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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

Ionic liquids have many intriguing properties and widespread applications such as separations and energy storage. However, ionic liquids are complex fluids and predicting their behavior is difficult, particularly in confined environments. We introduce fast and computationally efficient machine learning (ML) models that can predict diffusion coefficients and ionic conductivity of bulk and nanoconfined ionic liquids over a wide temperature range (350–500 K). The ML models are trained on molecular dynamics simulation data for 29 unique ionic liquids as bulk fluids and confined in graphite slit pores. This model is based on simple physical descriptors of the cations and anions such as molecular weight and surface area. Here, we also demonstrate that accurate results can be obtained using only descriptors derived from SMILES (simplified molecular-input line-entry system) codes for the ions with minimal computational effort. This offers a fast and efficient method for estimating diffusion and conductivity of nanoconfined ionic liquids at various temperatures without the need for expensive molecular dynamics simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

A simple method for floating graphene oxide films facilitates nanoscale investigations of ion and water adsorption

Graphene oxide (GO) is a promising material for separations. Nanoscale GO thin films at the air/water interface are excellent experimental models to understand molecular-scale interactions of ions and water with GO. However, the characteristics of GO, such as functional groups and flake size, also affect the thin film properties making it difficult to make systematic studies with GO thin films. This paper reports a simple, reliable, and quick method of preparing ultra-thin GO films, irrespective of their origin, and demonstrates the new opportunities possible with the utilization of this method. The total amount of GO used to form the thin film is significantly less compared to previous examples in the literature, minimizing the dissolved GO in the subphase. X-ray reflectivity (XR) studies show that the majority of the GO film has 1.5 nm thickness over a macroscopic area (~100 cm 2 ) with very small roughness. Sum frequency generation (SFG) spectroscopy measurements show that H 2 O and D 2 O interact differently with GO films, a property that was not observed before. SFG data show that functional groups vary significantly between different commercially available GO samples. The differences are also characterized with XR at high resolution. X-ray fluorescence near total reflection (XFNTR) measurements show that these differences strongly affect ion adsorption and interfacial water behavior near GO, which are vital properties in separation applications. The results pave the way for future studies to elucidate the complex separation mechanisms with GO.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A simple and practical wax-encapsulation method for air-sensitive XAS samples

To facilitate X-ray absorption spectroscopy (XAS) measurements of air-sensitive samples, we present a simple method in which materials are encased in common paraffin wax to protect them from air and moisture. We demonstrate the efficacy of this approach using a highly reducing, air- and moisture-sensitive uranium(III) complex, the tris(amide) U[N(SiMe 3 ) 2 ] 3 (1). When finely dispersed in a boron nitride matrix and subsequently encased in inert paraffin wax, samples of 1 remain stable with no visible or spectroscopic degradation after several days under ambient conditions. The viability of this method for XAS measurements was further evaluated across a series of uranium compounds, ranging from uranyl species to highly air- and moisture-sensitive molecular complexes, at the uranium L 3 -edge. Edge energy determinations were highly reproducible (±0.1 eV between replicates) and, where available, showed excellent agreement with literature values. In conclusion, this low-cost, effective, and versatile method offers a viable solution for XAS studies of air-sensitive compounds and materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simple imaging for the diamond anvil cell: Applications to hard-to-reach places

The employment of high-pressure gases as a pressure-transmitting medium, sample, or reactant for diamond anvil cell experiments is widespread. As a pressure transmitter, high-pressure gases are crucial to forming quasi-hydrostatic compression atmospheres for samples inside the uniaxially driven cell. We describe an optical design for forming high-resolution images of the gasket and sample chamber of the diamond anvil cell under high gas pressures in a gas loading apparatus. Our design is simple, is of low-cost, and may be easily adapted to suit gas loading apparatus of any design, as well as other common hard-to-reach environments in diamond anvil cell experiments, i.e., those with large stand-off distances, such as cryostats.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Simple non-galvanic flip-chip integration method for hybrid quantum systems

A challenge faced by experimenters exploring hybrid quantum systems is how to integrate and interconnect different materials and different substrates in a quantum-coherent fashion. Here, we present a simple and inexpensive flip-chip bonding process, suitable for integrating hybrid quantum devices on chips from different substrates. The process only requires equipment and materials used routinely for contact photolithography, and it is possible to undo the bonding and reuse the chips. The technique requires minimal compressive force, so it is compatible with a wide range of different substrates. Unlike indium-based bonding, this process does not establish a galvanic connection between the two chips, but as we show, in some situations this is not necessary. We demonstrate the technique using lithographically patterned quarter-wave coplanar waveguide resonators, fabricated on one chip, and couple these inductively to a transmission line patterned lithographically on a separate chip. The two chips have a vertical interchip gap of about 7 μm, and we can repeatedly achieve lateral alignments of better than 2μm. We measure electromagnetic resonances with low-power (similar to ~1 photon) internal quality factors Q i around 5 x 10 5 , comparable to single-chip performances, with as-designed coupling quality factors Q c ranging from 2 x 10 2 to 5 x 10 5 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A simple model for perturbative kinetic particle resonances in tokamaks

Resonances driven by particle distribution gradients are studied in a simple statistical model which does not involve advancing individual particles due to the interaction with the mode. The phase-space structure of resonances and the associated modification of density profiles in tokamaks are due to equilibration between the bounce averaging of particles within the resonance, which tends to locally flatten the distribution, particle collisions, which tend to re-establish the original density gradients, and wave background damping, which extracts energy from the mode. Modes are perturbatively driven while the distribution is irreversibly modified due to diffusion within the resonance, where local properties of the equilibrium and particle distribution are sufficient to determine the time evolution of a mode. As a result, simulations replicate the expected scaling with the collision frequency of mode saturation amplitudes and collisional broadening of the density modification and give reasonable agreement with saturation amplitudes given by full guiding center simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Simple, compact, high-resolution monochromatic x-ray source for characterization of x-ray calorimeter arrays

X-ray calorimeters routinely achieve very high spectral resolution, typically a few eV full width at half maximum (FWHM). Measurements of calorimeter line shapes are usually dominated by the natural linewidth of most laboratory calibration sources. This compounds the data acquisition time necessary to statistically sample the instrumental line broadening and can add systematic uncertainty if the intrinsic line shape of the source is not well known. To address these issues, we have built a simple, compact monochromatic x-ray source using channel cut crystals. A commercial x-ray tube illuminates a pair of channel cut crystals that are aligned in a dispersive configuration to select the Kα1 line of the x-ray tube anode material. The entire device, including the x-ray tube, can be easily hand-carried by one person and may be positioned manually or using a mechanical translation stage. The output monochromatic beam provides a collimated image of the anode spot with magnification of unity in the dispersion direction (typically 100 μm–200 μm for the x-ray tubes used here) and is unfocused in the cross-dispersion direction so that the source image in the detector plane appears as a line. We measured output count rates as high as 10 count/s/pixel for the Hitomi soft x-ray spectrometer, which had 819 μm square pixels. We implemented different monochromator designs for energies of 5.4 keV (one design) and 8.0 keV (two designs), which have effective theoretical FWHM energy resolution of 0.125 eV, 0.197 eV, and 0.086 eV, respectively; these are well-suited for optimal calibration measurements of state-of-the art x-ray calorimeters. We measured an upper limit for the energy resolution of our Cr Kα1 monochromator of 0.7 eV FWHM at 5.4 keV, consistent with the theoretical prediction of 0.125 eV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Self-assembly of a triply periodic continuous mesophase with Fddd symmetry in simple one-component liquids

Triply periodic continuous morphologies (networks) arising as a result of the microphase separation in block copolymer melts have so far never been observed self-assembled in systems of particles with spherically symmetric interaction. Here, we report a molecular dynamics simulation where two simple one-component liquids form upon cooling an equilibrium network with the Fddd space group symmetry. This complexity reduction in the liquid network formation in terms of the particle geometry and the number of components evidences the generic nature of this class of phase transition suggesting opportunities for producing these structures in a variety of new systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A simple model for the entropy of melting of monatomic liquids

We present an analytical model for calculating the entropy at melt of monatomic liquids. The model is motivated by the concept of a rough potential energy surface. It offers a simple, physical explanation for Richard's melting rule and provides a material-dependent correction to Trouton's vaporization rule. Without employing any adjustable parameters, the model agrees closely with experimental entropy of melting values for monatomic liquids. When combined with the phonon theory of liquids, it allows for estimation of entropy over the entire liquid range.

Lilley, Drew↗
DOE OSTI2021

A simple numerical method for evaluating heat dissipation from curved wires with periodic applied heating

In many situations, the dual-purpose heater/thermometer wires used in the three-omega method – one of the most precise and sensitive techniques for measuring the thermal conductivity of thin films and interfaces – must include bends and curves to avoid obstructions on the surface of a sample. Although the three-omega analysis assumes that the heating wire is infinitely long and straight, recent experimental work has demonstrated that in some cases curved-wire geometries can be used without introducing detectable systematic error. We describe a general numerical method that can be used to calculate the temperature of three-omega heating wires with arbitrary wire geometries. Furthermore, this method provides experimentalists with a simple quantitative procedure for calculating how large the systematic error caused by a particular wire asymmetry will be. We show calculations of two useful cases: a straight wire with a single bend of arbitrary angle and a wire that forms a circle. We find that the amplitude of the in-phase temperature oscillations near a wire that forms a circle differs from the prediction using the analytic straight-line source solution by <12%, provided that the thermal penetration depth is less than ten times the radius of curvature of the wire path. The in-phase temperature amplitude 1.5 wire widths away from a 90° bend in a wire is within 11% of the straight-line source prediction for all penetration depths greater than the wire width. Our calculations indicate that the straight-line source solution breaks down significantly when the wire bend angle is less than 45°.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Simple new methods for deducing lifetimes in recoil distance Doppler-shift measurements

In this work, new approaches for lifetime determination using data from recoil distance Doppler-shift experiments are presented based on the fundamental properties of the functions describing the time evolution of the population of excited nuclear states. To some extent, one of them represents a contraction of the well-known Differential decay-curve method (DDCM) by using the most reliable data point [the maximum of the $n_i(t)$ function describing the population of level $\textit{i}$ in time] and a purely numerical procedure avoiding any fitting of decay curves. The combination with the standard DDCM analysis is promising for improving the reliability and the precision of the results for the lifetimes obtained. The novel part of the approach consists of using a chain of equations at the consecutive maxima of the ni(t) functions, which allow us to precisely determine the ratio of the lifetimes of two consecutive levels and, in the case where one of these lifetimes is known, to determine the unknown one. In addition, a simple integral derivation of the lifetime is presented involving the peak areas measured at different distances, and an application of the first moments (expectation values and centroids in time) of the $n_i(t)$ functions for determining lifetimes is also demonstrated to be useful.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A simple approach for characterizing the spatially varying sensitivity of microchannel plate detectors

Herein we present a simple approach to characterize the spatial variation of the gain in microchannel plate (MCP) coupled to phosphor detectors using single electron or photon hits. The technique is easy to implement and general enough to be extended to other kinds of detectors. We demonstrate the efficacy of the approach on both laboratory and Monte Carlo generated datasets. Furthermore, we use the approach to measure the variation in gain over time as the MCP is exposed to an increasing number of electrons.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

A simple wire-coil resistive heater for high temperature radial x-ray diffraction in a diamond anvil cell

Diamond anvil cells are commonly used at synchrotron x-ray diffraction beamlines to study structural and thermoelastic properties of materials at high pressures. In a radial geometry, where the x-ray probe is oriented perpendicular to the axis of force, the deformation and strength of materials can be measured in situ. Because the anelastic and failure properties of materials depend strongly on temperature, many applications would benefit from the ability to measure high pressure radial diffraction in elevated and accurately controlled thermal environments. Previous work to introduce high temperature to radial diamond anvil cells has been largely limited to laser heating, with relatively scant efforts to resistively heat the sample. Here, we report a relatively straightforward adaptation of a simple wire coil heater, with in situ high-temperature radial diffraction performed on tungsten carbide up to 573 K at beamline 12.2.2 of the Advanced Light Source. In conclusion, the results demonstrate that the differential stress supported by WC decreases with increasing temperature: the differential stress on the basal (001) and pyramidal (101) planes decreased 6.6% and 5.5%, respectively, while the (100) plane only saw a 2.7% decrease, in agreement with previous studies.

Diamond anvil cells↗
DOE OSTI2018

A simple developmental model recapitulates complex insect wing venation patterns

Insect wings are typically supported by thickened struts called veins. These veins form diverse geometric patterns across insects. For many insect species, even the left and right wings from the same individual have veins with unique topological arrangements, and little is known about how these patterns form. We present a large-scale quantitative study of the fingerprint-like “secondary veins.” We compile a dataset of wings from 232 species and 17 families from the order Odonata (dragonflies and damselflies), a group with particularly elaborate vein patterns. We characterize the geometric arrangements of veins and develop a simple model of secondary vein patterning. We show that our model is capable of recapitulating the vein geometries of species from other, distantly related winged insect clades.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A simple variant selection in stress-driven martensitic transformation

Significance Variant selection plays an important role during martensitic transformations in both metals and oxides. Due to its great effects on the crystallographic texture, it has received a great deal of attention in fields of physics, material science, and even Earth science. Previously, most studies focused on transitions in metals induced by temperature. Here, we investigate more complex oxides structures during the pressure/stress-driven martensitic transformation and find a very simple variant selection in cubic/orthorhombic Mn 2 O 3 . The high-pressure orthorhombic phase inherits texture from the low-pressure cubic phase. Only one of the six cubic {110} planes becomes the orthorhombic (100) plane: the one perpendicular to the compression direction. This will become a reference to demonstrate the variant selection behavior under high pressure.

42 ENGINEERING↗
DOE OSTI2020

Tuning the quantumness of simple Bose systems: A universal phase diagram

We present a comprehensive theoretical study of the phase diagram of a system of many Bose particles interacting with a two-body central potential of the so-called Lennard-Jones form. First-principles path-integral computations are carried out, providing essentially exact numerical results on the thermodynamic properties. The theoretical model used here provides a realistic and remarkably general framework for describing simple Bose systems ranging from crystals to normal fluids to superfluids and gases. The interplay between particle interactions on the one hand and quantum indistinguishability and delocalization on the other hand is characterized by a single quantumness parameter, which can be tuned to engineer and explore different regimes. Taking advantage of the rare combination of the versatility of the many-body Hamiltonian and the possibility for exact computations, we systematically investigate the phases of the systems as a function of pressure (P) and temperature (T), as well as the quantumness parameter. Here, we show how the topology of the phase diagram evolves from the known case of 4 He, as the system is made more (and less) quantum, and compare our predictions with available results from mean-field theory. Possible realization and observation of the phases and physical regimes predicted here are discussed in various experimental systems, including hypothetical muonic matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quality quandaries: Experiencing the practice of statistics with simple experiments

This article illustrates the practice of statistics through simple experiments. In running ex- periments that involve blowing bubbles, collecting rain, and spinning propellers, issues arise that in the practice of statistics require being carefully addressed to correctly apply statisti- cal methods. Addressing these issues involves developing statistical models, simulation, and optimization. Sometimes the solutions require research, i.e., applied research.

42 ENGINEERING↗
DOE OSTI2023

A simple data-driven level finding method of many-electron atoms and heavy nuclei based on statistical outlier detection

Here, we report a simple and pure data-driven method to find new energy levels of quantum many-body systems only from observed line wavelengths. In our method, all the possible combinations are computed from known energy levels and wavelengths of unidentified lines. As each excited state exhibits many transition lines to different lower levels, the true levels should be reconstructed coincidentally from many level-line combinations, while the wrong combinations distribute randomly. Such a coincidence can be easily detected statistically. We demonstrate this statistical method by finding new levels for various atomic and nuclear systems from unidentified line lists available online.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗