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Results for “ENERGY EXCHANGE”

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 OSTI2015

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential

A new non-empirical exchange energy functional of the generalized gradient approximation (GGA) type, which gives an exchange potential with the correct asymptotic behavior, is developed and explored. In combination with the Perdew-Burke-Ernzerhof (PBE) correlation energy functional, the new CAP-PBE (CAP stands for correct asymptotic potential) exchange-correlation functional gives heats of formation, ionization potentials, electron affinities, proton affinities, binding energies of weakly interacting systems, barrier heights for hydrogen and non-hydrogen transfer reactions, bond distances, and harmonic frequencies on standard test sets that are fully competitive with those obtained from other GGA-type functionals that do not have the correct asymptotic exchange potential behavior. Distinct from them, the new functional provides important improvements in quantities dependent upon response functions, e.g., static and dynamic polarizabilities and hyperpolarizabilities. CAP combined with the Lee-Yang-Parr correlation functional gives roughly equivalent results. Consideration of the computed dynamical polarizabilities in the context of the broad spectrum of other properties considered tips the balance to the non-empirical CAP-PBE combination. Intriguingly, these improvements arise primarily from improvements in the highest occupied and lowest unoccupied molecular orbitals, and not from shifts in the associated eigenvalues. Those eigenvalues do not change dramatically with respect to eigenvalues from other GGA-type functionals that do not provide the correct asymptotic behavior of the potential. Unexpected behavior of the potential at intermediate distances from the nucleus explains this unexpected result and indicates a clear route for improvement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Collisionless ion-electron energy exchange in magnetized shocks

Energy partition between ions and electrons in collisionless shocks has been a long-standing unsolved fundamental physical question. Here, we show that kinetic simulations of moderate Alfv´enic Mach number, magnetized, collisionless shocks reveal rapid, faster-than-Coulomb, energy exchange between ions and electrons when the plasma is sufficiently magnetized. Using kinetic and multi-fluid models with counter-streaming ions, we identify resonances between electron whistler and ion magnetohydrodynamic waves that account for this rapid energy exchange.

High-energy-density plasmas↗
DOE OSTI2024

Gaseous contaminant transfer in membrane-based air-to-air energy exchangers

Membrane-based air-to-air energy exchangers (M–AAEEs) transfer heat and moisture between building exhaust air and fresh ventilation air streams through a membrane, thereby reducing the energy required for conditioning the fresh ventilation air. Energy exchangers are typically used in buildings with relatively clean building exhaust air, such as office buildings and schools. Recently interest in using energy exchangers in a wider range of buildings has grown, to reduce the energy consumption associated with the heating, ventilating, and air-conditioning (HVAC) systems in these buildings. However, if the building exhaust air is not clean, as would be the case for laboratories or factories, new risks are encountered when using energy exchangers. It is possible that gaseous contaminants in the exhaust air may also transfer along with the moisture through the membranes, contaminating the incoming fresh ventilation air. Current test standards provide a test procedure to determine the contamination of the fresh ventilation air by measuring the transfer of an inert tracer gas in an energy exchanger. However, the tracer gas test may not represent the transfer of common indoor air contaminants due to differences in their transport properties. Therefore, in this study, an experimental facility is developed to determine the transfer of seven different contaminants through two membranes (porous and dense) at different flow rates. Contaminant transfer is quantified using a parameter called the exhaust contaminant transfer ratio (ECTR), which gives the fraction of the contaminants transferred from the exhaust air to the fresh ventilation air. A theoretical model based on the effectiveness-number of transfer units (ε-NTU) correlation and moisture transfer resistance of the membrane is presented to determine transfer through porous membranes and validated with experimental results. The major contribution of this paper is that it presents a simple method to predict the transfer of different contaminants through a porous membrane based on the moisture transfer resistance of the membrane at different operating conditions. It is found that as contaminant diffusivity decreases, ECTR generally also decreases, and as the flow rate increases, ECTR decreases, which is consistent with the predictions from the correlation.

42 ENGINEERING↗
DOE OSTI2014

Optically tunable spin-exchange energy at donor:acceptor interfaces in organic solar cells

Spin-exchange energy is a critical parameter in controlling spin-dependent optic, electronic, and magnetic properties in organic materials. This article reports optically tunable spin-exchange energy by studying the line-shape characteristics in magnetic field effect of photocurrent developed from intermolecular charge-transfer states based on donor:acceptor (P3HT:PCBM) system. Specifically, we divide magnetic field effect of photocurrent into hyperfine (at low field < 10 mT) and spin-exchange (at high field > 10 mT) regimes. We observe that increasing photoexcitation intensity can lead to a significant line-shape narrowing in magnetic field effect of photocurrent occurring at the spin-exchange regime. We analyze that the line-shape characteristics is essentially determined by the changing rate of magnetic field-dependent singlet/triplet ratio when a magnetic field perturbs the singlet-triplet transition through spin mixing. Based on our analysis, the line-shape narrowing results indicate that the spin-exchange energy at D:A interfaces can be optically changed by changing photoexcitation intensity through the interactions between intermolecular charge-transfer states. Therefore, our experimental results demonstrate an optical approach to change the spin-exchange energy through the interactions between intermolecular charge-transfer states at donor:acceptor interface in organic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1998

Application of Parametrized Post-Newtonian Methods to the Gravitational IS of Satellite Energy Exchange Data

Project Satellite Energy Exchange (SEE) is a free-flying, high altitude satellite that utilizes space to construct a passive, low-temperature, nano-g environment in order to accurately measure the poorly known gravitational constant G plus other gravitational parameters that are difficult to measure in an earth-based laboratory. Eventually data received from SEE must be analyzed using a model of the gravitational interaction including parameters that describe deviations from general relativity and experiment. One model that can be used to fit tile data is the Parametrized post- Newtonian (PPN) approximation of general relativity (GR) which introduces ten parameters which have specified values in (GR). It is the lowest-order, consistent approximation that contains non linear terms. General relativity predicts that the Robertson parameters, gamma (light deflection), and beta (advance of the perihelion), are both 1 in GR. Another eight parameters, alpha(sub k), k=1,2,3 and zeta(sub k), k=1,2,3,4 and Xi are all zero in GR. Non zero values for alpha(sub k) parameters predict preferred frame effects; for zeta(sub k) violations of globally conserved quantities such as mass, momentum and angular momentum; and for Xi a contribution from the Whitehead theory of gravitation, once thought to be equivalent to GR. In addition, there is the possibility that there may be a preferred frame for the universe. If such a frame exists, then all observers must measure the velocity omega of their motion with respect to this universal rest frame. Such a frame is somewhat reminiscent of the concept of the ether which was supposedly the frame in which the velocity of light took the value c predicted by special relativity. The SEE mission can also look for deviations from the r(exp -2) law of Newtonian gravity, adding parameters alpha and lamda for non Newtonian behavior that describe the magnitude and range of the r(exp -2) deviations respectively. The foundations of the GR supposedly agree with Newtonian gravity to first order so that the parameters alpha and lamda are zero in GR. More important, however, GR subsequently depends on this Newtonian approximation to build up the non linear higher-order terms which forms the basis of the PPN frame work.

Smalley, Larry L.↗
DOE OSTI2014

Towards improved local hybrid functionals by calibration of exchange-energy densities

A new approach for the calibration of (semi-)local and exact exchange-energy densities in the context of local hybrid functionals is reported. The calibration functions are derived from only the electron density and its spatial derivatives, avoiding spatial derivatives of the exact-exchange energy density or other computationally unfavorable contributions. The calibration functions fulfill the seven more important out of nine known exact constraints. It is shown that calibration improves substantially the definition of a non-dynamical correlation energy term for generalized gradient approximation (GGA)-based local hybrids. Moreover, gauge artifacts in the potential-energy curves of noble-gas dimers may be corrected by calibration. The developed calibration functions are then evaluated for a large range of energy-related properties (atomization energies, reaction barriers, ionization potentials, electron affinities, and total atomic energies) of three sets of local hybrids, using a simple one-parameter local-mixing. The functionals are based on (a) local spin-density approximation (LSDA) or (b) Perdew-Burke-Ernzerhof (PBE) exchange and correlation, and on (c) Becke-88 (B88) exchange and Lee-Yang-Parr (LYP) correlation. While the uncalibrated GGA-based functionals usually provide very poor thermochemical data, calibration allows a dramatic improvement, accompanied by only a small deterioration of reaction barriers. In particular, an optimized BLYP-based local-hybrid functional has been found that is a substantial improvement over the underlying global hybrids, as well as over previously reported LSDA-based local hybrids. It is expected that the present calibration approach will pave the way towards new generations of more accurate hyper-GGA functionals based on a local mixing of exchange-energy densities.

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

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

In this report, we characterize the kinetics and dynamics of energy exchange between intramolecular and intermolecular degrees of freedom (DoF) in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). All-atom molecular dynamics (MD) simulations are used to obtain predictions for relaxation from certain limiting initial distributions of energy between the intra- and intermolecular DoF. The results are used to parameterize a coarse-grained Dissipative Particle Dynamics at constant Energy (DPDE) model for TATB. Each TATB molecule in the DPDE model is represented as an all-atom, rigid-molecule mesoparticle, with explicit external (molecular translational and rotational) DoF and coarse-grained implicit internal (vibrational) DoF. In addition to conserving linear and angular momentum, the DPDE equations of motion conserve the total system energy provided that particles can exchange energy between their external and internal DoF. The internal temperature of a TATB molecule is calculated using an internal equation of state, which we develop here, and the temperatures of the external and internal DoF are coupled using a fluctuation-dissipation relation. The DPDE force expression requires specification of the input parameter σ that determines the rate at which energy is exchanged between external and internal DoF. We adjusted σ based on the predictions for relaxation processes obtained from MD simulations. The parameterized DPDE model was employed in large-scale simulations of shock compression of TATB. We show that the rate of energy exchange governed by σ can significantly influence the transient behavior of the system behind the shock.

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

Energy exchange dynamics across L–H transitions in NSTX

Here, we studied the energy exchange dynamics across the low-to-high-confinement (L–H) transition in NSTX discharges using the gas-puff imaging (GPI) diagnostic. The investigation focused on the energy exchange between flows and turbulence to help clarify the mechanism of the L–H transition. We applied this study to three types of heating schemes, including a total of 17 shots from the NSTX 2010 campaign run. Results show that the edge fluctuation characteristics (fluctuation levels, radial and poloidal correlation lengths) measured using GPI do not vary just prior to the H-mode transition, but change after the transition. Using a velocimetry approach (orthogonal-dynamics programming), velocity fields of a $24\times 30$ cm GPI view during the L–H transition were obtained with good spatial (~1 cm) and temporal (~2.5 μs) resolutions. Analysis using these velocity fields shows that the production term is systematically negative just prior to the L–H transition, indicating a transfer from mean flows to turbulence, which is inconsistent with the predator–prey paradigm. Moreover, the inferred absolute value of the production term is two orders of magnitude too small to explain the observed rapid L–H transition. These discrepancies are further reinforced by consideration of the ratio between the kinetic energy in the mean flow to the thermal free energy, which is estimated to be much less than 1, suggesting again that the turbulence depletion mechanism may not play an important role in the transition to the H-mode. Although the Reynolds work therefore appears to be too small to directly deplete the turbulent free energy reservoir, order-of-magnitude analysis shows that the Reynolds stress may still make a non-negligible contribution to the observed poloidal flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Energy Exchange Dynamics across L-H Transitions in NSTX

We studied the energy exchange dynamics across the low-to-high-confinement (L-H) in NSTX discharges using the gas-puff imaging (GPI) diagnotic. The investigation focused on the energy exchange between flows and turbulence, to help clarify the mechanism of the L-H transition. We apply this study to three type of heating schemes, including a total of 17 shots from the NSTX 2010 campaign run. Results show that the edge fluctuation characteristics (fluctuation levels, radial and poloidal correlation lengths) measured using GPI do not vary just prior to the H-mode transition, but change after the transition. Using a velocimetry approach (orthogonal-programming decomposition), velocity fields of a 24 $\times$ 30 cm GPI view during the L-H transition were obtained with good spatial ($\sim$1 cm) and temporal ($\sim$2.5 $\mu$s) resolutions. Analysis using these velocity fields shows that the production term is systematically negative just prior to the L-H transition indicating transfer from mean flows to turbulence, which is inconsistent with the predator-prey paradigm. Moreover, using the inferred absolute value of the production term, an estimate of the L-H transition duration is found to be 25 ms, which is much larger than the measured duration. These discrepancies are further reinforced by consideration of the ratio between the kinetic energy in the mean flow to the thermal free energy, which is estimated to be much less than 1, suggesting again that turbulence depletion mechanism may not be playing an important role in the transition to the H-mode. Although the Reynolds work is too small to directly deplete the turbulent free energy reservoir, order-of-magnitude analysis shows that the Reynolds stress may still make a non-negligible contribution to the observed poloidal flows.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Energy Exchange Pre-Conference Workshop: Distributed Energy Technologies for Resilience and Cost Savings

Distributed energy resources (DERs) include renewable energy (RE) technologies, storage, and combined heat and power (CHP). DERs can provide revenue streams and savings while grid connected. Savings may allow for the incorporation of additional microgrid components. When integrated into a microgrid, DERs can increase survival time during a grid outage when fuel supplies are limited.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2013

Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions

We present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been implemented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ in terms of a systematically improvable basis set which is equivalent to plane waves, it is possible to achieve large basis set accuracy in routine calculations. The spatial localisation of the NGWFs allows us to exploit the exponential decay of the density matrix in systems with a band gap in order to compute the exchange energy with a computational effort that increases linearly with the number of atoms. We describe the implementation of this approach in the ONETEP program for linear-scaling first principles quantum mechanical calculations. We present extensive numerical validation of all the steps in our method. Furthermore, we find excellent agreement in energies and structures for a wide variety of molecules when comparing with other codes. We use our method to perform calculations with the B3LYP exchange-correlation functional for models of myoglobin systems bound with O{sub 2} and CO ligands and confirm that the same qualitative behaviour is obtained as when the same myoglobin models are studied with the DFT+U approach which is also available in ONETEP. Finally, we confirm the linear-scaling capability of our method by performing calculations on polyethylene and polyacetylene chains of increasing length.

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

Processes of energy exchange in systems of nonidentical particles with inhomogeneous sources of heat

Processes of energy exchange in dissipative systems of nonidentical interacting particles (having different sizes, charges, etc.) with an inhomogeneous distribution of sources of heat and/or any other sources of stochastic kinetic energy are considered. A theoretical model is proposed for analyzing the energy balance in such systems. Analytical relations describing the redistribution of the “kinetic temperature” between interacting particles of the system are obtained within this model. These relations are tested by the numerical simulation of the problem for Yukawa systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Stagnation point nonequilibrium radiative heating and the influence of energy exchange models

A nonequilibrium radiative heating prediction method has been used to evaluate several energy exchange models used in nonequilibrium computational fluid dynamics methods. The radiative heating measurements from the FIRE II flight experiment supply an experimental benchmark against which different formulations for these exchange models can be judged. The models which predict the lowest radiative heating are found to give the best agreement with the flight data. Examination of the spectral distribution of radiation indicates that despite close agreement of the total radiation, many of the models examined predict excessive molecular radiation. It is suggested that a study of the nonequilibrium chemical kinetics may lead to a correction for this problem.

Hartung, Lin C.↗
NASA NTRS1991

Stagnation Point Nonequilibrium Radiative Heating and the Influence of Energy Exchange Models

A nonequilibrium radiative heating prediction method has been used to evaluate several energy exchange models used in nonequilibrium computational fluid dynamics methods. The radiative heating measurements from the FIRE II flight experiment supply an experimental benchmark against which different formulations for these exchange models can be judged. The models which predict the lowest radiative heating are found to give the best agreement with the flight data. Examination of the spectral distribution of radiation indicates that despite close agreement of the total radiation, many of the models examined predict excessive molecular radiation. It is suggested that a study of the nonequilibrium chemical kinetics may lead to a correction for this problem.

Hartung, Lin C.↗
DOE OSTI2013

Energy exchange between electromagnetic waves on the director diffraction grating in planar waveguide with nematic layer

The energy exchange between two coupled TE modes on the diffraction grating of the director in a planar waveguide containing a nematic liquid crystal layer is calculated. The diffraction grating is induced by an external electric field in the nematic layer with periodic anchoring energy at the waveguide surface. The intensity of the signal mode at the output of the nematic layer is calculated as a function of the amplitude and period of the anchoring-energy modulation, the nematic layer sizes, and the electric-field strength. The cases of modes with the same and opposite directions are considered. Analytical expressions for the maximum intensities of the signal mode are derived. In both cases the maximum intensity of the signal mode increases with an increase in the electric-field strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗