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At least 523 records · Page 29

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DOE OSTI2022

Temperature–Programmed Separation of Hexane Isomers by a Porous Calcium Chloranilate Metal–Organic Framework

The full separation of alkane isomers as a function of different degrees of branching remains a daunting challenge due to its stringent requirement with respect to pore dimensions of the adsorbents. In this work, we report a novel microporous coordination network built on calcium (II) and chloranilate. The compound has a flexible framework and exhibits temperature-dependent adsorption behavior toward hexane isomers. At 30 °C, it accommodates substantial amounts of linear and monobranched hexanes but fully excludes their dibranched isomer, and at elevated temperatures such as 150 °C, it acts as a splitter for linear and branched alkanes. Its capability of efficient discrimination of hexane isomers as a function of branching is verified by experimental breakthrough measurements. Furthermore, ab initio calculations have uncovered the underlying selective size-exclusion separation mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Chirality-Dependent Second Harmonic Generation of MoS 2 Nanoscroll with Enhanced Efficiency

Materials with high second harmonic generation (SHG) efficiency and reduced dimensions are favorable for integrated photonics and nonlinear optical applications. Here, we fabricate MoS 2 nanoscrolls with different chiralities and study their SHG performances. As a 1D material, MoS 2 nanoscroll shows reduced symmetry and strong chirality dependency in the polarization-resolved SHG characterizations. This SHG performance can be well explained by the superposition theory of second harmonic field of the nanoscroll walls. MoS 2 nanoscrolls with certain chiralities and diameters in our experiment can have SHG intensity up to 95 times stronger than that of monolayer MoS 2 , and the full potential can still be further exploited. The same chirality-dependent SHG can be expected for nanoscrolls or nanotubes composed of other noncentrosymmetric 2D materials, such as WS 2 , WSe 2 , and hBN. Here, the characterization and analysis results presented here can also be exploited as a nondestructive technique to determine the chiralities of these nanoscrolls and nanotubes.

42 ENGINEERING↗

DOE OSTI2021

Impact of soil model complexity on the long-term thermal performance prediction of a new shallow bore ground heat exchanger

Shallow bore ground heat exchangers have been investigated in recent years because they have the potential to reduce the initial cost of the ground source heat pump system. Correctly modeling the transient heat transfer between the ground heat exchanger and the surrounding soil is essential for predicting a ground heat exchanger's performance. Simplification of the soil model could increase computation speed but sacrifice accuracy. This study investigates the impact of the soil model complexity on the annual performance prediction of a new shallow bore ground heat exchanger, the underground thermal battery (UTB). A simple 1D soil model and a more detailed 2D soil model were implemented, and they were validated against a 3D soil model. Overall, the resulting predictions of the UTB’s response from the 1D and 2D models to a given thermal load in different climates were compared. The results show that the root mean square differences between the hourly temperatures of the UTB during a year predicted using the two soil models range from 1.17°C to 3.39°C. As a result, the difference in the annual power consumption of the heat pump was between 0.7% and 3.4%. Furthermore, the dimensions of the UTB affected its performance, and a longer UTB was less sensitive to the soil models.

42 ENGINEERING↗

DOE OSTI2023

Photons from dark photon solitons via parametric resonance

Wave-like dark matter made of spin-1 particles (dark photons) is expected to form ground state clumps called "vector solitons", which can have different polarizations. Here, in this work, we consider the interaction of dark photons with photons, expressed as dimension-6 operators, and study the electromagnetic radiation that arises from an isolated vector soliton due to parametric resonant amplification of the ambient electromagnetic field. We characterize the directional dependence and polarization of the outgoing radiation, which depends on the operator as well as the polarization state of the underlying vector soliton. We discuss the implications of this radiation for the stability of solitons and as a possible channel for detecting mergers of vector solitons through astrophysical observations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Long-term decarbonization impacts on residential energy security across income groups and US states

Abstract The impact of a transition to a net-zero economy on the residential energy sector across diverse income groups in the US remains uncertain. Here, we employ an integrated human-Earth system model, incorporating an expanded set of ten income groups in the residential energy sector, to examine the distributional impacts of long-term decarbonization scenarios on residential energy security at the state level through 2050. We use multiple metrics of energy security, including energy burden, energy satiation gap, and the distribution of energy service across income groups. Our findings show that the net-zero decarbonization scenarios affect residential energy security differently across income groups, with low-to-mid-income groups experiencing larger negative impacts on the dimensions studied here. Comparatively, climate change impact on residential energy security is minor through 2050 based on our model outcomes. Specifically, the net-zero decarbonization scenarios lead to increased energy burden across all income groups and states in 2050, where the lowest (highest) income group in each state shows an average of 0.6 (0.2) percentage point increase in energy burden, relative to the business-as-usual in 2050. The distribution of energy service consumption across income groups is also slightly more skewed under these scenarios. As incomes grow across all deciles in the future, residential energy security generally improves through 2050. Targeted interventions could mitigate the disproportionate impacts that some groups could incur under a transition to a net-zero economy.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

General quantum algorithms for Hamiltonian simulation with applications to a non-Abelian lattice gauge theory

With a focus on universal quantum computing for quantum simulation, and through the example of lattice gauge theories, we introduce rather general quantum algorithms that can efficiently simulate certain classes of interactions consisting of correlated changes in multiple (bosonic and fermionic) quantum numbers with non-trivial functional coefficients. In particular, we analyze diagonalization of Hamiltonian terms using a singular-value decomposition technique, and discuss how the achieved diagonal unitaries in the digitized time-evolution operator can be implemented. The lattice gauge theory studied is the SU(2) gauge theory in 1+1 dimensions coupled to one flavor of staggered fermions, for which a complete quantum-resource analysis within different computational models is presented. The algorithms are shown to be applicable to higher-dimensional theories as well as to other Abelian and non-Abelian gauge theories. The example chosen further demonstrates the importance of adopting efficient theoretical formulations: it is shown that an explicitly gauge-invariant formulation using loop, string, and hadron degrees of freedom simplifies the algorithms and lowers the cost compared with the standard formulations based on angular-momentum as well as the Schwinger-boson degrees of freedom. The loop-string-hadron formulation further retains the non-Abelian gauge symmetry despite the inexactness of the digitized simulation, without the need for costly controlled operations. Such theoretical and algorithmic considerations are likely to be essential in quantumly simulating other complex theories of relevance to nature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1982

A conservative finite difference algorithm for the unsteady transonic potential equation in generalized coordinates

An implicit, approximate-factorization, finite-difference algorithm has been developed for the computation of unsteady, inviscid transonic flows in two and three dimensions. The computer program solves the full-potential equation in generalized coordinates in conservation-law form in order to properly capture shock-wave position and speed. A body-fitted coordinate system is employed for the simple and accurate treatment of boundary conditions on the body surface. The time-accurate algorithm is modified to a conventional ADI relaxation scheme for steady-state computations. Results from two- and three-dimensional steady and two-dimensional unsteady calculations are compared with existing methods.

Bridgeman, J. O.↗

NASA NTRS1987

Time-partitioning simulation models for calculation on parallel computers

A technique allowing time-staggered solution of partial differential equations is presented in this report. Using this technique, called time-partitioning, simulation execution speedup is proportional to the number of processors used because all processors operate simultaneously, with each updating of the solution grid at a different time point. The technique is limited by neither the number of processors available nor by the dimension of the solution grid. Time-partitioning was used to obtain the flow pattern through a cascade of airfoils, modeled by the Euler partial differential equations. An execution speedup factor of 1.77 was achieved using a two processor Cray X-MP/24 computer.

Milner, Edward J.↗

NASA NTRS1987

Analysis of a parallelized nonlinear elliptic boundary value problem solver with application to reacting flows

A parallelized finite difference code based on the Newton method for systems of nonlinear elliptic boundary value problems in two dimensions is analyzed in terms of computational complexity and parallel efficiency. An approximate cost function depending on 15 dimensionless parameters is derived for algorithms based on stripwise and boxwise decompositions of the domain and a one-to-one assignment of the strip or box subdomains to processors. The sensitivity of the cost functions to the parameters is explored in regions of parameter space corresponding to model small-order systems with inexpensive function evaluations and also a coupled system of nineteen equations with very expensive function evaluations. The algorithm was implemented on the Intel Hypercube, and some experimental results for the model problems with stripwise decompositions are presented and compared with the theory. In the context of computational combustion problems, multiprocessors of either message-passing or shared-memory type may be employed with stripwise decompositions to realize speedup of O(n), where n is mesh resolution in one direction, for reasonable n.

Keyes, David E.↗

NASA NTRS1987

Plasma-tail activity and the interplanetary medium at Halley's Comet during Armada Week: 6-14 March 1986

The encounters of five spacecraft with Halley's Comet during 6-14 March 1986 offered a unique opportunity to calibrate the solar-wind interaction with cometary plasmas as recorded by remote wide-field and narrow-field/narrowband imaging. Perhaps not generally recognized in the comet community is the additional opportunity offered by the Halley Armada to study the structure of the solar-wind and interplanetary magnetic field (IMF) in three dimensions using five sets of data obtained over similar time intervals and heliocentric distances, but at somewhat different heliolatitudes. In fact, the two problems, i.e., comet physics and the structure of the interplanetary medium, are coupled if one wants to understand what conditions pertained at the comet between the encounters. This relationship is discussed.

Niedner, Malcolm B., Jr.↗

NASA NTRS1987

Time-partitioning simulation models for calculation of parallel computers

Milner, Edward J.↗

NASA NTRS1989

Acoustic controlled rotation and orientation

Acoustic energy is applied to a pair of locations spaced about a chamber, to control rotation of an object levitated in the chamber. Two acoustic transducers applying energy of a single acoustic mode, one at each location, can (one or both) serve to levitate the object in three dimensions as well as control its rotation. Slow rotation is achieved by initially establishing a large phase difference and/or pressure ratio of the acoustic waves, which is sufficient to turn the object by more than 45 deg, which is immediately followed by reducing the phase difference and/or pressure ratio to maintain slow rotation. A small phase difference and/or pressure ratio enables control of the angular orientation of the object without rotating it. The sphericity of an object can be measured by its response to the acoustic energy.

Barmatz, Martin B.↗

NASA NTRS1989

Acoustical effects of a large ridge on low-frequency sound propagation in stationary and moving atmospheres

The effects of a ridge on a low-frequency acoustic propagation in quiescent and windy atmospheres are investigated using a parabolic approximation. A logarithmic wind-speed profile, commonly employed to model atmospheric wind currents, is modified and used to model two-dimensional atmospheric flow over a triangularly-shaped hill. The parabolic equation is solved using an implicit finite-difference algorithm. Several examples are examined to determine the combined effects of source-ridge distance, ridge dimensions, wind-speed profile, and CW source frequency on the received acoustic field.

Robertson, J. S.↗

NASA NTRS1989

Extension to Eulers's theorem to n-dimensional spaces

Euler's theorem states that any sequence of finite rotations of a rigid body can be described as a single rotation of the body about a fixed axis in three-dimensional Euclidean space. The usual statement of the theorem in the literature cannot be extended to Euclidean spaces of other dimensions. Equivalent formulations of the theorem are given in this paper and proven in a way which does not limit them to the three-dimensional Euclidean space. Thus, the equivalent theorems hold in other dimensions. The proof of one formulation presents an algorithm which shows how to compute an angular-difference matrix that represents a single rotation which is equivalent to the sequence of rotations that have generated the final n-D orientation. This algorithm results also in a constant angular-velocity which, when applied to the initial orientation, yields eventually the final orientation regardless of what angular velocity generated the latter. Finally, the extension of the theorem is demonstrated in a four-dimensional numerical example.

Bar-Itzhack, Itzhack Y.↗

NASA NTRS1989

Extension of Euler's theorem to n-dimensional spaces

Euler's theorem states that any sequence of finite rotations of a rigid body can be described as a single rotation of the body about a fixed axis in three-dimensional Euclidean space. The usual statement of the theorem in the literature cannot be extended to Euclidean spaces of other dimensions. Equivalent formulations of the theorem are given and proved in a way which does not limit them to the three-dimensional Euclidean space. Thus, the equivalent theorems hold in other dimensions. The proof of one formulation presents an algorithm which shows how to compute an angular-difference matrix that represents a single rotation which is equivalent to the sequence of rotations that have generated the final n-D orientation. This algorithm results also in a constant angular velocity which, when applied to the initial orientation, eventually yields the final orientation regardless of what angular velocity generated the latter. The extension of the theorem is demonstrated in a four-dimensional numerical example.

Bar-Itzhack, Itzhack Y.↗

NASA NTRS1990

Experimental determination of satellite bolted joints thermal resistance

The thermal resistance was experimentally determined of the bolted joints of the first Brazilian satellite (SCD 01). These joints, used to connect the satellite structural panels, are reproduced in an experimental apparatus, keeping, as much as possible, the actual dimensions and materials. A controlled amount of heat is forced to pass through the joint and the difference of temperature between the panels is measured. The tests are conducted in a vacuum chamber with liquid nitrogen cooled walls, that simulates the space environment. Experimental procedures are used to avoid much heat losses, which are carefully calculated. Important observations about the behavior of the joint thermal resistance with the variation of the mean temperature are made.

Mantelli, Marcia Barbosa Henriques↗

NASA NTRS1994

Role of small ice crystals in radiative properties of cirrus: A case study, FIRE II, November 22, 1991

Aircraft observations of cirrus cloud were made near Coffeyville, Kansas, during November 1991 as part of the First ISCCP Regional Experiment II (FIRE II) project. Cloud ice particle spectra measurements were made using both a particle measuring system (PMS) 2DC probe and an ice particle replicator. Particles larger than 200 micrometers were column rosettes. The replicator shows the presence of large numbers of ice crystals smaller than 66 micrometers (two PMS size bins) that are not recorded by the PMS 2DC probe. Calculations based on the replicator data of the geometrical blocked area and absorption cross section of the cloud per unit volume show that small particles can contribute significantly to and sometimes dominate both the solar extinction and the infrared emission. Intercomparison is made of the ice particle size, area, and mass distributions determined by these different instruments. Power law relationships for area occluded by a crystal as a function of crystal maximum dimension were computed from the PMS 2DC data. The wavelength-dependent infrared absorption cross section per volume was computed using a simple model based on anomalous diffraction and area and mass dimensional relationships for the ice crystals.

Arnott, W. Patrick↗

NASA NTRS1996

Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation

We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.

Cai, Xiao-Chuan↗