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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exciton Transfer Between Extended Electronic States in Conjugated Inter-Polyelectrolyte Complexes

Artificial light harvesting, a process that involves converting sunlight into chemical potential energy, is considered to be a promising part of the overall solution to address urgent global energy challenges. Conjugated polyelectrolyte complexes (CPECs) are particularly attractive for this purpose due to their extended electronic states, tunable assembly thermodynamics, and sensitivity to their local environment. Importantly, ionically assembled complexes of conjugated polyelectrolytes can act as efficient donor-acceptor pairs for electronic energy transfer (EET). However, to be of use in material applications, we must understand how modifying the chemical structure of the CPE backbone alters the EET rate beyond spectral overlap considerations. In this report we investigate the dependence of the EET efficiency and rate on the electronic structure and excitonic wave function of the CPE backbone. To do so, we synthesized a series of alternating copolymers where the electronic states are systematically altered by introducing comonomers with electron withdrawing and electron-rich character while keeping the linear ionic charge density nearly fixed. We find evidence that the excitonic coupling may be significantly affected by the exciton delocalization radius, in accordance with analytical models based on the line-dipole approximation and quantum chemistry calculations. Our results imply that care should be taken when selecting CPE components for optimal CPEC EET. These results have implications for using CPECs as key components in water-based light-harvesting materials, either as standalone assemblies or as adsorbates on nanoparticles and thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

A new analysis of charge transfer and polarization for ligand-metal bonding - Model studies of Al4CO and Al4NH3

The nature of the bonding of CO and NH3 ligands to Al is analyzed, and the intra-unit charge polarization and inter-unit donation for the interaction of ligands with metals are studied. The consequences of metal-to-ligand and ligand-to-metal charge transfer are separately considered by performing a constrained space orbital variation (CSOV) with the electrons of the metal member of the complex in the field of frozen ligand. The electrons of the metal atoms are then frozen in the relaxed distribution given by the CSOV SCF wave function and the ligand electrons are allowed to relax. Quantitative measures of the importance of inter-unit charge transfers and intra-unit polarization are obtained using results of SCF studies of Al4CO and Al4NH3 clusters chosen to simulate the adsorption of the ligands at an on-top side of the Al(111) surface. The electrostatic attraction of the effective dipole moments of the metal and ligand units makes an important contribution to the bond.

Bagus, P. S.↗
NASA NTRS2012

Free-Free Transitions in the Presence of Laser Fields and Debye Potential at Very Low Incident Electron Energies

We study the free-free transition in electron-helium ion in the ground state and embedded in a Debye potential in the presence of an external laser field at very low incident electron energies. The laser field is treated classically while the collision dynamics is treated quantum mechanically. The laser field is chosen as monochromatic, linearly polarized and homogeneous. The incident electron is considered to be dressed by the laser field in a nonperturbative manner by choosing Volkov wave function for it. The scattering wave function for the incident electron on the target embedded in a Debye potential is solved numerically by taking into account the effect of electron exchange. We calculate the laser-assisted differential and total cross sections for free-free transition for absorption/emission of a single photon or no photon exchange. The results will be presented at the conference.

Bhatia, Anand↗
NASA NTRS2012

P-Wave Electron-Hydrogen Scattering

A variational wave function incorporating short range correlations via Hylleraas type functions plus long-range polarization terms of the polarized orbital type but with smooth cut-off factors has been used to calculate P-wave phase shifts for electron-hydrogen scattering. This approach gives the direct r(exp -4) potential and a non-local optical potential which is definite. The resulting phase shifts have rigorous lower bounds and the convergence is much faster than those obtained without the modification of the target function. Final results will be presented at the conference.

Bhtia, Anand↗
NASA NTRS1983

Ray-tracing studies and path-integrated gains of ELF unducted whistler mode waves in the earth's magnetosphere

Gyroresonance and Landau resonance interactions between unducted low-frequency whistler waves and trapped electrons in the earth's plasmasphere have been studied. Ray paths for waves launched near the plasmapause have been traced. In agreement with recent findings by Thorne et al. (1979), waves have been found which return through the equatorial zone with field-aligned wave normal angles. However, when the growth along the ray path is calculated for such waves, assuming an electron distribution function of the form E exp -n sin exp m alpha, it is found that for all the waves considered, the local growth rate becomes negative before plasmapause reflection, limiting the total gain to small values. Most waves reach zero gain before reflection. This is the result of Landau damping at oblique propagation angles, which necessarily occurs before reflection can take place. It is concluded that the concept of cyclic ray paths does not provide an explanation for the generation of unguided plasmaspheric hiss.

Huang, C. Y.↗
NASA NTRS1977

Magnetic field reconnection in a collisionless plasma

A reasonably consistent model of steady-state magnetic-field-line reconnection in a collisionless plasma is constructed by incorporating ion-acoustic anomalous resistance into the hydromagnetic flow in the vicinity of the x-type neutral line. The Petschek-Vasyliunas (1975) reconnection theory is applied, and properties of the ion-acoustic instability are reviewed for the case of comparable ion and electron temperatures. Nonlinear saturation of the instability is examined, the saturation wave intensity is determined as a function of electron drift speed and electron/ion temperature ratio, and the computed wave intensities are used to estimate the steady electric field in the neutral region. Ion-acoustic anomalous resistance is shown to limit the electron drift speed to slightly above the marginally stable value. A model for the resistive-diffusion region is constructed which incorporates the properties of ion-acoustic anomalous resistance, and an approximate solution for the external flow region is matched to the resistive-region solution. It is found that the two solutions are sensibly matched only for a restricted range of upstream plasma parameters. Limitations and possible extensions of the model are discussed.

Coroniti, F. V.↗
NASA NTRS1989

Excitation of low-frequency waves by auroral electron beams

The electron distribution functions measured by the Dynamics Explorer 1 satellite during an auroral pass in 1981 are used in a linear instability analysis of low-frequency electromagnetic and electrostatic waves near and below the hydrogen gyrofrequency. It is suggested that the low-frequency electric and magnetic noise in the auroral zone might be explained by O and H electromagnetic ion cyclotron waves excited by energetic electron beams. An instability analysis suggests that upward and downward streaming electrons throughout the central plasma sheet region provide the free energy for heating oxygen ion through oxygen electrostatic ion cyclotron waves.

Lin, C. S.↗
DOE OSTI2022

Prediction of correlation energies using variational subspace valence bond

In the variational subspace valence bond (VSVB) [G. D. Fletcher, J. Chem. Phys. 142, 134112 (2015)] method, the electronic orbitals comprising the wave function correspond to chemically meaningful objects, such as bonds, lone pairs, atomic cores, and so on. Selected regions of a molecule (for example, a single chemical bond, as opposed to all the bonds) can be modeled with different levels of basis set and possible methods for modeling correlation from the other regions. The interactions between the components of a molecule (say, a bond and a neighboring orbital) can then be studied in detail for their impact on a chemical phenomenon while avoiding the expense of necessarily applying the higher levels and methods to the entire molecule. Here, this work presents the theoretical basis for modeling correlation effects between specific electron pairs by incorporating terms in the inter-electronic coordinates (“r 12 ”) into VSVB. The approach is validated with calculations on small systems using single-reference wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantum control of exciton wave functions in 2D semiconductors

Excitons—bound electron-hole pairs—play a central role in light-matter interaction phenomena and are crucial for wide-ranging applications from light harvesting and generation to quantum information processing. A long-standing challenge in solid-state optics has been to achieve precise and scalable control over excitonic motion. We present a technique using nanostructured gate electrodes to create tailored potential landscapes for excitons in 2D semiconductors, enabling in situ wave function shaping at the nanoscale. Our approach forms electrostatic traps for excitons in various geometries, such as quantum dots, rings, and arrays thereof. We show independent spectral tuning of spatially separated quantum dots, achieving degeneracy despite material disorder. Owing to the strong light-matter coupling of excitons in 2D semiconductors, we observe unambiguous signatures of confined exciton wave functions in optical reflection and photoluminescence measurements. This work unlocks possibilities for engineering exciton dynamics and interactions at the nanometer scale, with implications for optoelectronic devices, topological photonics, and quantum nonlinear optics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1986

Semiconductor superlattice photodetectors

Superlattice photodetectors were investigated. A few major physical processes in the quantum-well heterostructures related to the photon detection and electron conduction mechanisms, the field effect on the wave functions and the energy levels of the electrons, and the optical absorption with and without the photon assistance were studied.

Chuang, S. L.↗
DOE OSTI2022

On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments

Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal matrix elements of the NOCI matrix, while the second incorporates the dynamic correlation explicitly in the fragment wave functions used to construct the many-electron basis functions of the NOCI. The two approaches are illustrated for the calculation of the electronic coupling relevant in singlet fission and the coupling of spin moments in organic radicals. Comparison of the calculated diabatic couplings, the NOCI energies and wave functions shows that dynamic electron correlation is not only efficiently but also effectively incorporated by the shifting approach and can largely affect the coupling between electronic states. Additionally, it brings the NOCI coupling of the spin moments in close agreement with benchmark calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Ionization of K-shell electrons by highly relativistic protons

A comparative study of three theoretical formalisms by Anholt et al. (1976), Scofield (1978), and Becker et al. (1985) for K-shell ionization by highly relativistic protons has been carried out. The importance of the spin-flip mechanism is emphasized. It is concluded that in the analysis of such inner-shell ionization processes, an accurate description of the projectile-target interaction is of much more significance than the accuracy of the wave functions of the atomic electrons.

Rustgi, M. L.↗
DOE OSTI2022

Reconstructing the exit wave of 2D materials in high-resolution transmission electron microscopy using machine learning

Reconstruction of the exit wave function is an important route to interpreting high-resolution transmission electron microscopy (HRTEM) images. Here we demonstrate that convolutional neural networks can be used to reconstruct the exit wave from a short focal series of HRTEM images, with a fidelity comparable to conventional exit wave reconstruction. We use a fully convolutional neural network based on the U-Net architecture, and demonstrate that we can train it on simulated exit waves and simulated HRTEM images of graphene-supported molybdenum disulphide (an industrial desulfurization catalyst). We then apply the trained network to analyse experimentally obtained images from similar samples, and obtain exit waves that clearly show the atomically resolved structure of both the MoS 2 nanoparticles and the graphene support. We also show that it is possible to successfully train the neural networks to reconstruct exit waves for 3400 different two-dimensional materials taken from the Computational 2D Materials Database of known and proposed two-dimensional materials.

2D materials↗
NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t sub 1 vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic, T sub 1, is defined for use with self consistent field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T sub 1 is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C sub 0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T sub 1 (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗
NASA NTRS1989

A diagnostic for determining the quality of single-reference electron correlation methods

It was recently proposed that the Euclidian norm of the t(sub 1) vector of the coupled cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appopriate. This diagnostic, T(sub 1) is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled cluster energy. T(sub 1) is investigated for several different chemical systems which exhibit a range of multireference behavior, and is shown to be an excellent measure of the importance of non-dynamical electron correlation and is far superior to C(sub 0) from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T(sub 1) (i.e., greater than 0.02) probably indicates the need for a multireference electron correlation procedure.

Lee, Timothy J.↗