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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Electronic properties and optical spectra of donor–acceptor conjugated organic polymers

Organic semiconductors based on conjugated donor-acceptor (D–A) polymers are a unique platform for electronic, spintronic, and energy-harvesting devices. Understanding the electronic structure of D–A polymers with a small band gap is essential for developing next-generation technologies. Here, we investigate the electronic structure and optical spectra of cyclopentadithiophene-based closed/open-shell D–A polymers using density functional theory and the Bethe–Salpeter equation based on G 0 W 0 approximation. We explored the role of different acceptor units and chemical substitutions on the structural changes and, more importantly, electronic, optical, and dielectric behavior. We found that the computed first exciton peak of the polymers agreed well with the available experimentally measured optical gap. Furthermore, D–A polymers with open-shell character display higher dielectric constant than the closed-shell polymers. We show that the exceptional performance of polycyclopentadithiophene-thiophenylthiadiazoloquinoxaline (PCPDT-TTQ) as a scalable n-type material for Faradaic supercapacitors can be partly ascribed to its elevated dielectric constant. Consequently, these D–A polymers, characterized by their high dielectric constants, exhibit significant potential for various applications, including energy storage, organic electronics, and the production of dielectric films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Computational models of direct and indirect X‐ray breast imaging detectors for in silico trials

Abstract Background To facilitate in silico studies that investigate digital mammography (DM) and breast tomosynthesis (DBT), models replicating the variety in imaging performance of the DM and DBT systems, observed across manufacturers are needed. Purpose The main purpose of this work is to develop generic physics models for direct and indirect detector technology used in commercially available systems, with the goal of making them available open source to manufacturers to further tweak and develop the exact in silico replicas of their systems. Methods We recently reported on an in silico version of the SIEMENS Mammomat Inspiration DM/DBT system using an open‐source GPU‐accelerated Monte Carlo x‐ray imaging simulation code (MC‐GPU). We build on the previous version of the MC‐GPU codes to mimic the imaging performances of two other Food and Drug Administration (FDA)‐approved DM/DBT systems, such as Hologic Selenia Dimensions (HSD) and the General Electric Senographe Pristina (GSP) systems. In this work, we developed a hybrid technique to model the optical spread and signal crosstalk observed in the GSP and HSD systems. MC simulations are used to track each x‐ray photon till its first interaction within the x‐ray detector. On the other hand, the signal spread in the x‐ray detectors is modeled using previously developed analytical equations. This approach allows us to preserve the modeling accuracy offered by MC methods in the patient body, while speeding up secondary carrier transport (either electron–hole pairs or optical photons) using analytical equations in the detector. The analytical optical spread model for the indirect detector includes the depth‐dependent spread and collection of optical photons and relies on a pre‐computed set of point response functions that describe the optical spread as a function of depth. To understand the capabilities of the computational x‐ray detector models, we compared image quality metrics like modulation transfer function (MTF), normalized noise power spectrum (NNPS), and detective quantum efficiency (DQE), simulated with our models against measured data. Please note that the purpose of these comparisons with measured data would be to gauge if the model developed as part of this work could replicate commercially used direct and indirect technology in general and not to achieve perfect fits with measured data. Results We found that the simulated image quality metrics such as MTF, NNPS, and DQE were in reasonable agreement with experimental data. To demonstrate the imaging performance of the three DM/DBT systems, we integrated the detector models with the VICTRE pipeline and simulated DM images of a fatty breast model containing a spiculated mass and a calcium oxalate cluster. In general, we found that the images generated using the indirect model appeared more blurred with a different noise texture and contrast as compared to the systems with direct detectors. Conclusions We have presented computational models of three commercially available FDA‐approved DM/DBT systems, which implement both direct and indirect detector technology. The updated versions of the MC‐GPU codes that can be used to replicate three systems are available in open source format through GitHub.

Sengupta, Aunnasha↗
DOE OSTI2018

High-fidelity quantum gates on quantum-dot-confined electron spins in low-Q optical microcavities

We propose some high-fidelity quantum circuits for quantum computing on electron spins of quantum dots (QD) embedded in low-Q optical microcavities, including the two-qubit controlled-NOT gate and the multiple-target-qubit controlled-NOT gate. The fidelities of both quantum gates can, in principle, be robust to imperfections involved in a practical input–output process of a single photon by converting the infidelity into a heralded error. Furthermore, the influence of two different decay channels is detailed. By decreasing the quality factor of the present microcavity, we can largely increase the efficiencies of these quantum gates while their high fidelities remain unaffected. This proposal also has another advantage regarding its experimental feasibility, in that both quantum gates can work faithfully even when the QD-cavity systems are non-identical, which is of particular importance in current semiconductor QD technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Modeling Magneto‐Photoabsorption Using Time‐Dependent Complex Generalized Hartree‐Fock

Abstract Magneto‐optical spectroscopy provides a glimpse into the hidden electronic structure of molecules and materials that normally cannot be resolved with regular optical absorption spectroscopy. The magneto‐optical signal is difficult to simulate computationally due to the necessity of modeling perturbations from both uniform magnetic and oscillating electric fields. In this work, we introduce a time‐dependent complex generalized Hartree‐Fock framework for calculating electronic magneto‐optical spectra of atomic and molecular systems. Complex‐valued gauge including atomic orbitals are used in a non‐perturbative treatment of the uniform magnetic field. The magneto‐photoabsorption spectra of atomic alkalis and aromatic systems are investigated with a focus on understanding how spectroscopic signals change in the presence of a uniform magnetic field.

Stetina, Torin F.↗
DOE OSTI2023

Optical N-plasmon: topological hydrodynamic excitations in graphene from repulsive Hall viscosity

Abstract Edge states occurring in Chern and quantum spin-Hall phases are signatures of the topological electronic band structure in two-dimensional (2D) materials. Recently, a new topological electromagnetic phase of graphene characterized by the optical N-invariant was proposed. Optical N-invariant arises from repulsive Hall viscosity in hydrodynamic many-body electron systems, distinct from the Chern and Z 2 invariants. In this paper, we introduce the topologically protected edge excitation—optical N-plasmon of interacting many-body electron systems in the topological optical N-phase. These optical N-plasmons are signatures of the topological plasmonic band structure in 2D materials. We demonstrate that optical N-plasmons exhibit unique dispersion relations, stability against various boundary conditions, and edge profiles when compared with the topologically trivial edge magneto plasmons. Based on the optical N-plasmon, we design an ultra sub-wavelength broadband topological hydrodynamic circulator, which is a chiral quantum radio-frequency circuit component crucial for information routing and interfacing quantum–classical computing systems. Furthermore, we reveal that optical N-plasmons can be effectively tuned by the neighboring dielectric environment without breaking the topological properties. Our work provides a smoking gun signature of topological electromagnetic phases occurring in 2D materials arising from repulsive Hall viscosity.

Physics↗
DOE OSTI2011

Reflective ghost imaging through turbulence

Recent work has indicated that ghost imaging may have applications in standoff sensing. However, most theoretical work has addressed transmission-based ghost imaging. To be a viable remote-sensing system, the ghost imager needs to image rough-surfaced targets in reflection through long, turbulent optical paths. We develop, within a Gaussian-state framework, expressions for the spatial resolution, image contrast, and signal-to-noise ratio of such a system. We consider rough-surfaced targets that create fully developed speckle in their returns and Kolmogorov-spectrum turbulence that is uniformly distributed along all propagation paths. We address both classical and nonclassical optical sources, as well as a computational ghost imager.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hybrid Entanglement Distribution between Remote Microwave Quantum Computers Empowered by Machine Learning

Superconducting microwave circuits with Josephson junctions, the major platform for quantum computing, can only reach the full capability when connected. This requires an efficient protocol to distribute microwave entanglement. While quantum computers typically use discrete-variable (DV) methods for information encoding, the entire continuous-variable (CV) degree of freedom in electromagnetic fields must be utilized to achieve the highest entanglement distribution rate. Here, we propose a hybrid protocol to resolve the incompatibility between DV microwave quantum computers and CV quantum communications. CV microwave entanglement is distributed using optical swapping of optical-microwave entanglement pairs. To interface with DV microwave quantum computers, we further design a hybrid circuit to simultaneously convert and distill high-quality DV entanglement from noisy CV entanglement. The hybrid circuit is trained with machine-learning algorithms, ensuring high entanglement fidelity and generation rate. In conclusion, our work not only provides a practical method to realize efficient quantum links for superconducting microwave quantum computers, but also opens avenues to bridge the gap between DV and CV quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Microstructural Characterization and Pore Structure Analysis of Nuclear Graphite

Graphite will be used as a structural and moderator material in next-generation nuclear reactors. While the overall nature of the production of nuclear graphite is well understood, the historic nuclear grades of graphite are no longer available. This paper reports the virgin microstructural characteristics of filler particles and macro-scale porosity in virgin nuclear graphite grades of interest to the Next Generation Nuclear Plant program. Optical microscopy was used to characterize filler particle size and shape as well as the arrangement of shrinkage cracks. Computer aided image analysis was applied to optical images to quantitatively determine the variation of pore structure, area, eccentricity, and orientation within and between grades. The overall porosity ranged between {approx}14% and 21%. A few large pores constitute the majority of the overall porosity. The distribution of pore area in all grades was roughly logarithmic in nature. The average pore was best fit by an ellipse with aspect ratio of {approx}2. An estimated 0.6-0.9% of observed porosity was attributed to shrinkage cracks in the filler particles. Finally, a preferred orientation of the porosity was observed in all grades.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Multistates and Polyamorphism in Phase-Change K 2 Sb 8 Se 13

The phase-change (PC) materials in the majority of optical data storage media in use today exhibit a fast, reversible crystal -> amorphous phase transition that allows them to be switched between on (1) and off (0) binary states. Solid-state inorganic materials with this property are relatively common, but those exhibiting an amorphous -> amorphous transition called polyamorphism are exceptionally rare. K 2 Sb 8 Se 13 (KSS) reported here is the first example of a material that has both amorphous -> amorphous polyamorphic transition and amorphous -> crystal transition at easily accessible temperatures (227 and 263 degrees C, respectively). The transitions are associated with the atomic coordinative preferences of the atoms, and all three states of K 2 Sb 8 Se 13 are stable in air at 25 degrees C and 1 atm. All three states of K 2 Sb 8 Se 13 exhibit distinct optical bandgaps, E-g = 1.25, 1.0, and 0.74 eV, for the amorphous-II, amorphous-I, and crystalline versions, respectively. The room-temperature electrical conductivity increases by more than 2 orders of magnitude from amorphous-I to -II and by another 2 orders of magnitude from amorphous-II to the crystalline state. This extraordinary behavior suggests that a new class of materials exist which could provide multistate level systems to enable higher-order computing logic circuits, reconfigurable logic devices, and optical switches.

amorphous-amorphous transition↗
DOE OSTI2014

Scalable methods for electronic excitations and optical responses of nanostructures: mathematics to algorithms to observables

The master project under which this work is funded had as its main objective to develop computational methods for modeling electronic excited-state and optical properties of various nanostructures. The specific goals of the computer science group were primarily to develop effective numerical algorithms in Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT). There were essentially four distinct stated objectives. The first objective was to study and develop effective numerical algorithms for solving large eigenvalue problems such as those that arise in Density Functional Theory (DFT) methods. The second objective was to explore so-called linear scaling methods or Methods that avoid diagonalization. The third was to develop effective approaches for Time-Dependent DFT (TDDFT). Our fourth and final objective was to examine effective solution strategies for other problems in electronic excitations, such as the GW/Bethe-Salpeter method, and quantum transport problems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Enhancement of local electromagnetic fields by periodic optical resonators

The periodically profiled metasurfaces of silicon and of the same surfaces coated with a thin layer of silver are experimentally investigated to improve the signal-to-noise ratio in the observation of Raman light scattering from molecular compounds. The noise in this case is the unavoidable background molecular luminescence. Our experimental and computer simulation data demonstrate an anomalous optical response due to the excitation of metal-dielectric surface resonances. An enhanced Raman scattering signal is observed from 5,5′-dithiobis(2-nitrobenzoic) acid (DTNB) organic molecules deposited on the metasurface. The proposed metasurface provides a significant enhancement of the RS signal in comparison with the luminescence signal and is an efficient substrate for realising giant Raman scattering of light. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Simulation of the optical properties of surface nanostructures for photoacoustic converters

A computer model has been developed and a theoretical study has been performed for nanostructures in the form of a two-dimensional monolayer of nanoparticles of noble metals on an optical fibre end face. The parameters of nanostructure-based photoacoustic converters are chosen for different environments in order to provide a high light absorption coefficient, which, in turn, provides a maximally high conversion efficiency for ultrasound generation. It is established that efficient photoacoustic conversion can be implemented in a surface nanostructure composed of spherical gold nanoparticles, located on an optical fibre end face in water, in wide ranges of the nanostructure microscopic parameters. It is shown that the backscattering coefficient also turns out large in the case of resonance absorption; for this reason, one must provide optical isolation of a laser in use when designing photoacoustic generators. (nanostructures)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

SRF-Based Quantum Transduction for Quantum Computing and Sensing

The next groundbreaking frontier in Quantum Information Science (QIS) is the development of low-noise interconnections over fiber optics between superconducting radio-frequency (SRF) quantum devices. High-efficiency microwave-optical transduction serves as a pivotal enabler for distributed quantum computing and sensor networks. This presentation will provide a comprehensive overview of quantum transduction achieved by coupling SRF cavities to electro-optic optical resonators, enabling efficient conversion between microwave and optical photons. This research, supported by the DOE Early Career Research Program, advances technologies for quantum computing and sensing, and complements the mission of the Superconducting Quantum Materials and Systems (SQMS) Center at Fermilab.

Zorzetti, Silvia [Fermilab] (ORCID:000000023208338↗
DOE OSTI2021

Ultrafast optical switching and power limiting in intersubband polaritonic metasurfaces

Highly nonlinear optical materials with fast third-order nonlinear optical response are crucial for the operation of all-optical photonic devices, such as switches for signal processing and computation, power limiters, and saturable absorbers. The nonlinear response of traditional optical materials is weak, thus requiring large light intensities to induce significant changes in their properties. Here we show that optical control of the coupling rate in subwavelength patch antennas coupled to intersubband transitions in multi-quantum-well semiconductor heterostructures can provide a giant third-order nonlinear response, on the order of 3.4 × <#comment/> 10 − <#comment/> 13 m 2 / V 2 , with a response time < <#comment/> 2 p s . We utilize this effect to realize intersubband polaritonic metasurfaces and demonstrate their operation as highly nonlinear saturable and reverse saturable absorbers, enabling optical power limiters and other elements for all-optical modulation and control. Our approach enables a plethora of compact, low-power, highly nonlinear devices with spectral, temporal, and structured wavefront responses tailored by design.

Mann, Sander A. (ORCID:0000000277420615)↗
DOE OSTI2015

Investigations into the feasibility of optical-CT 3D dosimetry with minimal use of refractively matched fluids

Purpose: In optical-CT, the use of a refractively matched polyurethane solid-tank in place of a fluid bath has the potential to greatly increase practical convenience, reduce cost, and possibly improve the efficacy of flood corrections. This work investigates the feasibility of solid-tank optical-CT imaging for 3D dosimetry through computer simulation. Methods: A MATLAB ray-tracing simulation platform, ScanSim, was used to model a parallel-source telecentric optical-CT imaging system through a polyurethane solid-tank containing a central cylindrical hollow into which PRESAGE radiochromic dosimeters can be placed. A small amount of fluid fills the 1–5 mm gap between the dosimeter and the walls of the tank. The use of the solid-tank reduces the required amount of fluid by approximately 97%. To characterize the efficacy of solid-tank, optical-CT scanning simulations investigated sensitivity to refractive index (RI) mismatches between dosimeter, solid-tank, and fluid, for a variety of dosimeter (RI = 1.5–1.47) and fluid (RI = 1.55–1.0) combinations. Efficacy was evaluated through the usable radius (r{sub u}) metric, defined as the fraction of the radius of the dosimeter where measured dose is predicted to be within 2% of the ground truth entered into the simulation. Additional simulations examined the effect of increasing gap size (1–5 mm) between the dosimeter and solid-tank well. The effects of changing the lens tolerance (0.5°–5.0°) were also investigated. Results: As the RI mismatch between the dosimeter and solid-tank increased from 0 to 0.02, the usable radius decreased from 97.6% to 50.2%. The optimal fluid RI decreased nonlinearly from 1.5 to 1.34 as the mismatch increased and was up to 9% lower than the tank. Media mismatches between the dosimeter and solid-tank also exacerbate the effects of changing the gap size, with no easily quantifiable relationship with usable radius. Generally, the optimal fluid RI value increases as gap size increases and is closely matched to the dosimeter at large gap sizes (>3 mm). Increasing the telecentric lens tolerance increases the usable radius for all refractive media combinations and improves the maximum usable radius of mismatched media to that of perfectly matched media for tolerances >5.0°. The maximum usable radius can be improved up to a factor of 2 when lens tolerances are small (<1.0°). Conclusions: Dry solid-tank optical-CT imaging in a telecentric system is feasible if the dosimeter RI is a close match with the solid-tank (<0.01 difference), providing accurate dose measurements within ±2% of true dose to over 80% of the dosimeter volume. In order to achieve accurate measurements over 96% of the dosimeter volume (representing out to 2 mm from the dosimeter edge), the dosimeter-tank RI mismatch must be less than 0.005. Optimal results occur when the RI of the dosimeter and tank is the same, in which case the fluid will have the same RI. If mismatches between the tank and dosimeter RI occur, the RI of the matching fluid needs to be fine tuned to achieve the highest usable radius.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Deep Optical Switching on Subpicosecond Timescales in an Amorphous Ge Metamaterial

Active nanostructured optical components show promise as potential building blocks for novel light-based computing and data processing architectures. However, nanoscale all-optical switches that have low activation powers and high-contrast ultrafast switching have been elusive so far. Here, pump–probe measurements performed on amorphous-Ge-based micro-resonator metasurfaces that exhibit strong resonant modes in the mid-infrared are reported. Relative change is observed in transmittance of ΔT/T ≈ 1 with picosecond (down to τ ≈ 0.5 ps) free carrier relaxation rates, obtained with very low pump fluences of 50 μJ cm –2 . In this work, these observations are attributed to efficient free carrier promotion, affecting light transmittance via high quality-factor optical resonances, followed by an increased electron–phonon scattering of free carriers due to the amorphous crystal structure of Ge. Full-wave simulations based on a permittivity model that describes free-carrier damping through crystal structure disorder find excellent agreement with the experimental data. These findings offer an efficient and robust platform for all-optical switching at the nanoscale.

36 MATERIALS SCIENCE↗