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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Transmission estimation at the quantum Cramér-Rao bound with macroscopic quantum light

The field of quantum metrology seeks to apply quantum techniques and/or resources to classical sensing approaches with the goal of enhancing the precision in the estimation of a parameter beyond what can be achieved with classical resources. Theoretically, the fundamental minimum uncertainty in the estimation of a parameter for a given probing state is bounded by the quantum Cramér-Rao bound. From a practical perspective, it is necessary to find physical measurements that can saturate this fundamental limit and to show experimentally that it is possible to perform measurements with the required precision to do so. Here we perform experiments that saturate the quantum Cramér-Rao bound for transmission estimation over a wide range of transmissions when probing the system under study with a continuous wave bright two-mode squeezed state. To properly take into account the imperfections in the generation of the quantum state, we extend our previous theoretical results to incorporate the measured properties of the generated quantum state. For our largest transmission level of 84%, we show a 62% reduction over the optimal classical protocol in the variance in transmission estimation when probing with a bright two-mode squeezed state with -8 dB of intensity-difference squeezing. Given that transmission estimation is an integral part of many sensing protocols, such as plasmonic sensing, spectroscopy, calibration of the quantum efficiency of detectors, etc., the results presented promise to have a significant impact on a number of applications in various fields of research.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Feasible Perturbations of Control Systems with Pure State Constraints and Applications to Second-Order Optimality Conditions

We propose second-order necessary optimality conditions for optimal control problems with very general state and control constraints which hold true under weak regularity assumptions on the data. In particular the pure state constraints are general closed sets, the optimal control is supposed to be merely measurable and the dynamics may be discontinuous in the time variable as well. These results are obtained by an approach based on local perturbations of the reference process by second-order tangent directions. This method allows direct and quite simple proofs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Optimal width of barrier region in X/{gamma}-ray Schottky diode detectors based on CdTe and CdZnTe

The spectral distribution of quantum detection efficiency of X- and {gamma}-ray Schottky diodes based on semi-insulating CdTe or Cd{sub 0.9}Zn{sub 0.1}Te crystals is substantiated and obtained in analytical form. It is shown that the width of the space charge region (SCR) of 6-40 {mu}m at zero bias in CdTe (Cd{sub 0.9}Zn{sub 0.1}Te) Schottky diode is optimal for detecting radiation in the photon energy range above 5-10 keV. Based on the Poisson equation, the relationship between the SCR width and the composition of impurities and the degree of their compensation are investigated. It is shown that the presence of deep levels in the bandgap leads to a considerable increase in space charge density and electric field strength near the crystal surface. However, this effect contributes a small error in the determination of the SCR width using the standard formula for the Schottky diode. It is also shown that the concentration of uncompensated impurities in CdTe and Cd{sub 0.9}Zn{sub 0.1}Te crystals within the 4 Multiplication-Sign 10{sup 11}-10{sup 13} cm{sup -3} range is optimal for the detection efficiency of X- and {gamma}-rays in the photon high-energy range. The record-high values of energy resolution have been obtained in the spectra of {sup 241}Am, {sup 57}Co, {sup 133}Ba and {sup 137}Cs isotopes measured using CdTe crystals with Schottky diodes because the concentration of uncompensated donors in the CdTe crystals (1-2) Multiplication-Sign 10{sup 12} cm{sup -3} falls on an interval of maximum detection efficiency. In the spectrum of {sup 57}Co isotope, the limiting energy resolution has been achieved.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effective Carrier‐Concentration Tuning of SnO 2 Quantum Dot Electron‐Selective Layers for High‐Performance Planar Perovskite Solar Cells

Abstract The carrier concentration of the electron‐selective layer (ESL) and hole‐selective layer can significantly affect the performance of organic–inorganic lead halide perovskite solar cells (PSCs). Herein, a facile yet effective two‐step method, i.e., room‐temperature colloidal synthesis and low‐temperature removal of additive (thiourea), to control the carrier concentration of SnO 2 quantum dot (QD) ESLs to achieve high‐performance PSCs is developed. By optimizing the electron density of SnO 2 QD ESLs, a champion stabilized power output of 20.32% for the planar PSCs using triple cation perovskite absorber and 19.73% for those using CH 3 NH 3 PbI 3 absorber is achieved. The superior uniformity of low‐temperature processed SnO 2 QD ESLs also enables the fabrication of ≈19% efficiency PSCs with an aperture area of 1.0 cm 2 and 16.97% efficiency flexible device. The results demonstrate the promise of carrier‐concentration‐controlled SnO 2 QD ESLs for fabricating stable, efficient, reproducible, large‐scale, and flexible planar PSCs.

Yang, Guang↗
DOE OSTI2018

Effects of Energy Dissipation on the Parametric Excitation of a Coupled Qubit–Cavity System

We consider a parametrically driven system of a qubit coupled to a cavity taking into account different channels of energy dissipation. We focus on the periodic modulation of a single parameter of this hybrid system, which is the coupling constant between the two subsystems. Such a modulation is possible within the superconducting realization of qubit–cavity coupled systems, characterized by an outstanding degree of tunability and flexibility. Our major result is that energy dissipation in the cavity can enhance population of the excited state of the qubit in the steady state, while energy dissipation in the qubit subsystem can enhance the number of photons generated from vacuum. We find optimal parameters for the realization of such dissipation-induced amplification of quantum effects. Our results might be of importance for the full control of quantum states of coupled systems as well as for the storage and engineering of quantum states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Discrete Approximations of Dynamical Quantum Zeno Effect

In this paper, we discuss approximations of the dynamical quantum Zeno effect by a fixed number of nonselective quantum measurements. A wide class of measurements whose efficiency is close to optimal in the case of two-level systems is found.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Efficiently embedding QUBO problems on adiabatic quantum computers

Adiabatic quantum computers like the D-Wave 2000Q can approximately solve the QUBO problem, which is an NP-hard problem, and have been shown to outperform classical computers on several instances. Solving the QUBO problem literally means solving virtually any NP-hard problem like the traveling salesman problem, airline scheduling problem, protein folding problem, genotype imputation problem, thereby enabling significant scientific progress, and potentially saving millions/billions of dollars in logistics, airlines, healthcare and many other industries. Yet, before QUBO problems are solved on quantum computers, they must be embedded (or compiled) onto the hardware of quantum computers, which in itself is a very hard problem. Here, we propose an efficient embedding algorithm, that lets us embed QUBO problems fast, uses less qubits and gets the objective function value close to the global minimum value. We then compare the performance of our embedding algorithm to that of D-Wave’s embedding algorithm, which is the current state of the art, and show that our embedding algorithm convincingly outperforms D-Wave’s embedding algorithm. Our embedding approach works with perfect Chimera graphs, i.e., Chimera graphs with no missing qubits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantum-Based Molecular Dynamics Simulations Using Tensor Cores

Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary computational speed and energy efficiency but with the caveat that they were designed for tensor contractions (matrix–matrix multiplications) using only low-precision floating-point operations. Despite this perceived limitation, we demonstrate how tensor cores can be applied with high efficiency to the challenging and numerically sensitive problem of quantum-based Born–Oppenheimer molecular dynamics, which requires highly accurate electronic structure optimizations and conservative force evaluations. The interatomic forces are calculated on-the-fly from an electronic structure that is obtained from a generalized deep neural network, where the computational structure naturally takes advantage of the exceptional processing power of the tensor cores and allows for high performance in excess of 100 Tflops on a single Nvidia A100 GPU. Stable molecular dynamics trajectories are generated using the framework of extended Lagrangian Born–Oppenheimer molecular dynamics, which combines computational efficiency with long-term stability, even when using approximate charge relaxations and force evaluations that are limited in accuracy by the numerically noisy conditions caused by the low-precision tensor core floating-point operations. A canonical ensemble simulation scheme is also presented, where the additional numerical noise in the calculated forces is absorbed into a Langevin-like dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗
DOE OSTI2024

Imaging the Meissner effect in hydride superconductors using quantum sensors

By directly altering microscopic interactions, pressure provides a powerful tuning knob for the exploration of condensed phases and geophysical phenomena. Here, the megabar regime represents an interesting frontier, in which recent discoveries include high-temperature superconductors, as well as structural and valence phase transitions. However, at such high pressures, many conventional measurement techniques fail. Here we demonstrate the ability to perform local magnetometry inside a diamond anvil cell with sub-micron spatial resolution at megabar pressures. Our approach uses a shallow layer of nitrogen-vacancy colour centres implanted directly within the anvil; crucially, we choose a crystal cut compatible with the intrinsic symmetries of the nitrogen-vacancy centre to enable functionality at megabar pressures. We apply our technique to characterize a recently discovered hydride superconductor, CeH 9 . By performing simultaneous magnetometry and electrical transport measurements, we observe the dual signatures of superconductivity: diamagnetism characteristic of the Meissner effect and a sharp drop of the resistance to near zero. By locally mapping both the diamagnetic response and flux trapping, we directly image the geometry of superconducting regions, showing marked inhomogeneities at the micron scale. Our work brings quantum sensing to the megabar frontier and enables the closed-loop optimization of superhydride materials synthesis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Concept and realization of unmanned aerial system with different modes of operation

In this paper we describe the development process of unmanned aerial system, its mechanical components, electronics and software solutions. During the stage of design, we have formulated some necessary requirements for the multirotor vehicle and ground control station in order to build an optimal system which can be used for the reconnaissance missions. Platform is controlled by use of the ground control station (GCS) and has possibility of accomplishing video based observation tasks. In order to fulfill this requirement the on-board payload consists of mechanically stabilized camera augmented with machine vision algorithms to enable object tracking tasks. Novelty of the system are four modes of flight, which give full functionality of the developed UAV system. Designed ground control station is consisted not only of the application itself, but also a built-in dedicated components located inside the chassis, which together creates an advanced UAV system supporting the control and management of the flight. Mechanical part of quadrotor is designed to ensure its robustness while meeting objectives of minimizing weight of the platform. Finally the designed electronics allows for implementation of control and estimation algorithms without the needs for their excessive computational optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Design and fabrication of non silicon substrate based MEMS energy harvester for arbitrary surface applications

Internet of Things (IoT) uses MEMS sensor nodes and actuators to sense and control objects through Internet. IOT deploys millions of chemical battery driven sensors at different locations which are not reliable many times because of frequent requirement of charging & battery replacement in case of underground laying, placement at harsh environmental conditions, huge count and difference between demand (24 % per year) and availability (energy density growing rate 8% per year). Energy harvester fabricated on silicon wafers have been widely used in manufacturing MEMS structures. These devices require complex fabrication processes, costly chemicals & clean room. In addition to this silicon wafer based devices are not suitable for curved surfaces like pipes, human bodies, organisms, or other arbitrary surface like clothes, structure surfaces which does not have flat and smooth surface always. Therefore, devices based on rigid silicon wafers are not suitable for these applications. Flexible structures are the key solution for this problems. Energy transduction mechanism generates power from free surrounding vibrations or impact. Sensor nodes application has been purposefully selected due to discrete power requirement at low duty cycle. Such nodes require an average power budget in the range of about 0.1 microwatt to 1 mW over a period of 3-5 seconds. Energy harvester is the best alternate source in contrast with battery for sensor node application. Novel design of Energy Harvester based on cheapest flexible non silicon substrate i.e. cellulose acetate substrate have been modeled, simulated and analyzed on COMSOL multiphysics and fabricated using sol-gel spin coating setup. Single cantilever based harvester generates 60-75 mV peak electric potential at 22Hz frequency and approximately 22 µW power at 1K-Ohm load. Cantilever array can be employed for generating higher voltage by replicating this structure. This work covers design, optimization, fabrication of harvester and schottky diodes based voltage multiplier.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Controlling error orientation to improve quantum algorithm success rates

The success probability of a quantum algorithm constructed from noisy quantum gates cannot be accurately predicted from single-parameter metrics that compare noisy and ideal gates. We illustrate this concept by examining a system with coherent errors and comparing algorithm success rates for different choices of two-qubit gates that are constructed from composite pulse sequences, where the residual gate errors are related by a unitary transformation. As a result, all of the sequences have the same error relative to the ideal gate under any distance measure that is invariant under unitary transformations. However, the circuit success can vary dramatically by choosing error orientations that do not affect the final outcome and error orientations that cancel between conjugate controlled-nots, as demonstrated here with Clifford circuits, compiled Toffoli gates, and quantum simulation algorithms. Furthermore, the results point to the utility of both minimizing the error and optimizing the error direction and also to the advantages of using multiple control sequences for the same gate type within a single algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Development of an Optical Library for Coevaporated CdSe x Te 1– x

The conversion efficiency of CdTe solar cells may be improved by bandgap engineering, i.e., changing the bandgap value through the addition of Se in the absorber. The Se alloying enables a short-circuit current density improvement, as it leads to a bandgap energy value decrease. Furthermore, it has been associated with increased minority carrier lifetimes, assuring high open-circuit voltage values. An Se gradient profile control can further optimize the solar cell performance. Thus, an optical model baseline of the CdSe x Te 1–x (CST) compound was developed. Spectroscopic ellipsometry measurements were conducted to accurately extract the optical constants of ten CST layers deposited through coevaporation with x varying from 0 to 1. Using the measured dielectric function spectra from the discrete CST layers with varying x, and considering the composition-induced shift in the critical point energies, an energy-shift model was employed to develop the accurate optical library for the CST compound for any x value to provide data for future modeling and optimization. Furthermore, the library accuracy was validated through optical simulations of the quantum efficiency of a graded CST solar cell using the finite-difference time-domain method by replicating the Se profile in the absorber layer measured through secondary ion mass spectrometry.

14 SOLAR ENERGY↗
DOE OSTI2016

SU-F-T-145: Modeling of a Proton Pencil Beam Partially Blocked by a Collimator

Purpose: To develop a mathematical model of the fluence distribution of a proton pencil beam that is partially blocked by a collimator. Methods: In one dimension, an exact analytical solution of the proton distribution behind a collimator edge was derived, taking the beam’s phase space, the edge position, and the scattering downstream of the collimator as input. Extension to two dimensions was achieved using a Clarkson-like Method: determine the radial distances from each calculation point to the collimator outline, calculate the beam’s phase space in the direction of each radial line, apply the one-dimensional model along each radial line, and sum the contributions. A Matlab implementation of the full model produced high-resolution distributions with relatively short calculation times (of about 2 ms per calculation point). The model was validated by comparison to Monte Carlo simulations for select pencil beam phase space distributions and collimator shapes. Results: Agreement between model and simulation confirm the exact mathematical solution of the one-dimensional model. In two dimensions the agreement is reasonable, but not exact, due to the approximations introduced in the Clarkson-like method. Conclusion: A model has been developed and validated that gives the lateral fluence distribution of a pencil beam beyond a collimator. Notably, this model does not include free parameters and the final fluence is completely determined by the phase space parameters of the beam, already existing in the treatment planning system, as well as both axial and lateral position of the aperture edge. As such, it can be incorporated in a full pencil-beam dose calculation algorithm allowing for the modeling of field-specific collimators in proton pencil beam scanning and, potentially, the optimization of collimator shape and/or pencil phase space in addition to the customary spot weight optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Modeling of dodecagonal quasicrystal lattices

We consider a method for constructing dodecagonal quasi-lattices, which involves the recurrent multiplication of the initial group of sites that are vertices of a regular dodecagon. The algorithm of modeling of reciprocal lattices of dodecagonal quasicrystals has been analyzed. The proposed modeling method is compared with the traditional projection method. We have performed indexing of the diffraction pattern from dodecagonal quasicrystals, which is analogous to indexing proposed by Cahn for icosahedral quasicrystals. The ambiguity of the choice of the basis vectors of the quasicrystal reciprocal lattice has been considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1993

Heterodyne efficiency for a coherent laser radar with diffuse or aerosol targets

The performance of a Coherent Laser Radar is determined by the statistics of the coherent Doppler signal. The heterodyne efficiency is an excellent indication of performance because it is an absolute measure of beam alignment and is independent of the transmitter power, the target backscatter coefficient, the atmospheric attenuation, and the detector quantum efficiency and gain. The theoretical calculation of heterodyne efficiency for an optimal monostatic lidar with a circular aperture and Gaussian transmit laser is presented including beam misalignment in the far-field and near-field regimes. The statistical behavior of estimates of the heterodyne efficiency using a calibration hard target are considered. For space based applications, a biased estimate of heterodyne efficiency is proposed that removes the variability due to the random surface return but retains the sensitivity to misalignment. Physical insight is provided by simulation of the fields on the detector surface. The required detector calibration is also discussed.

Frehlich, R. G.↗