SEARCH · Engineering Papers

Results for “quantum mechanical effects”

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.

SourceResearch connectionFrom yearThrough year

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

At least 325 records · Page 18

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Photosynthesis tunes quantum-mechanical mixing of electronic and vibrational states to steer exciton energy transfer

Significance Photosynthetic light-harvesting antennae transfer energy toward reaction centers with high efficiency, but in high light or oxidative environments, the antennae divert energy to protect the photosynthetic apparatus. For a decade, quantum effects driven by vibronic coupling, where electronic and vibrational states couple, have been suggested to explain the energy transfer efficiency, but questions remain whether quantum effects are merely consequences of molecular systems. Here, we show evidence that biology tunes interpigment vibronic coupling, indicating that the quantum mechanism is operative in the efficient transfer regime and exploited by evolution for photoprotection. Specifically, the Fenna–Matthews–Olson complex uses redox-active cysteine residues to tune the resonance between its excitons and a pigment vibration to steer excess excitation toward a quenching site.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Theory of molecular emission power spectra. I. Macroscopic quantum electrodynamics formalism

In this work, we study the emission power spectrum of a molecular emitter with multiple vibrational modes in the framework of macroscopic quantum electrodynamics. The theory we present is general for a molecular spontaneous emission spectrum in the presence of arbitrary inhomogeneous, dispersive, and absorbing media. Moreover, the theory shows that the molecular emission power spectra can be decomposed into the electromagnetic environment factor and lineshape function. In order to demonstrate the validity of the theory, we investigate the lineshape function in two limits. In the incoherent limit (single molecules in a vacuum), the lineshape function exactly corresponds to the Franck–Condon principle. In the coherent limit (single molecules strongly coupled with single polaritons or photons) together with the condition of high vibrational frequency, the lineshape function exhibits a Rabi splitting, the spacing of which is exactly the same as the magnitude of exciton–photon coupling estimated by our previous theory [S. Wang et al., J. Chem. Phys. 151, 014105 (2019)]. Finally, we explore the influence of exciton–photon and electron–phonon interactions on the lineshape function of a single molecule in a cavity. The theory shows that the vibronic structure of the lineshape function does not always disappear as the exciton–photon coupling increases, and it is related to the loss of a dielectric environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Domain Textures in the Fractional Quantum Hall Effect

Impacts of domain textures on low-lying neutral excitations in the bulk of fractional quantum Hall effect (FQHE) systems are probed by resonant inelastic light scattering. We demonstrate that large domains of quantum fluids support long-wavelength neutral collective excitations with well-defined wave vector (momentum) dispersion that could be interpreted by theories for uniform phases. Access to dispersive low-lying neutral collective modes in large domains of FQHE fluids such as long wavelength magnetorotons at filling factor v=1/3 offer significant experimental access to strong electron correlation physics in the FQHE.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex

Environmental effects in excitation energy transfer have mostly been modeled by baths of harmonic oscillators, but to what extent such modeling provides a reliable description of actual interactions between molecular systems and environments remains an open issue. Here, we address this issue by investigating fluctuations in the excitation energies of the light harvesting 2 complex using a realistic all-atomistic simulation of the potential energy surface. Our analyses reveal that molecular motions exhibit significant anharmonic features, even for underdamped intramolecular vibrations. In particular, we find that the anharmonicity contributes to the broadening of spectral densities and substantial overlaps between neighboring peaks, which complicates the meaning of mode frequencies constituting a bath model. Thus, we develop a strategy to construct a minimally underdamped harmonic bath that has a clear connection to all-atomistic dynamics by utilizing actual normal modes of molecules but optimizing their frequencies such that the resulting bath model can best reproduce the all-atomistic simulation results. By subtracting the underdamped contribution from the entire fluctuations, we also show that identifying a residual spectral density representing all other contributions with overdamped behavior is possible. We find that this can be fitted well with a well-established analytic form of a spectral density function or, alternatively, modeled as explicit time dependent fluctuations with muti-exponential or power law type correlation functions. We provide an assessment and the implications of these possibilities. The approach presented here can also serve as a general strategy to construct a simplified bath model that can effectively represent the underlying all-atomistic bath dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Anomalous exciton transport in response to a uniform in-plane electric field

Excitons are neutral objects that, naively, should have no response to a uniform electric field. Could the Berry curvature of the underlying electronic bands alter this conclusion? In this work, we show that Berry curvature can indeed lead to anomalous transport for excitons in two-dimensional materials subject to a uniform in-plane electric field. Further, by considering the constituent electron and hole dynamics, we demonstrate that there exists a regime for which the corresponding anomalous velocities are in the same direction. We establish the resulting center-of-mass motion of the exciton through both a semiclassical and fully quantum mechanical analysis, and elucidate the critical role of Bloch oscillations in achieving this effect. We identify transition metal dichalcogenide heterobilayers as candidate materials to observe the effect.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Gate-Tunable Phonon Magnetic Moment in Bilayer Graphene

Here we develop a first-principles quantum scheme to calculate the phonon magnetic moment in solids. As a showcase example, we apply our method to study gated bilayer graphene, a material with strong covalent bonds. According to the classical theory based on the Born effective charge, the phonon magnetic moment in this system should vanish, yet our quantum mechanical calculations find significant phonon magnetic moments. Furthermore, the magnetic moment is highly tunable by changing the gate voltage. Our results firmly establish the necessity of the quantum mechanical treatment, and identify small-gap covalent materials as a promising platform for studying tunable phonon magnetic moment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1982

A study of atmosphere-ionosphere-magnetosphere coupling

The properties of low energy plasma in the magnetosphere were predicted. The effects of wave particle interactions involving the concept of plasmons are studied, and quantum mechanical formulations are used for the processes occurring and bulk energization of the low energy plasma are investigated through the concept of the energy momentum tensor for the plasma and its electromagnetic environment.

Raitt, W. J.↗

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.↗

NASA NTRS1995

Rototranslational collision-induced absorption by H2-H2 pairs at temperatures from 600 to 7000 K

The computation of the far-infrared, rototranslational (RT) collision-induced absorption (CIA) spectra of H2-H2 pairs is presented at temperatures from 600 to 7000 K for the first time. Theoretical results are based on the quantum mechanical and semiclassical, three lowest translational spectral moments obtained for H2 pairs. The effective, isotropic H2-H2 interaction potential, suitable for the high-temperature computations, and the ab initio induced dipoles, have been used as input. Special effort has been made to account for the rotational and vibrational states dependence of the dipoles, since it was found to be relevant at the high temperatures employed. The computations of the entire RT band account for all populated vibrational states of hydrogen molecule and include vibrational transitions v tends towards v-prime = v, with v = 0, 1, 2 and 3. The described method makes use of the adequately selected model line shapes with the temperature-dependent parameters. The presented model is useful for the 'model atmospheres' of zero- and low-metallicity, cool and dense stellar atmospheres, where CIA is known to be imporatnt.

Zheng, Chunguang↗

NASA NTRS1996

A Comprehensive Analysis of the Physical Properties of Advanced GaAs/AlGaAs Junctions

Extensive studies have been performed on MQW junctions and structures because of their potential applications as avalanche photodetectors in optical communications and imaging systems. The role of the avalanche photodiode is to provide for the conversion of an optical signal into charge. Knowledge of junction physics, and the various carrier generation/recombination mechanisms, is crucial for effectively optimizing the conversion process and increasing the structure's quantum efficiency. In addition, the recent interest in the use of APDs in imaging systems has necessitated the development of semiconductor junctions with low dark currents and high gains for low light applications. Because of the high frame rate and high pixel density requirements in new imaging applications, it is necessary to provide some front-end gain in the imager to allow operation under reasonable light conditions. Understanding the electron/hole impact ionization process, as well as diffusion and surface leakage effects, is needed to help maintain low dark currents and high gains for such applications. In addition, the APD must be capable of operating with low power, and low noise. Knowledge of the effects of various doping configurations and electric field profiles, as well as the excess noise resulting from the avalanche process, are needed to help maintain low operating bias and minimize the noise output.

Menkara, Hicham M.↗

NASA NTRS1998

Predictive Models for Semiconductor Device Design and Processing

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Meyyappan, Meyya↗

DOE OSTI2021

Negligible spin–charge conversion in Bi films and Bi/Ag(Cu) bilayers

Spin pumping experiments using ferromagnetic metals have reported highly efficient spin–charge conversion in Bi and at the Bi/Ag interface, possibly due to the inverse Rashba–Edelstein effect. However, longitudinal spin Seebeck effect experiments using the yttrium iron garnet ferrimagnetic insulator in Bi films and Bi/Ag bilayers do not show evidence of appreciable spin-to-charge conversion except the large Nernst signal inherent to Bi. These contrasting conclusions highlight the differences between magnetic metals and magnetic insulators as spin current injectors. Only the detected voltages that adhere to the inverse spin Hall effect of j C = (2e/h)θ SH j S x σ are due to spin currents.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The LPM effect in sequential bremsstrahlung: 1/$ {\mathrm{N}}_{\mathrm{c}}^2 $ corrections

An important question concerning in-medium high-energy parton showers in a quark-gluon plasma or other QCD medium is whether consecutive splittings of the partons in a given shower can be treated as quantum mechanically independent, or whether the formation times for two consecutive splittings instead have significant overlap. Various previous calculations of the effect of overlapping formation times have either (i) restricted attention to a soft bremsstrahlung limit, or else (ii) used the large-N c limit (where N c = 3 is the number of quark colors). In this paper, we make a first study of the accuracy of the large-N c limit used by those calculations of overlap effects that avoid a soft bremsstrahlung approximation. Specifically, we calculate the 1/$ {\mathrm{N}}_{\mathrm{c}}^2 $ correction to previous N c = ∞ results for overlap g → gg → ggg of two consecutive gluon splittings g → gg. At order 1/$ {\mathrm{N}}_{\mathrm{c}}^2 $ , there is interesting and non-trivial color dynamics that must be accounted for during the overlap of the formation times.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Interplay between Chiro-Optical and Spin Transport Properties in Chiral CdSe Quantum Dots

The chiral-induced spin selectivity (CISS) effect offers compelling approaches for manipulating spin-dependent processes in both chemistry and physics, yet the physical mechanism(s) underpinning CISS are still debated. Here we present a study of structure-property relationships in chiral quantum dot assemblies to identify attributes of CISS-based phenomena. Our results show that the circular dichroism (CD) strength of chiral CdSe quantum dots’ primary exciton transition correlates with two CISS properties, the propensity to transmit pure spin currents and to produce spin-polarized charge currents. While the spin-polarized charge current reverses its sign with a change in the polarity of the CD signal, the pure spin current transport does not. The trends in both transport types can be rationalized in terms of chirality-induced splitting of spin sub-bands, which are modulated by chiral symmetry breaking under charge transport through the CdSe quantum dots.

cadmium selenide↗

DOE OSTI2022

Fluid and hybrid simulations of the ionization instabilities in Hall thruster

Low-frequency axial oscillations in the range of 5–50 kHz stand out as a pervasive feature observed in many types of Hall thrusters. While it is widely recognized that the ionization effects play the central role in this mode, as manifested via the large-scale oscillations of neutral and plasma density, the exact mechanism(s) of the instabilities remain unclear. To gain further insight into the physics of the breathing mode and evaluate the role of kinetic effects, a one-dimensional time-dependent full nonlinear low-frequency model describing neutral atoms, ions, and electrons is developed in full fluid formulation and compared to the hybrid model in which the ions and neutrals are kinetic. Both models are quasi-neutral and share the same electron fluid equations that include the electron diffusion, mobility across the magnetic field, and the electron energy evolution. The ionization models are also similar in both approaches. Further, the predictions of fluid and hybrid simulations are compared for different test cases. Two main regimes are identified in both models: one with pure low-frequency behavior and the other one, where the low-frequency oscillations coexist with high-frequency oscillations in the range of 100–200 kHz, with the characteristic time scale of the ion channel fly-by time, 100–200 kHz. The other test case demonstrates the effect of a finite temperature of injected neutral atoms, which has a substantial suppression effect on the oscillation amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Polyakov model in ’t Hooft flux background: a quantum mechanical reduction with memory

We construct a compactification of Polyakov model on T 2 × $\mathbb{R}$ down to quantum mechanics which remembers non-perturbative aspects of field theory even at an arbitrarily small area. Standard compactification on small T 2 × $\mathbb{R}$ possesses a unique perturbative vacuum (zero magnetic flux state), separated parametrically from higher flux states, and the instanton effects do not survive in the Born-Oppenheimer approximation. By turning on a background magnetic GNO flux in co-weight lattice corresponding to a non-zero ’t Hooft flux, we show that N-degenerate vacua appear at small torus, and there are N - 1 types of flux changing instantons between them. We construct QM instantons starting with QFT instantons using the method of replicas. For example, SU(2) gauge theory with flux reduces to the double-well potential where each well is a fractional flux state. Despite the absence of a mixed anomaly, the vacuum structure of QFT and the one of QM are continuously connected. We also compare the quantum mechanical reduction of the Polyakov model with the deformed Yang-Mills, by coupling both theories to TQFTs. In particular, we compare the mass spectrum for dual photons and energy spectrum in the QM limit. We give a detailed description of critical points at infinity in the semi-classical expansion, and their role in resurgence structure.

nonperturbative effects↗

NASA NTRS1985

The Hanle effect applied to magnetic field measurements

The Hanle effect is the modification by a local magnetic field of the polarization due to coherent scattering in spectral lines. It results from the precession of a classical oscillator about the magnetic field direction. The sophisticated quantum-mechanical treatment, which is required to compute the polarization parameters of scattered light, was developed. The main features of the Hanle effect concerning magnetic field measurements are: (1) a good sensitivity within the approximate range 0.1 B gamma rho to 10 B gamma rho where B gamma rho is the field strength yielding a Larmor period equal to the radiative lifetime, (2) there is no Hanle effect for field vectors parallel to the excitating beam, (3) the Hanle effect refers essentially to the linear polarization in a spectral line, (4) various points in the line profile are affected in the same way by change of linear polarization so that polarization parameters can be measured on the integrated line profile.

Leroy, J. L.↗

DOE OSTI2022

Naturally Self-Tuned Low Mass Composite Scalars

Scalar bosons composed of a pair of chiral fermions in a non-confining potential have an effective Yukawa coupling, $g$, to free external chiral fermions. At large distance a Feynman loop of external fermions generates a scale invariant potential, $V_{loop}\propto -g^2/{\rho^{2}}$, for separation $\rho$, which acts on valence fermions. This generally forces the $s$-wave ground state to deform to a static, zero mass, configuration, and for slowly running, perturbative $g$, a large external "shroud" wave function forms. This is related to old results of Landau and Lifshitz in quantum mechanics. The massless composite scalar boson ground state is then an extended object. Infra-red effects can generate a small mass for the system. This points to a perturbative BEH-boson composed of top and anti-top quarks and a novel dynamical mechanism for spontaneous electroweak symmetry breaking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗