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At least 487 records · Page 27

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DOE OSTI2024

RASPA3

RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.

Dubbeldam, David↗

DOE OSTI2018

Effects of near-field electromagnetic coupling in dimers of nanoparticles with a silver core and a J-aggregate dye shell

We report a theoretical study of the plasmon-exciton coupling effect on the absorption spectra of pairs of closely spaced double-layer hybrid nanoparticles consisting of a metallic core and a J-aggregate dye shell. The effect of frequency conversion of plasmonic lines due to the near-field interaction between plasmons and Frenkel excitons of the organic shell is demonstrated. The effect leads to the appearance of additional spectral lines in the long-wavelength part of the spectrum of the system of hybrid particles. The shapes and the relative intensities of the additional lines exactly reproduce the specific features of the original spectrum of plasmonic absorption bands in uncoated metallic nanoparticles. The discovered phenomenon can be used to design new types of high-sensitivity nanosensors, based on plasmon-exciton effects and principles of near-field optics. (nanophotonics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Tomography of longitudinal phase space linearization for the generation of attosecond electron bunches

The generation of electron bunches on the attosecond timescale is important for a multitude of accelerator-based applications. Here, we report on a tomographic measurement of the (pre)linearized longitudinal phase space of a low charge 3 MeV electron bunch generated with the 1.6 cell Pegasus photoinjector for the generation of attosecond bunches. The nonlinear correlations in the longitudinal phase space induced by space charge at the photocathode, radiofrequency field curvature of the gun, and vacuum dispersion are compensated using a compact X-band linearizer. Then, the initial and compensated phase of the picosecond electron bunch is precisely reconstructed by neural network assisted tomographic reconstruction from momentum spectra at varying buncher linac phase. Finally, we combine the measured phase space shape with particle tracking simulations to show that electron bunches as short as 941 as develop downstream the beamline.

Beam control↗

DOE OSTI2019

Electrostatically controlled surface boundary conditions in nematic liquid crystals and colloids

Differing from isotropic fluids, liquid crystals exhibit highly anisotropic interactions with surfaces, which define boundary conditions for the alignment of constituent rod-like molecules at interfaces with colloidal inclusions and confining substrates. We show that surface alignment of the nematic molecules can be controlled by harnessing the competing aligning effects of surface functionalization and electric field arising from surface charging and bulk counterions. The control of ionic content in the bulk and at surfaces allows for tuning orientations of shape-anisotropic particles like platelets within an aligned nematic host and for changing the orientation of director relative to confining substrates. The ensuing anisotropic elastic and electrostatic interactions enable colloidal crystals with reconfigurable symmetries and orientations of inclusions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Characterization of Preliminary Powder Production and Consolidation for Advanced LEU Fuel Concepts

A set of novel uranium-based alloys has been proposed for use in advanced LEU fuel systems that utilize powder metallurgical methods for fabrication of the fuel forms. This study seeks to evaluate the effectiveness of current fabrication methods to produce powder of each of the candidate alloys and consolidate composite systems. Powder samples were produced via atomization and analyzed for particle size, shape, and microstructure utilizing sieving methods and scanning electron microscopy (SEM). Preliminary pellet consolidation tests were conducted with the atomized powder using a press and sinter method. The resulting pellets were analyzed via SEM to evaluate the morphology of the composite system. These preliminary tests demonstrate the ability to produce powder but did not yield the desired quality of powder and impacted the ability to fabricate a fully dense pellet. A refined process is under development to produce a higher yield of small (<250 µm) spherical powder.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Small-Angle Scattering as a Structural Probe for Nucleic Acid Nanoparticles (NANPs) in a Dynamic Solution Environment

Nucleic acid-based technologies are an emerging research focus area for pharmacological and biological studies because they are biocompatible and can be designed to produce a variety of scaffolds at the nanometer scale. The use of nucleic acids (ribonucleic acid (RNA) and/or deoxyribonucleic acid (DNA)) as building materials in programming the assemblies and their further functionalization has recently established a new exciting field of RNA and DNA nanotechnology, which have both already produced a variety of different functional nanostructures and nanodevices. It is evident that the resultant architectures require detailed structural and functional characterization and that a variety of technical approaches must be employed to promote the development of the emerging fields. Small-angle X-ray and neutron scattering (SAS) are structural characterization techniques that are well placed to determine the conformation of nucleic acid nanoparticles (NANPs) under varying solution conditions, thus allowing for the optimization of their design. SAS experiments provide information on the overall shapes and particle dimensions of macromolecules and are ideal for following conformational changes of the molecular ensemble as it behaves in solution. In addition, the inherent differences in the neutron scattering of nucleic acids, lipids, and proteins, as well as the different neutron scattering properties of the isotopes of hydrogen, combined with the ability to uniformly label biological macromolecules with deuterium, allow one to characterize the conformations and relative dispositions of the individual components within an assembly of biomolecules. This article will review the application of SAS methods and provide a summary of their successful utilization in the emerging field of NANP technology to date, as well as share our vision on its use in complementing a broad suite of structural characterization tools with some simulated results that have never been shared before.

Materials Science↗

DOE OSTI2023

Direct Ink-Write Printing of Ceramic Clay with an Embedded Wireless Temperature and Relative Humidity Sensor

This research presents a simple method to additively manufacture Cone 5 porcelain clay ceramics by using the direct ink-write (DIW) printing technique. DIW has allowed the application of extruding highly viscous ceramic materials with relatively high-quality and good mechanical properties, which additionally allows a freedom of design and the capability of manufacturing complex geometrical shapes. Clay particles were mixed with deionized (DI) water at different ratios, where the most suitable composition for 3D printing was observed at a 1:5 w/c ratio (16.2 wt.%. of DI water). Differential geometrical designs were printed to demonstrate the printing capabilities of the paste. In addition, a clay structure was fabricated with an embedded wireless temperature and relative humidity (RH) sensor during the 3D printing process. The embedded sensor read up to 65% RH and temperatures of up to 85 °F from a maximum distance of 141.7 m. The structural integrity of the selected 3D printed geometries was confirmed through the compressive strength of fired and non-fired clay samples, with strengths of 70 MPa and 90 MPa, respectively. This research demonstrates the feasibility of using the DIW printing of porcelain clay with embedded sensors, with fully functional temperature- and humidity-sensing capabilities.

42 ENGINEERING↗

DOE OSTI2024

VISSS Raw data from SAIL at Gothic from November 2022 to June 2023

A Video in situ Snowfall Sensor (VISSS) records shadow images of precipitating hydrometeors from two perspective at a 90 degree angle with a frequency of 140 Hz. From this, hydrometeor properties such as particle size, shape, complexity, degree of riming, and fall velocity can be derived. The VISSS was set up next to the ARM mobile facility during the SAIL project located in the East River Watershed near Crested Butte, Colorado from November 2022 to June 2023. The deployment was funded by the CORSIPP project (Characterization of orography-influenced riming and secondary ice production and their effects on precipitation rates using radar polarimetry and Doppler spectra) funded by the German Research Foundation (DFG). More information about the VISSS can be found in Maahn et al. 2023 ( https://dx.doi.org/10.5194/egusphere-2023-655 )

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1967

Versatile analog pulse height computer performs real-time arithmetic operations

Multipurpose analog pulse height computer performs real-time arithmetic operations on relatively fast pulses. This computer can be used for identification of charged particles, pulse shape discrimination, division of signals from position sensitive detectors, and other on-line data reduction techniques.

Brenner, R.↗

NASA NTRS1971

Bonding of reinforced Teflon to metals

Reinforced FEP Teflon composite material is bonded to a metal substrate by applying a thin layer of copper on the metal surface and disposing irregularly shaped copper particles on the coated surface. The reinforced Teflon is then assembled in contact with the particles, and the assembly is heated under pressure at an elevated temperature below the melting point of the Teflon. A diffusion bond stronger than the reinforced Teflon component is produced, thus enabling the fabrication of self-lubricating bodies with relatively high strength.

Laiacona, F. P.↗

NASA NTRS1971

FEP encapsulated N/P silicon solar cells after simulated micrometeoroid exposure.

The effects of simulated micrometeoroid exposure on the performance of N/P silicon solar cells encapsulated for their protection in fluorinated ethylene propylene were determined in a shock tube. It was found that the short-circuit current decreased after exposure to the simulated micrometeoroid particles. The shape of the curve remained the same and was simply translated downward with a concomitant drop in open-circuit voltage.

Mirtich, M. J.↗

NASA NTRS1973

Evolution of lunar soil grain-size and shape parameters

Substrates at the Apollo 15 and 16 sites were analyzed and showed essentially the same graphic mean, graphic standard deviation, and graphic skewness. The graphic kurtosis of Apollo 16 soils is slightly smaller than that of Apollo 15. In Apollo 15 soil samples, grain size and graphic standard deviation increase with depth, while the trend is reversed in Apollo 16 soil samples. Lower sphericity values for Apollo 15 samples coincide with concentrations of highly irregularly shaped glass particles. Two-dimensional sphericity of Apollo 15 samples is contoured as a function of particle size and depth below lunar surface. The results are consistent with an overall model for soil development in which samples closer to the surface are more mature in response to more prolonged reworking of meteorite impact.

Lindsay, J. F.↗

NASA NTRS1977

Silicon vidicon imaging of Jupiter - 4100- to 8300-A absolute reflectivities and limb darkening of spatially resolved regions

Jupiter was observed in six continuum wavelength channels in the region 4100-8300 A, using a silicon vidicon imaging photometer. Spectral reflectivities and high spatial resolution limb-darkening curves for several belts and zones have been extracted from the data. Simple model fits to the data yield information regarding spectral and spatial variations in single-scattering albedos and shape of particle single-scattering phase functions. Belts appear to be more backscattering than zones, particularly in the blue. The data are in moderate agreement with limb-darkening predicted by models derived from the center-to-limb variation in equivalent width of the H2 4-0 S(1) quadrupole line (Cochran, 1976) in the South Tropical Zone, but strongly disagree with the results of such models for the North Equatorial Belt.

Diner, D. J.↗

NASA NTRS1979

Light scattering properties of spheroidal particles

In the present paper, the light scattering characteristics of spheroidal particles are evaluated within the framework of a scattering theory developed for a homogeneous isotropic spheroid. This approach is shown to be well suited for computing the scattering quantities of spheroidal particles of fairly large sizes (up to a size parameter of 30). The effects of particle size, shape, index of refraction, and orientation on the scattering efficiency factors and the scattering intensity functions are studied and interpreted physically. It is shown that, in the case of oblique incidence, the scattering properties of a long slender prolate spheroid resemble those of an infinitely long circular cylinder.

Asano, S.↗

NASA NTRS1982

Multiple scattering of electromagnetic waves by rain

As the operating frequencies of communications systems move higher into the millimeter wave region, the effects of multiple scattering in precipitation media become more significant. In this paper, general formulations are presented for single, first-order multiple, and complete multiple scattering. Included specifically are distributions of particle size, shape, and orientation angle, as well as variation in the medium density along the direction of wave propagation. Calculations are performed for rain. It is shown that the effects of higher-order scattering are not noticeable in either attenuation or channel isolation on a dual-polarized system until frequencies of about 30 GHz are reached. The complete multiple-scattering formulation presented gives accurate results at high millimeter wave frequencies as well as including realistic medium parameter distributions. Furthermore, it is numerically efficient.

Tsolakis, A.↗

NASA NTRS1984

Recent trends in particle size analysis techniques

Recent advances and developments in the particle-sizing technologies are briefly reviewed in accordance with three operating principles including particle size and shape descriptions. Significant trends of the particle size analysing equipment recently developed show that compact electronic circuitry and rapid data processing systems were mainly adopted in the instrument design. Some newly developed techniques characterizing the particulate system were also introduced.

Kang, S. H.↗

NASA NTRS1986

Adiabatic theory in regions of strong field gradients

The theory for the generalized first invariant for adiabatic motion of charged particles in regions where there are large gradients in magnetic or electric fields is developed. The general condition for an invariant to exist in such regions is that the potential well in which the particle oscillates change its shape slowly as the particle drifts. It is shown how the Kruskal (1962) procedure can be applied to obtain expressions for the invariant and for drift velocities that are asymptotic in a smallness parameter epsilon. The procedure is illustrated by obtaining the invariant and drift velocities for particles traversing a perpendicular shock, and the generalized invariant is compared with the magnetic moment, and the drift orbits with the actual orbits, for a particular case. In contrast to the magnetic moment, the generalized first invariant is better for large gyroradii (large kinetic energies) than for small gyroradii. Expressions for the invariant when an electrostatic potential jump is imposed across the perpendicular shock, and when the particle traverses a rotational shear layer with a small normal component of the magnetic field are given.

Whipple, E. C.↗

NASA NTRS1996

Microstructural Preparation and Examination of Polymer-Matrix Composites

Adapting procedures widely used in the metallographic characterization of metals and alloys, the microstructural preparation and examination of three polymer-matrix composites (PMC's) is described. The materials investigated contained either hollow ceramic filler particles or woven, continuous carbon/graphite fibers. Since the two particulate composites were considered to be isotropic, only one sample orientation was prepared. For the fiber composite, both longitudinal and planar orientations were studied. Once prepared, the samples were examined using reflected light microscopy. A number of microstructural features were evaluated qualitatively, including porosity and cracks, filler-matrix interfacial bonding, filler particle characteristics (shape, size, size distribution, and loading variation) and fiber characteristics (orientation, packing variation, and discontinuities).

Elban, Wayne L.↗