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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Zinc Thiolate Enables Bright Cu‐Deficient Cu‐In‐S/ZnS Quantum Dots

Abstract Copper indium sulfide (CIS) colloidal quantum dots (QDs) are a promising candidate for commercially viable QD‐based optical applications, for example as colloidal photocatalysts or in luminescent solar concentrators (LSCs). CIS QDs with good photoluminescence quantum yields (PLQYs) and tunable emission wavelength via size and composition control are previously reported. However, developing an understanding and control over the growth of electronically passivating inorganic shells would enable further improvements of the photophysical properties of CIS QDs. To improve the optical properties of CIS QDs, the focus is on the growth of inorganic shells via the popular metal‐carboxylate/alkane thiol decomposition reaction. 1) The role of Zn‐carboxylate and Zn‐thiolate on the formation of ZnS shells on Cu‐deficient CIS (CDCIS) QDs is studied, 2) this knowledge is leveraged to yield >90% PLQY CDCIS/ZnS core/shell QDs, and 3) a mechanism for ZnS shells grown from zinc‐carboxylate/alkane thiol decomposition is proposed.

Hansen, Eric C.↗
DOE OSTI2020

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous organic batteries. However, the electrochemical reversibility of these compounds is affected not only by their molecular structure but also by the properties of a carbon-based electrode surface. This study combines experimental and theoretical approaches to understand this dependence. Specifically, we study the electron transfer kinetics of two synthesized quinone derivatives and two commercially available ones with a glassy carbon, a highly ordered pyrolytic graphite, and a high-edge-density graphite electrode (HEDGE). The electrochemical reversibility is notably improved on the HEDGE, which shows a higher density of defects and presents oxygenated functional groups at its surface. The electron transfer kinetics are controlled by adsorbed species onto the HEDGE. Molecular dynamics simulation and quantum mechanics calculations suggest defects with oxygen-containing functional groups, such as C-O and C$=$O, on HEDGE surfaces drive the interaction with the functional groups of the molecules, during physisorption from van der Waals forces. The presence of sulfonic acid side groups and a greater number of aromatic rings in the molecular structure may contribute to a higher stabilization of quinone derivatives on HEDGEs. We propose that high-performance carbon-based electrodes can be obtained without catalysts for organic batteries, by the engineering of carbon-based surfaces with edge-like defects and oxygenated functional groups.

25 ENERGY STORAGE↗
DOE OSTI2022

Tunable band gaps and optical absorption properties of bent MoS2 nanoribbons

Abstract The large tunability of band gaps and optical absorptions of armchair MoS 2 nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe–Salpeter equation approaches. We find that there are three critical bending curvatures, and the non-edge and edge band gaps generally show a non-monotonic trend with bending. The non-degenerate edge gap splits show an oscillating feature with ribbon width n , with a period $$\Delta n=3$$ Δ n = 3 , due to quantum confinement effects. The complex strain patterns on the bent nanoribbons control the varying features of band structures and band gaps that result in varying exciton formations and optical properties. The binding energy and the spin singlet–triplet split of the exciton forming the lowest absorption peak generally decrease with bending curvatures. The large tunability of optical properties of bent MoS 2 nanoribbons is promising and will find applications in tunable optoelectronic nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Spin-polarization anisotropy controlled by bending in tungsten diselenide nanoribbons and tunable excitonic states

A WSe 2 monolayer shows many interesting properties due to its spin-orbit coupling induced spin splitting in bands around the Fermi level and the spin-valley configuration. The orientation of the spin polarization in the relevant bands is crucial for the nature of exciton states and the optical valley selectivity. In this work, we studied the WSe 2 nanoribbons under different mechanical bending curvatures and electron/hole doping with density functional theory and their optical absorption and excitonic states with many-body perturbation GW and BSE (Bethe-Salpeter equation) methods. We found that the WSe 2 nanoribbons can exhibit an enhanced SOC effect and a spatially varying spin polarization in bands around the Fermi level under bending. The spin-polarization can show an anisotropy (or asymmetry) in those nearly degenerate bands, leading to a controllable magnetism via bending and electron/hole doping to the nanoribbons, suggesting a potential application in compact and controllable magnetic nanodevices and spintronics. The optical absorption spectrum of the nanoribbon presents a large tunability with bending within the near infrared region of about 0.4 to 1.5 eV, showing an enhanced absorption at a large bending condition. Finally, the exciton states generally show mixed or various spin configuration in the electron and hole pairs that are controlled by bending, potentially useful for applications in spin-based quantum information processes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular beam epitaxy of phase-pure antiperovskite Sr 3 SnO thin films

The antiperovskite oxide Sr 3 SnO has attracted substantial interest due to its topologically non-trivial band structure. Sr-deficient Sr3-xSnO can become superconducting, making it a candidate intrinsic topological superconductor. Here, we show that epitaxial, phase-pure Sr 3-x SnO films can be synthesized by molecular beam epitaxy (MBE) using solid Sr and SnO 2 sources. Here, we show that Sn-rich growth conditions result in a large amount of a Sn-rich impurity phase, which is challenging to detect in x-ray diffraction. Carrier densities and the amount of the impurity phase change systematically with the growth conditions, indicating that MBE provides excellent control over the films' stoichiometry. We discuss the electrical properties, including quantum interference phenomena, which support the topological nature of the films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing charge ratio sensitivity to hadronization effects via jet selections on resolved SoftDrop splitting

The study of quantum chromodynamics (QCD) at ultrarelativistic energies can be performed in a controlled environment through lepton-hadron deep inelastic scatterings. In such collisions, the high-energy partonic emissions that follow from the ejected hard partons are accurately described by perturbative QCD. However, the lower energy scales at which quarks and gluons experience color confinement, i.e., hadronization mechanism, fall outside the validity regions for perturbative calculations, requiring phenomenological models tuned to data to describe it. As such, hadronization physics cannot be currently derived from first principles alone. Monte Carlo event generators are useful tools to describe these processes as they simulate both the perturbative and the nonperturbative interactions, with model-dependent energy scales that control parton dynamics. This work employs jets—experimental reconstructions of final-state particles likely to have a common partonic origin—to inspect this transition further. Although originally proposed to circumvent hadronization effects, we show that jets can be utilized as probes of nonperturbative phenomena via their substructure. The charge correlation ratio was recently shown to be sensitive to hadronization effects. Our work further improves this sensitivity to nonperturbative scales by introducing a new selection based on the relative placement of the within the clustering tree, defined as the unclustering that resolves the jet’s leading charged particles. Published by the American Physical Society 2025

Apolinário, Liliana (ORCID:0000000335009681)↗
DOE OSTI2021

Nondispersing Wave Packets in Lattice Floquet Systems

We show that in a one-dimensional translationally invariant tight binding chain, nondispersing wave packets can in general be realized as Floquet eigenstates—or linear combinations thereof—using a spatially inhomogeneous drive, which can be as simple as modulation on a single site. The recurrence time of these wave packets (their “round-trip” time) locks in at rational ratios sT/r of the driving period T, where s, r are coprime integers. Wave packets of different s / r can coexist under the same drive, yet travel at different speeds. They retain their spatial compactness either infinitely (s/r = 1) or over a long time (s/r ≠ 1). Discrete time translation symmetry is manifestly broken for s ≠ 1, reminiscent of integer and fractional Floquet time crystals. We further demonstrate how to reverse engineer a drive protocol to reproduce a target Floquet micromotion, such as the free propagation of a wave packet, as if coming from a strictly linear energy spectrum. The variety of control schemes open up a new avenue for Floquet engineering in quantum information sciences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Determination of the Collins-Soper Kernel from Lattice QCD

This Letter presents a determination of the quark Collins-Soper kernel, which relates transverse-momentum-dependent parton distributions (TMDs) at different rapidity scales, using lattice quantum chromodynamics (QCD). This is the first such determination with systematic control of quark mass, operator mixing, and discretization effects. Next-to-next-to-leading logarithmic matching is used to match lattice-calculable distributions to the corresponding TMDs. The continuum-extrapolated lattice QCD results are consistent with several recent phenomenological parametrizations of the Collins-Soper kernel and are precise enough to disfavor other parametrizations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Electron Polarization Solitons in a Helical Molecule

The evolution of the spin of an electron moving along the axis of a long helical molecule under the action of an external field is investigated. The field is produced by the dipoles of individual molecules forming a complex molecular structure (e.g., a DNA molecule). The electron polarization dynamics associated with the spin–orbit interaction is described using an integrable generalization of the Manakov equations. The phase cross-modulation, self-modulation, and analogs of the Rashba and Dresselhaus Hamiltonians are taken into account in the model Hamiltonian. The corresponding apparatus based on the solution of the Riemann–Hilbert problem is used for obtaining soliton solutions. The resultant one- and two-soliton solutions demonstrate a number of new properties. It is shown that a local perturbation produces a selective effect on the soliton polarization and can be used for controlling the position of the electron spin using impurity molecules or quantum dots with a constant dipole moment. It is found that the spin–orbit interaction leads to a strong spatial modulation of the soliton shape. The collision of solitons leads to modulation transfer between solitons and a change in the modulation amplitude.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Structured Light-Matter Interactions Enabled By Novel Photonic Materials

The synergy of complex materials and complex light is expected to add a new dimension to the science of light and its applications [1]. The goal of this program is to investigate novel phenomena emerging at the interface of these two branches of modern optics. While metamaterials research was largely focused on relatively “simple” linearly or circularly polarized light propagation in “complex” nanostructured, carefully designed materials with properties not found in nature, many singular optics studies addressed “complex” structured light transmission in “simple” homogeneous, isotropic, nondispersive transparent media, where both spin and orbital angular momentum are independently conserved. However, if both light and medium are complex so that structured light interacts with a metamaterial whose optical materials properties can be designed at will, the spin or angular momentum can change, which leads to spin-orbit interaction and many novel optical phenomena that will be studied in the proposed project. Indeed, metamaterials enable unprecedented control over light propagation, opening new avenues for using spin and quantum optical phenomena, and design flexibility facilitating new linear and nonlinear optical properties and functionalities, including negative index of refraction, magnetism at optical frequencies, giant optical activity, subwavelength imaging, cloaking, dispersion engineering, and unique phase-matching conditions for nonlinear optical interactions. In this research program we focused on structured light-matter interactions in complex media with three particularly remarkable properties that were enabled only with the emergence of metamaterials: extreme anisotropy, extreme material parameters, and magneto-electric coupling–bi-anisotropy and chirality.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Investigation of beam echo generation with electrons in the IOTA ring

This project investigates the possibility of echo generation with electrons in the IOTA ring. Through simulations the eects of dierent beam and ring parameters on echo amplitude and full width half max are tested. We nd that transverse coupling and delay time have signicant eects on echo generation and will have to be care- fully controlled in future experiments. Eect of decoherence time, quadrupole kick strength, quantum excitation, synchrotron damping, and momentum spread are also investigated. It is found that it is possible to produce echoes of signicant amplitude and full width half max in the IOTA ring despite the eects of synchrotron damp- ing. Relation and agreement of echoes produced with predictions of nonlinear theory of beam echoes is also investigated. Findings from this study can be used to inform future beam echo experiments at the IOTA ring.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Parallel-in-Time Simulation of Lindblad's Equation

Constructing fast quantum logic gates is critical to building a scalable quantum computer. We consider a qudit, a quantum version of a bit that can take an arbitrary number of states, coupled with a cavity. In this project, we wish to force the qudit to reach the 0-state, for any possible initial state. The coupled system changes in time according to Lindblad’s equation, an ordinary differential equation on the density matrix of the quantum system. Lindblad’s equation contains some parameters that we can control, so-called control functions. We seek control functions which force the qudit to the 0-state within 2 microseconds, which is much faster than what is currently done in practice. The search method is gradient descent, a numerical optimization method that uses gradient information to iteratively improve the control parameters. My contribution to this project is an attempt to speed up the computation of the gradient. It currently takes about 40 seconds to compute the gradient which involves solving a set of ODEs sequentially. Current supercomputers have thousands of cores, but sequential computations can only make use of 1 core at a time. We wish to divide up the work better, so that we can use many more cores at once. To this end, we have implemented the Multigrid Reduction in Time (MGRIT) algorithm. We perform a systematic parameter search on how to best apply this algorithm. Results indicate a 25 percent speed up for solving Lindblad’s equation and determining how close the final state is the 0-state.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Imaging the electronic and magnetic structure of topological-superconductor proximity systems (Final Report)

The primary goals of the projects supported by this grant involved developing methods to detect and control electronic states that can aid in the construction of quantum-information devices, including quantum computers. Two types of materials are needed to create these electronic states: superconductors and topological insulators. The interplay of the quantum mechanics of these materials can give rise to elusive states known as Majorana fermions. Majorana Fermions have incredible potential for quantum technology; they can in principle encode quantum information non-locally, and can thus form the basis of especially robust qubits – the basic building blocks of quantum computers. A centerpiece goal of this work was to develop a Majorana detection tool called a Scanning Majorana Microscope. This tool was successfully developed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

Feasibility study of modern airships, phase 2. Volume 1: Heavy lift airship vehicle. Book 1: Overall study results

A Heavy Lift Airship combining buoyant lift derived from a conventional helium-filled non-rigid airship hull with propulsive lift derived from conventional helicopter rotors was investigated. The buoyant lift essentially offsets the empty weight of the vehicle; thus the rotor thrust is available for useful load and to maneuver and control the vehicle. Such a vehicle is capable of providing a quantum increase in current vertical lifting capability. Certain critical deficiencies of past airships are significantly minimized or eliminated.

Source record↗
NASA NTRS1993

The photophysics of monomeric bacteriochlorophylls c and d and their derivatives: properties of the triplet state and singlet oxygen photogeneration and quenching

Measurements of pigment triplet-triplet absorption, pigment phosphorescence and photosensitized singlet oxygen luminescence were carried out on solutions containing monomeric bacteriochlorophylls (Bchl) c and d, isolated from green photosynthetic bacteria, and their magnesium-free and farnesyl-free analogs. The energies of the pigment triplet states fell in the range 1.29-1.34 eV. The triplet lifetimes in aerobic solutions were 200-250 ns; they increased to 280 +/- 70 microseconds after nitrogen purging in liquid solutions and to 0.7-2.1 ms in a solid matrix at ambient or liquid nitrogen temperatures. Rate constants for quenching of the pigment triplet state by oxygen were (2.0-2.5) x 10(9) M-1 s-1, which is close to 1/9 of the rate constant for diffusion-controlled reactions. This quenching was accompanied by singlet oxygen formation. The quantum yields for the triplet state formation and singlet oxygen production were 55-75% in air-saturated solutions. Singlet oxygen quenching by ground-state pigment molecules was observed. Quenching was the most efficient for magnesium-containing pigments, kq = (0.31-1.2) x 10(9) M-1 s-1. It is caused mainly by a physical process of singlet oxygen (1O2) deactivation. Thus, Bchl c and d and their derivatives, as well as chlorophyll and Bchl a, combine a high efficiency of singlet oxygen production with the ability to protect photochemical and photobiological systems against damage by singlet oxygen.

NASA Discipline Number 52-30↗
NASA NTRS2015

Mission Control Operations: Employing a New High Performance Design for Communications Links Supporting Exploration Programs

The planetary exploration programs demand a totally new examination of data multiplexing, digital communications protocols and data transmission principles for both ground and spacecraft operations. Highly adaptive communications devices on‐board and on the ground must provide the greatest possible transmitted data density between deployed crew personnel, spacecraft and ground control teams. Regarding these requirements, this proposal borrows from research into quantum mechanical computing by applying the concept of a qubit, a single bit that represents 16 states, to radio frequency (RF) communications link design for exploration programs. This concept of placing multiple character values into a single data bit can easily make the evolutionary steps needed to meet exploration mission demands. To move the qubit from the quantum mechanical research laboratory into long distance RF data transmission, this proposal utilizes polarization modulation of the RF carrier signal to represent numbers from zero to fifteen. It introduces the concept of a binary‐to‐hexadecimal converter that quickly chops any data stream into 16‐bit words and connects variously polarized feedhorns to a single‐frequency radio transmitter. Further, the concept relies on development of a receiver that uses low‐noise amplifiers and an antenna array to quickly assess carrier polarity and perform hexadecimal to binary conversion. Early testbed experiments using the International Space Station (ISS) as an operations laboratory can be implemented to provide the most cost‐effective return for research investment. The improvement in signal‐to‐noise ratio while supporting greater baseband data rates that could be achieved through this concept justifies its consideration for long‐distance exploration programs.

Jackson, Dan E., Jr.↗
DOE OSTI2016

Control of the phase characteristics of Stokes waves in a Michelson interferometer with SBS mirrors

It is found that, when using stimulated Brillouin scattering (SBS) mirrors (mounted in a ring Michelson interferometer) with counterfocusing, under pumping by pulses with steep (2−3 ns) leading edges and applying Freon FC-75 as an active medium, the phase difference of the Stokes waves on the semitransparent interferometer mirror obeys the dependence Δφ=2ΔkΔl (Δk is the difference in the magnitudes of the pump and Stokes component wave vectors and Δl is the difference in the optical arm lengths). (paper)

42 ENGINEERING↗
DOE OSTI2023

Quantum Key Distribution for Critical Infrastructures: Towards Cyber-Physical Security for Hydropower and Dams

Hydropower facilities are often remotely monitored or controlled from a centralized remote control room. Additionally, major component manufacturers monitor the performance of installed components, increasingly via public communication infrastructures. While these communications enable efficiencies and increased reliability, they also expand the cyber-attack surface. Communications may use the internet to remote control a facility’s control systems, or it may involve sending control commands over a network from a control room to a machine. The content could be encrypted and decrypted using a public key to protect the communicated information. These cryptographic encoding and decoding schemes become vulnerable as more advances are made in computer technologies, such as quantum computing. In contrast, quantum key distribution (QKD) and other quantum cryptographic protocols are not based upon a computational problem, and offer an alternative to symmetric cryptography in some scenarios. Although the underlying mechanism of quantum cryptogrpahic protocols such as QKD ensure that any attempt by an adversary to observe the quantum part of the protocol will result in a detectable signature as an increased error rate, potentially even preventing key generation, it serves as a warning for further investigation. In QKD, when the error rate is low enough and enough photons have been detected, a shared private key can be generated known only to the sender and receiver. We describe how this novel technology and its several modalities could benefit the critical infrastructures of dams or hydropower facilities. The presented discussions may be viewed as a precursor to a quantum cybersecurity roadmap for the identification of relevant threats and mitigation.

97 MATHEMATICS AND COMPUTING↗