode. These excitations are seen to be present in much higher density 2D homogeneous electron gases of r s ≳ 4. Here, in this work, we perform a thorough analysis with xc model kernels for excitations of various nature. The uniform electron gas, as a useful model of real metallic systems, is used as a platform for our analysis. We highlight the relevance of exact constraints as we display and explain screening and excitations in the low-density region.

36 MATERIALS SCIENCE↗
DOE OSTI2020

K-Spin Hamiltonian for Quantum-Resolvable Markov Decision Processes

The Markov decision process is the mathematical formalization underlying the modern field of reinforcement learning when transition and reward functions are unknown. We derive a pseudo-Boolean cost function that is equivalent to a K-spin Hamiltonian representation of the discrete, finite, discounted Markov decision process with infinite horizon. This K-spin Hamiltonian furnishes a starting point from which to solve for an optimal policy using heuristic quantum algorithms such as adiabatic quantum annealing and the quantum approximate optimization algorithm on near-term quantum hardware. In arguing that the variational minimization of our Hamiltonian is approximately equivalent to the Bellman optimality condition for a prevalent class of environments we establish an interesting analogy with classical field theory. Along with proof-of-concept calculations to corroborate our formulation by simulated and quantum annealing against classical Q-Learning, we analyze the scaling of physical resources required to solve our Hamiltonian on quantum hardware.

Hamiltonian↗
DOE OSTI2015

Electronically nonadiabatic wave packet propagation using frozen Gaussian scattering

We present an approach, which allows to employ the adiabatic wave packet propagation technique and semiclassical theory to treat the nonadiabatic processes by using trajectory hopping. The approach developed generates a bunch of hopping trajectories and gives all additional information to incorporate the effect of nonadiabatic coupling into the wave packet dynamics. This provides an interface between a general adiabatic frozen Gaussian wave packet propagation method and the trajectory surface hopping technique. The basic idea suggested in [A. D. Kondorskiy and H. Nakamura, J. Chem. Phys. 120, 8937 (2004)] is revisited and complemented in the present work by the elaboration of efficient numerical algorithms. We combine our approach with the adiabatic Herman-Kluk frozen Gaussian approximation. The efficiency and accuracy of the resulting method is demonstrated by applying it to popular benchmark model systems including three Tully’s models and 24D model of pyrazine. It is shown that photoabsorption spectrum is successfully reproduced by using a few hundreds of trajectories. We employ the compact finite difference Hessian update scheme to consider feasibility of the ab initio “on-the-fly” simulations. It is found that this technique allows us to obtain the reliable final results using several Hessian matrix calculations per trajectory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Assessing density functional theory in real-time and real-space as a tool for studying bacteriochlorophylls and the light-harvesting complex 2

We use real-time density functional theory on a real-space grid to calculate electronic excitations of bacteriochlorophyll chromophores of the light-harvesting complex 2 (LH2). Comparison with Gaussian basis set calculations allows us to assess the numerical trust range for computing electron dynamics in coupled chromophores with both types of techniques. Tuned range-separated hybrid calculations for one bacteriochlorophyll as well as two coupled ones are used as a reference against which we compare results from the adiabatic time-dependent local density approximation (TDLDA). The tuned range-separated hybrid calculations lead to a qualitatively correct description of the electronic excitations and couplings. They allow us to identify spurious charge-transfer excitations that are obtained with the TDLDA. When we take into account the environment that the LH2 protein complex forms for the bacteriochlorophylls, we find that it substantially shifts the energy of the spurious charge-transfer excitations, restoring a qualitatively correct electronic coupling of the dominant excitations also for TDLDA.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1978

Utilization of waste heat in trucks for increased fuel economy

Improvements in fuel economy for a broad spectrum of truck engines and waste heat utilization concepts are evaluated and compared. The engines considered are the diesel, spark ignition, gas turbine, and Stirling. The waste heat utilization concepts include preheating, regeneration, turbocharging, turbocompounding, and Rankine engine compounding. Predictions were based on fuel-air cycle analyses, computer simulation, and engine test data. The results reveal that diesel driving cycle performance can be increased by 20% through increased turbocharging, turbocompounding, and Rankine engine compounding. The Rankine engine compounding provides about three times as much improvement as turbocompounding but also costs about three times as much. Performance for either is approximately doubled if applied to an adiabatic diesel.

Leising, C. J.↗
NASA NTRS1982

Ageostrophic winds and vertical motion fields accompanying upper level jet streak propagation during the Red River Valley tornado outbreak

Preliminary results are shown relating the ageostrophic wind field, through the terms of a semigeostrophic wind equation (assuming adiabatic conditions and the geostrophic momentum approximation) to both air parcel trajectories and their vertical motion fields computed from the parcels' displacement on isentropic surfaces, with respect to pressure. The analysis of results considers both upper-level (324 K) ageostrophic fields and low-level (304 K) fields. Preliminary results tend to support Uccellini and Johnson's (1979) hypothesis concerning upper-level-jet/low-level-jet (ULJ/LLJ) coupling in the exit region of the ULJ. Future plans are described briefly for research intended to clarify the mechanism behind ULJ streak propagation, LLJ development and their relationship to the initiation of severe convection.

Moore, J. T.↗
NASA NTRS2013

Computational Studies of Magnetic Nozzle Performance

An extensive literature review of magnetic nozzle research has been performed, examining previous work, as well as a review of fundamental principles. This has allow us to catalog all basic physical mechanisms which we believe underlie the thrust generation process. Energy conversion mechanisms include the approximate conservation of the magnetic moment adiabatic invariant, generalized hall and thermoelectric acceleration, swirl acceleration, thermal energy transformation into directed kinetic energy, and Joule heating. Momentum transfer results from the interaction of the applied magnetic field with currents induced in the plasma plume., while plasma detachment mechanisms include resistive diffusion, recombination and charge exchange collisions, magnetic reconnection, loss of adiabaticity, inertial forces, current closure, and self-field detachment. We have performed a preliminary study of Hall effects on magnetic nozzle jets with weak guiding magnetic fields and weak expansions (p(sub jet) approx. = P(sub background)). The conclusion from this study is that the Hall effect creates an azimuthal rotation of the plasma jet and, more generally, creates helical structures in the induced current, velocity field, and magnetic fields. We have studied plasma jet expansion to near vacuum without a guiding magnetic field, and are presently including a guiding magnetic field using a resistive MHD solver. This research is progressing toward the implementation of a full generalized Ohm's law solver. In our paper, we will summarize the basic principle, as well as the literature survey and briefly review our previous results. Our most recent results at the time of submittal will also be included. Efforts are currently underway to construct an experiment at the University of Michigan Plasmadynamics and Electric Propulsion Laboratory (PEPL) to study magnetic nozzle physics for a RF-thruster. Our computational study will work directly with this experiment to validate the numerical model, in order to study magnetic nozzle physics and optimize magnetic nozzle design. Preliminary results from the PEPL experiment will also be presented.

Ebersohn, Frans H.↗