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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Towards a feasible implementation of quantum neural networks using quantum dots

We propose an implementation of quantum neural networks using an array of quantum dots with dipole-dipole interactions. We demonstrate that this implementation is both feasible and versatile by studying it within the framework of GaAs based quantum dot qubits coupled to a reservoir of acoustic phonons. Using numerically exact Feynman integral calculations, we have found that the quantum coherence in our neural networks survive for over a hundred ps even at liquid nitrogen temperatures (77 K), which is three orders of magnitude higher than current implementations, which are based on SQUID-based systems operating at temperatures in the mK range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2020

The GPM Ground Validation Program

We present a detailed overview of the structure and activities associated with the NASA-led ground-validation component of the NASA-JAXA Global Pre­cipitation Measurement (GPM) mission. The overarching philosophy and approaches for NASA's GV program are presented with primary focus placed on aspects of direct validation and a summary of physical validation campaigns and results. We describe a spectrum of key instruments, methods, field campaigns and data products developed and used by NASA's GV team to verify GPM level-2 precipitation products in rain and snow. We describe the tools and analysis framework used to confirm that NASA's Level-I science requirements for GPM are met by the GPM Core Observatory. Examples of routine validation activities related to verification of Integrated Multi­satellitE Retrievals for GPM (IMERG) products for two different regions of the globe (Korea and the US) are provided, and a brief analysis related to IMERG performance in the extreme rainfall event associated with Hurricane Florence is discussed.

precipitation↗
NASA NTRS2002

Strategic Plan

The Mission of the NSBRI will be to lead a National effort for accomplishing the integrated, critical path, biomedical research necessary to support the long term human presence, development, and exploration of space and to enhance life on Earth by applying the resultant advances in human knowledge and technology acquired through living and working in space. To carry out this mission, the NSBRI focuses its activities on three Strategic Programs: Strategic Program 1: Countermeasure Research Strategic Program 2: Education, Training and Outreach Strategic Program 3: Cooperative Research and Development. This document contains the detailed Team Strategic Plans for the 11 research teams focused on Strategic Program 1, and the Education and Outreach Team focused on Strategic Program 2. There is overlap and integration among the Programs and Team Strategic Plans, as described in each of the Plans.

Source record↗
DOE OSTI2024

Vacuum deposition of χ(2) nonlinear organic single crystal films on silicon

Integrating second order nonlinear (χ(2)) optical materials on chip is an ongoing challenge for Si photonics. Noncentrosymmetric molecular crystals have the potential to deliver high χ(2) nonlinearity with good thermal stability, but so far have been limited to growth from solution or the melt, which are both difficult to control and scale up in manufacturing. Here, we show that large (>100 μm) single crystal domains of the nonlinear molecule 2-[3-(4-hydroxystyryl)-5,5-dimethylcyclohex-2-enylidene] malononitrile (OH1) can be grown monolithically on either glass or Si via vacuum evaporation, followed by a short thermal annealing step. The crystallites are tens of nanometer thick and exhibit strong second harmonic generation with their primary χ(2) tensor component lying predominantly in plane. Remarkably, we find that a single domain can grow uninterrupted through nearby channels etched on a Si wafer, which may provide a path to integrate OH1 on Si or Si3N4 waveguides for a broad range of χ(2)-based photonic integrated circuit functionality.

Physics↗
DOE OSTI2024

Self-Assembled TiN-Metal Nanocomposites Integrated on Flexible Mica Substrates towards Flexible Devices

The integration of nanocomposite thin films with combined multifunctionalities on flexible substrates is desired for flexible device design and applications. For example, combined plasmonic and magnetic properties could lead to unique optical switchable magnetic devices and sensors. In this work, a multiphase TiN-Au-Ni nanocomposite system with core–shell-like Au-Ni nanopillars embedded in a TiN matrix has been demonstrated on flexible mica substrates. The three-phase nanocomposite film has been compared with its single metal nanocomposite counterparts, i.e., TiN-Au and TiN-Ni. Magnetic measurement results suggest that both TiN-Au-Ni/mica and TiN-Ni/mica present room-temperature ferromagnetic property. Tunable plasmonic property has been achieved by varying the metallic component of the nanocomposite films. The cyclic bending test was performed to verify the property reliability of the flexible nanocomposite thin films upon bending. This work opens a new path for integrating complex nitride-based nanocomposite designs on mica towards multifunctional flexible nanodevice applications.

42 ENGINEERING↗
DOE OSTI2016

A Simplified Multi-Path Event Tree for the Integral, Inherently-Safe Light Water Reactor (I{sup 2}S-LWR)

The Integral, Inherently-Safe Light Water Reactor (I{sup 2}S-LWR) concept aims to raise the bar for nuclear power plant safety while maintaining the economic advantages of large, gigawatt-scale plants.1 To obtain this goal, the project safety team seeks to eliminate initiating events where possible, maximize passivity of safety systems, and optimize a balance of redundancy, diversity, and simplicity of safety systems.2 Achievement of these objectives, particularly the last set, requires detailed, quantitative risk information from the earliest stages of development. Therefore, despite limited design information, we have constructed a preliminary probabilistic risk assessment (PRA) for I{sup 2}S-LWR. Safety implementation for I{sup 2}S-LWR, then, requires an iterative process involving system design, thermal-hydraulic (T/H) and neutronic deterministic analyses, and risk-informing PRA studies. Due to this parallelism, it is vital those team members without PRA expertise quickly and correctly understand preliminary PRA results. To this end, we have developed a method to condense the entire PRA into a single, multi-path event tree (MPET). (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Probabilistic Look-ahead Contingency Analysis Integration with Commercial Tool and Practical Data

This paper presents an initial effort of integrating a smart sampling-based probabilistic look-ahead contingency analysis algorithm with General Electric (GE) Grid Solutions’ commercial energy management system (EMS) tool as a proof-of-concept for a seamless research tool integration using real world large-scale grid data. With the increasing impact of random forces such as variable generation and load, their stochastic behaviors cannot be ignored. However, the current practices are still dominated by deterministic tools. They are becoming increasingly inadequate for the future grid. The developed look-ahead contingency analysis algorithm incorporates forecast errors of variable energy and load to address the challenges brought by the increasing uncertainty of power system. The algorithm can reveal the potential violations caused by the variance of variable energy and load that are not normally detected by traditional deterministic approaches. To test its performance under practical environments ( real data with real commercial tool), significant efforts have been made to prepare test cases, modify GE EMS tool, and adapt an extreme value distribution algorithm to analyze the GE EMS’s violation-only outputs. The test results clearly demonstrate the effectiveness of the developed algorithm as new transformer violations that were not previously detected have been identified. This performance provides better situational awareness to engineers for their decision-making process under uncertainty. Moreover, with the discussion of computational performance and future work, this paper has shown a clear path for integrating the probabilistic algorithm with commercial tools to make us better equipped for the changing power system.

Modeling and simulation of power systems, constrai↗
DOE OSTI2019

Variational control forces for enhanced sampling of nonequilibrium molecular dynamics simulations

We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis is made possible by explicit forms for the gradients of a cost function in terms of the susceptibility of driven trajectories to changes in variational parameters. We consider probabilities of time-integrated dynamical observables as characterized by their large deviation functions and find that in many cases, the variational estimate is quantitatively accurate. Additionally, we provide expressions to exactly correct the variational estimate that can be evaluated directly. We benchmark this algorithm against the numerically exact solution of a model of a driven particle in a periodic potential, where the control force can be represented with a complete basis. Additionally, we then demonstrate the utility of the algorithm in a model of repulsive particles on a line, which undergo a dynamical phase transition, resulting in singular changes to the form of the optimal control force. In both systems, we find fast convergence and are able to evaluate large deviation functions with significant increases in statistical efficiency over alternative Monte Carlo approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The Epstein–Glaser causal approach to the light-front QED{sub 4}. I: Free theory

In this work we present the study of light-front field theories in the realm of the axiomatic theory. It is known that when one uses the light-cone gauge pathological poles (k{sup +}){sup −n} arises, demanding a prescription to be employed in order to tame these ill-defined poles and to have the correct Feynman integrals due to the lack of Wick rotation in such theories. In order to shed a new light on this long standing problem we present here a discussion based on the use of rigorous mathematical machinery of the distributional theory combined with physical concepts, such as causality, to show how to deal with these singular propagators in a general fashion without making use of any prescription. The first step of our development will consist in showing how the analytic representation for propagators arises by requiring general physical properties within the framework of Wightman’s formalism. From that we shall determine the equal-time (anti)commutation relations in the light-front form for the scalar and fermionic fields, as well as for the dynamical components of the electromagnetic field. In conclusion, we introduce the Epstein–Glaser causal method in order to have a mathematical rigorous description of the free propagators of the theory, allowing us to discuss a general treatment for propagators of the type (k{sup +}){sup −n}. Afterwards, we show that at given conditions our results reproduce known prescriptions in the literature. - Highlights: • We develop the analytic representation for propagators in Wightman’s framework. • We make use of the analytic representation to obtain equal-time (anti)commutation relations in the light-front. • We derive the free Feynman propagators for the light-front quantum electrodynamics in the Epstein–Glaser approach. • We determine a general expression for the propagator associated to the light-cone poles (k{sup +}){sup −n} in the causal approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A primer on resurgent transseries and their asymptotics

The computation of observables in general interacting theories, be them quantum mechanical, field, gauge or string theories, is a non-trivial problem which in many cases can only be addressed by resorting to perturbative methods. In most physically interesting problems these perturbative expansions result in asymptotic series with zero radius of convergence. These asymptotic series then require the use of resurgence and transseries in order for the associated observables to become nonperturbatively well-defined. Resurgence encodes the complete large-order asymptotic behaviour of the coefficients from a perturbative expansion, generically in terms of (multi) instanton sectors and for each problem in terms of its Stokes constants. Some observables arise from linear problems, and have a finite number of instanton sectors and associated Stokes constants; some other observables arise from nonlinear problems, and have an infinite number of instanton sectors and Stokes constants. By means of two very explicit examples, and with emphasis on a pedagogical style of presentation, here this work aims at serving as a primer on the aforementioned resurgent, large-order asymptotics of general perturbative expansions. This includes discussions of transseries, Stokes phenomena, generalized steepest-descent methods, Borel transforms, nonlinear resonance, and alien calculus. Furthermore, resurgent properties of transseries – usually described mathematically via alien calculus – are recast in equivalent physical languages: either a “statistical mechanical” language, as motions in chains and lattices; or a “conformal field theoretical” language, with underlying Virasoro-like algebraic structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Elucidating the Role of InGaAs and InAlAs Buffers on Carrier Dynamics of Tensile-Strained Ge Double Heterostructures

Extensive research efforts of strained germanium (Ge) are currently underway due to its unique properties, namely, (i) possibility of band gap and strain engineering to achieve a direct band gap, thus exhibiting superior radiative properties, and (ii) higher electron and hole mobilities than Si for upcoming technology nodes. Realizing lasing structures is vital to leveraging the benefits of tensile-strained Ge (ε-Ge). Here, we use a combination of different analytical tools to elucidate the effect of the underlying InGaAs/InAlAs and InGaAs overlaying heterostructures on the material quality and strain state of ε-Ge grown by molecular beam epitaxy. Using X-ray analysis, we show the constancy of tensile strain in sub-50 nm ε-Ge in a quantum-well (QW) heterostructure. Further, effective carrier lifetime using photoconductive decay as a function of buffer type exhibited a high (low) defect-limited carrier lifetime of ~68 ns (~13 ns) in 0.61% (0.66%) ε-Ge grown on an InGaAs (InAlAs) buffer. These results correspond well with the measured surface roughness of 1.289 nm (6.303 nm), consistent with the surface effect of the ε-Ge/III–V heterointerface. Furthermore, a reasonably high effective lifetime of ~78 ns is demonstrated in a QW of ~30 nm 1.6% ε-Ge, a moderate reduction from ~99 ns in uncapped ε-Ge, alluding to the surface effect of the overlying heterointerface. Thus, the above results highlight the prime quality of ε-Ge that can be achieved via III–V heteroepitaxy and paves a path for integrated Ge photonics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H 2 → HX + H (X = N, O)

The thermal rate constants of two prototypical insertion-type reactions, namely, N/O + H 2 → NH/OH + H, are investigated with ring polymer molecular dynamics (RPMD) on full-dimensional potential energy surfaces using recently developed RPMDrate code. It is shown that the unique ability of the RPMD approach among the existing theoretical methods to capture the quantum effects, e.g., tunneling and zero-point energy, as well as recrossing dynamics quantum mechanically with ring-polymer trajectories leads to excellent agreement with rigorous quantum dynamics calculations. Lastly, the present result is encouraging for future applications of the RPMD method and the RPMDrate code to complex-forming chemical reactions involving polyatomic reactants.

insertion reaction↗
DOE OSTI2018

A three-dimensional self-assembled SnS 2 -nano-dots@graphene hybrid aerogel as an efficient polysulfide reservoir for high-performance lithium–sulfur batteries

Reliable sulfur cathodes hold the key to realizing high-performance lithium–sulfur (Li–S) batteries, yet the electrochemical inefficiency and instability arising from the poor conductivity of sulfur and lithium sulfide together with polysulfide diffusion present challenges. We present here a new three-dimensional graphene aerogel embedded with in situ grown SnS 2 nano-dots (SnS 2 -ND@G) as an efficient sulfur host. First, benefiting from a highly conductive, hierarchically porous, and mechanically self-supported architecture, the SnS 2 -ND@G aerogel enables the cathode to hold high sulfur content (75 wt%) and loading (up to 10 mg cm –2 ). Both values exceed most of the reported metal-compound-related cathode work (<60 wt% sulfur content and <3 mg cm –2 sulfur loading) in the literature. Second, this work takes advantage of a facile one-pot self-assembly fabrication, effectively guaranteeing a homogeneous deposition of SnS 2 nano-dots in the graphene aerogel with a small amount of SnS 2 (16 wt%). It greatly overcomes the shortcomings of physical incorporation methods to make metal-compound/carbon substrates reported in previous studies. More importantly, by rationally combining the physical entrapment from graphene and chemical adsorptivity from SnS 2 nano-dots towards polysulfides, the SnS 2 -ND@G aerogel demonstrates remarkably improved polysulfide-trapping capability and electrochemical stability. As a result, a high peak capacity of 1234 mA h g –1 , a high reversible capacity of 1016 mA h g –1 after 300 cycles, exceptional rate capability (C/10 – 3C rates), and impressive areal capacity (up to 11 mA h cm –2 ) are achieved. Furthermore, this work provides a viable path to integrate a conductive graphene network and nano-sized SnS 2 as a promising cathode substrate for developing advanced Li–S batteries.

25 ENERGY STORAGE↗
DOE OSTI2015

Growing antiphase-domain-free GaAs thin films out of highly ordered planar nanowire arrays on exact (001) silicon

We report the use of highly ordered, dense, and regular arrays of in-plane GaAs nanowires as building blocks to produce antiphase-domain-free GaAs thin films on exact (001) silicon. High quality GaAs nanowires were grown on V-grooved Si (001) substrates using the selective aspect ratio trapping concept. The 4.1% lattice mismatch has been accommodated by the initial GaAs, a few nanometer-thick with high density stacking faults. The bulk of the GaAs wires exhibited smooth facets and a low defect density. An unusual defect trapping mechanism by a “tiara”-like structure formed by Si undercuts was discovered. As a result, we were able to grow large-area antiphase-domain-free GaAs thin films out of the nanowires without using SiO{sub 2} sidewalls for defect termination. Analysis from XRD ω-rocking curves yielded full-width-at-half-maximum values of 238 and 154 arc sec from 900 to 2000 nm GaAs thin films, respectively, indicating high crystalline quality. The growth scheme in this work offers a promising path towards integrated III-V electronic, photonic, or photovoltaic devices on large scale silicon platform.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their “Matsubara” values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ{sup 2} at ħ{sup 0} (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting “Matsubara” dynamics is inherently classical (since all terms O(ħ{sup 2}) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Zero-cost corrections to influence functional coefficients from bath response functions

Recent work has shown that it is possible to circumvent the calculation of the spectral density and directly generate the coefficients of the discretized influence functionals using data from classical trajectory simulations. However, the accuracy of this procedure depends on the validity of the high temperature approximation. In this work, an alternative derivation based on the Kubo formalism is provided. This enables the calculation of additional correction terms that increases the range of applicability of the procedure to lower temperatures. Because it is based on the Kubo-transformed correlation function, this approach allows the direct use of correlation functions obtained from methods such as ring-polymer molecular dynamics and centroid molecular dynamics in determining the influence functional coefficients for subsequent system-solvent simulations. The accuracy of the original procedure and the corrected procedure is investigated across a range of parameters. It is interesting that the correction term comes at zero additional cost. Furthermore, it is possible to improve upon the correction using zero-cost physical intuition and heuristics making the method even more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗