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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Isotropic–nematic phase transition in the Lebwohl–Lasher model from density of states simulations

Density of states Monte Carlo simulations have been performed to study the isotropic–nematic (IN) transition of the Lebwohl–Lasher model for liquid crystals. The IN transition temperature was calculated as a function of system size using expanded ensemble density of states simulations with histogram reweighting. The IN temperature for infinite system size was obtained by extrapolation of three independent measures. Finally, a subsequent analysis of the kinetics in the model showed that the transition occurs via spinodal decomposition through aggregation of clusters of liquid crystal molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Quantitative evaluation of hidden defects in cast iron components using ultrasound activated lock-in vibrothermography

This paper reports one of the first experimental results on the application of ultrasound activated lock-in vibrothermography for quantitative assessment of buried flaws in complex cast parts. The use of amplitude modulated ultrasonic heat generation allowed selective response of defective areas within the part, as the defect itself is turned into a local thermal wave emitter. Quantitative evaluation of hidden damages was accomplished by estimating independently both the area and the depth extension of the buried flaws, while x-ray 3D computed tomography was used as reference for sizing accuracy assessment. To retrieve flaw's area, a simple yet effective histogram-based phase image segmentation algorithm with automatic pixels classification has been developed. A clear correlation was found between the thermal (phase) signature measured by the infrared camera on the target surface and the actual mean cross-section area of the flaw. Due to the very fast cycle time (<30 s/part), the method could potentially be applied for 100% quality control of casting components.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

Dosimetric comparison of volumetric modulated Arc therapy, step-and-shoot, and sliding window IMRT for prostate cancer

This study aims to evaluate treatment plans generated by Step-and-Shoot (SS), Sliding Window (SW) and Volumetric Modulated Arc Therapy (VMAT) in order to assess the differences in dose volume histograms of planning target volume (PTV) and organs at risk (OAR), conformity indices, radiobiological evaluations, and plan quality for prostate cancer cases. Six prostate cancer patients treated in our center were selected for this retrospective study. Treatment plans were generated with Eclipse version 8.9 using 10 MV photon beams. For VMAT, Varian Rapid Arc with 1 or 2 arcs, and for SS and SW IMRT, 7-9 fields were used. Each plan had three PTVs with prescription doses of 81, 59.4, and 45 Gy to prostate, to prostate and lymph nodes, and to pelvis, respectively. Doses to PTV and OAR and the conformal indices (COIN) were compared among three techniques. The equivalent uniform dose (EUD), tumor control probability (TCP) and normal tissue complication probability (NTCP) were calculated and compared. The mean doses to the PTV prostate on average were 83 Gy and the percent differences of mean dose among all techniques were below 0.28. For bladder and rectum, the percent differences of mean dose among all techniques were below 2.2. The COIN did not favour any particular delivery method over the other. The TCP was higher with SS and SW for four patients and higher with VMAT for two patients. The NTCP for the rectum was the lowest with VMAT in five out of the six patients. The results show similar target coverage in general.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2013

Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid

The solid-liquid coexistence of a Lennard-Jones fluid confined in slit pores of variable pore size, H, is studied using molecular dynamics simulations. Three-stage pseudo-supercritical transformation path of Grochola [J. Chem. Phys. 120(5), 2122 (2004)] and multiple histogram reweighting are employed for the confined system, for various pore sizes ranging from 20 to 5 molecular diameters, to compute the solid-liquid coexistence. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid-liquid phases under confinement via one or more intermediate states without any first order phase transition among them. Thermodynamic melting temperature is found to oscillate with wall separation, which is in agreement with the behavior seen for kinetic melting temperature evaluated in an earlier study. However, thermodynamic melting temperature for almost all wall separations is higher than the bulk case, which is contrary to the behavior seen for the kinetic melting temperature. The oscillation founds to decay at around H = 12, and beyond that pore size dependency of the shift in melting point is well represented by the Gibbs-Thompson equation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Quantum effects and anharmonicity in the H{sub 2}-Li{sup +}-benzene complex: A model for hydrogen storage materials

Quantum and anharmonic effects are investigated in H{sub 2}-Li{sup +}-benzene, a model for hydrogen adsorption in metal-organic frameworks and carbon-based materials. Three- and 8-dimensional quantum diffusion Monte Carlo (QDMC) and rigid-body diffusion Monte Carlo (RBDMC) simulations are performed on potential energy surfaces interpolated from electronic structure calculations at the M05-2X/6-31+G(d,p) and M05-2X/6-311+G(2df,p) levels of theory using a three-dimensional spline or a modified Shepard interpolation. These calculations investigate the intermolecular interactions in this system, with three- and 8-dimensional 0 K H{sub 2} binding enthalpy estimates, ΔH{sub bind} (0 K), being 16.5 kJ mol{sup −1} and 12.4 kJ mol{sup −1}, respectively: 0.1 and 0.6 kJ mol{sup −1} higher than harmonic values. Zero-point energy effects are 35% of the value of ΔH{sub bind} (0 K) at M05-2X/6-311+G(2df,p) and cannot be neglected; uncorrected electronic binding energies overestimate ΔH{sub bind} (0 K) by at least 6 kJ mol{sup −1}. Harmonic intermolecular binding enthalpies can be corrected by treating the H{sub 2} “helicopter” and “ferris wheel” rotations as free and hindered rotations, respectively. These simple corrections yield results within 2% of the 8-dimensional anharmonic calculations. Nuclear ground state probability density histograms obtained from the QDMC and RBDMC simulations indicate the H{sub 2} molecule is delocalized above the Li{sup +}-benzene system at 0 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Computational analysis of kidney scintigrams

The scintigraphic investigation of normal and pathological kidneys was carried out using specialized gamma-camera device from nuclear medicine hospital department. Technetium 90m isotope with gamma radiation emission, coupled with vector molecules for kidney tissues was introduced into the subject body, its dynamics being recorded as data source for kidney clearance capacity. Two representative data series were investigated, corresponding to healthy and pathological organs respectively. The semi-quantitative tests applied for the comparison of the two distinct medical situations were: the shape of probability distribution histogram, the power spectrum, the auto-correlation function and the Lyapunov exponent. While power spectrum led to similar results in both cases, significant differences were revealed by means of distribution probability, Lyapunov exponent and correlation time, recommending these numerical tests as possible complementary tools in clinical diagnosis.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Random telegraph signals by alkanethiol-protected Au nanoparticles in chemically assembled single-electron transistors

We have studied random telegraph signals (RTSs) in a chemically assembled single-electron transistor (SET) at temperatures as low as 300 mK. The RTSs in the chemically assembled SET were investigated by measuring the source–drain current, using a histogram of the RTS dwell time, and calculating the power spectrum density of the drain current–time characteristics. It was found that the dwell time of the RTS was dependent on the drain voltage of the SET, but was independent of the gate voltage. Considering the spatial structure of the chemically assembled SET, the origin of the RTS is attributed to the trapped charges on an alkanethiol-protected Au nanoparticle positioned near the SET. These results are important as they will help to realize stable chemically assembled SETs in practical applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Phosphorus doping of Si nanocrystals embedded in silicon oxynitride determined by atom probe tomography

Silicon nanocrystals (SiNCs) embedded in a silicon oxide matrix were studied by 3D atom probe tomography (APT). The distribution of the SiNC diameter was found to have a mean value of 3.7 ± 0.8 nm. The elemental composition of these particles was determined by employing two different approaches: (i) The proximity histogram method and (ii) a cluster identification algorithm based on maximum-atom separations. Both approaches give very similar values in terms of the amount of P, O, and Si within the SiNCs: the mean atomic concentrations are c{sub P} = 0.77% ± 0.4%, c{sub O} = 12.3% ± 2.1%, and c{sub Si} = 85.3% ± 2.1%. A detailed cluster analysis implies that, on average, a 4.5-nm SiNC would contain around 30 P atoms, whereas a 2.0-nm SiNC would contain only around 3 P atoms. Radial concentration profiles obtained for these SiNCs indicate that the P content is inhomogeneous and possibly enhanced at the boundary as compared to the interior of the NCs. About 20% of the P atoms are found to be incorporated into the SiNCs, whereas roughly 30% are trapped within the interfacial layer (with a thickness of ∼ 0.8 nm); the remainder resides in the surrounding matrix. Cluster-size dependent P concentrations support the view of self-purification in the Si nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spatial organization and correlation properties quantify structural changes on mesoscale of parenchymatous plant tissue

The study of plant tissue parenchyma's intercellular air spaces contributes to the understanding of anatomy and physiology. This is challenging due to difficulty in making direct measurements of the pore space and the complex mosaic of parenchymatous tissue. The architectural complexity of pore space has shown that single geometrical measurements are not sufficient for characterization. The inhomogeneity of distribution depends not only on the percentage content of phase, but also on how the phase fills the space. The lacunarity morphometric, as multiscale measure, provides information about the distribution of gaps that correspond to degree of spatial organization in parenchyma. Additionally, modern theories have suggested strategies, where the focus has shifted from the study of averages and histograms to the study of patterns in data fluctuations. Detrended fluctuation analysis provides information on the correlation properties of the parenchyma at different spatial scales. The aim is to quantify (with the aid of the aforementioned metrics), the mesostructural changes—that occur from one cycle of freezing and thawing—in the void phase of pome fruit parenchymatous tissue, acquired with X-ray microcomputed tomography. Complex systems methods provide numerical indices and detailed insights regarding the freezing-induced modifications upon the arrangement of cells and voids. These structural changes have the potential to lead to physiological disorders. The work can further stimulate interest for the analysis of internal plant tissue structures coupled with other physico-chemical processes or phenomena.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Development of multichannel analyzer using sound card ADC for nuclear spectroscopy system

This paper describes the development of Multi-Channel Analyzer (MCA) using sound card analogue to digital converter (ADC) for nuclear spectroscopy system. The system was divided into a hardware module and a software module. Hardware module consist of detector NaI (Tl) 2” by 2”, Pulse Shaping Amplifier (PSA) and a build in ADC chip from readily available in any computers’ sound system. The software module is divided into two parts which are a pre-processing of raw digital input and the development of the MCA software. Band-pass filter and baseline stabilization and correction were implemented for the pre-processing. For the MCA development, the pulse height analysis method was used to process the signal before displaying it using histogram technique. The development and tested result for using the sound card as an MCA are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Surface forces: Surface roughness in theory and experiment

A method of incorporating surface roughness into theoretical calculations of surface forces is presented. The model contains two chief elements. First, surface roughness is represented as a probability distribution of surface heights around an average surface height. A roughness-averaged force is determined by taking an average of the classic flat-surface force, weighing all possible separation distances against the probability distributions of surface heights. Second the model adds a repulsive contact force due to the elastic contact of asperities. We derive a simple analytic expression for the contact force. The general impact of roughness is to amplify the long range behaviour of noncontact (DLVO) forces. The impact of the elastic contact force is to provide a repulsive wall which is felt at a separation between surfaces that scales with the root-mean-square (RMS) roughness of the surfaces. The model therefore provides a means of distinguishing between “true zero,” where the separation between the average centres of each surface is zero, and “apparent zero,” defined by the onset of the repulsive contact wall. A normal distribution may be assumed for the surface probability distribution, characterised by the RMS roughness measured by atomic force microscopy (AFM). Alternatively the probability distribution may be defined by the histogram of heights measured by AFM. Both methods of treating surface roughness are compared against the classic smooth surface calculation and experimental AFM measurement.

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

Melting transition of Lennard-Jones fluid in cylindrical pores

Three-stage pseudo-supercritical transformation path and multiple-histogram reweighting technique are employed for the determination of solid-liquid coexistence of the Lennard-Jones (12-6) fluid, in a structureless cylindrical pore of radius, R, ranging from 4 to 20 molecular diameters. The Gibbs free energy difference is evaluated using thermodynamic integration method by connecting solid and liquid phases under confinement via one or more intermediate states without any first order phase transition among them. The thermodynamic melting temperature, T{sub m}, is found to oscillate for pore size, R < 8, which is in agreement with the behavior observed for the melting temperature in slit pores. However, T{sub m} for almost all pore sizes is less than the bulk case, which is contrary to the behavior seen for the slit pore. The oscillation in T{sub m} decays at around pore radius R = 8, and beyond that shift in the melting temperature with respect to the bulk case is in line with the prediction of the Gibbs-Thomson equation.

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

Origin of mechanical modifications in poly (ether ether ketone)/carbon nanotube composite

Variations in the hardness of a poly (ether ether ketone) beam electrically modified with multi-walled carbon nanotubes (MWCNT, 0.5%-3%) are investigated. It is shown that both rupture and hardness variations correlate with the changes in carbon nanotube concentration when using micro indentation and extended Raman imaging. Statistical analysis of the relative spectral intensities in the Raman image is used to estimate local tube concentration and polymer crystallinity. We show that the histogram of the Raman D band across the image provides information about the amount of MWCNTs and the dispersion of MWCNTs in the composite. We speculate that we have observed a local modification of the ordering between pure and modified polymer. This is partially supported by small angle neutron scattering measurements, which indicate that the agglomeration state of the MWCNTs is the same at the concentrations studied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Fission signal detection using helium-4 gas fast neutron scintillation detectors

We demonstrate the unambiguous detection of the fission neutron signal produced in natural uranium during active neutron interrogation using a deuterium-deuterium fusion neutron generator and a high pressure {sup 4}He gas fast neutron scintillation detector. The energy deposition by individual neutrons is quantified, and energy discrimination is used to differentiate the induced fission neutrons from the mono-energetic interrogation neutrons. The detector can discriminate between different incident neutron energies using pulse height discrimination of the slow scintillation component of the elastic scattering interaction between a neutron and the {sup 4}He atom. Energy histograms resulting from this data show the buildup of a detected fission neutron signal at higher energies. The detector is shown here to detect a unique fission neutron signal from a natural uranium sample during active interrogation with a (d, d) neutron generator. This signal path has a direct application to the detection of shielded nuclear material in cargo and air containers. It allows for continuous interrogation and detection while greatly minimizing the potential for false alarms.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Nanoscale mapping of the W/Si(001) Schottky barrier

The W/Si(001) Schottky barrier was spatially mapped with nanoscale resolution using ballistic electron emission microscopy (BEEM) and ballistic hole emission microscopy (BHEM) using n-type and p-type silicon substrates. The formation of an interfacial tungsten silicide is observed utilizing transmission electron microscopy and Rutherford backscattering spectrometry. The BEEM and BHEM spectra are fit utilizing a linearization method based on the power law BEEM model using the Prietsch Ludeke fitting exponent. The aggregate of the Schottky barrier heights from n-type (0.71 eV) and p-type (0.47 eV) silicon agrees with the silicon band gap at 80 K. Spatially resolved maps of the Schottky barrier are generated from grids of 7225 spectra taken over a 1 μm × 1 μm area and provide insight into its homogeneity. Histograms of the barrier heights have a Gaussian component consistent with an interface dipole model and show deviations that are localized in the spatial maps and are attributed to compositional fluctuations, nanoscale defects, and foreign materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Single photon emission at 1.55 μm from charged and neutral exciton confined in a single quantum dash

We investigate charged and neutral exciton complexes confined in a single self-assembled InAs/InGaAlAs/InP quantum dash emitting at 1.55 μm. The emission characteristics have been probed by measuring high-spatial-resolution polarization-resolved photoluminescence and cross-correlations of photon emission statistics at T = 5 K. The photon auto-correlation histogram of the emission from both the neutral and charged exciton indicates a clear antibunching dip with as-measured g{sup (2)}(0) values of 0.18 and 0.31, respectively. It proves that these exciton complexes confined in single quantum dashes of InP-based material system can act as true single photon emitters being compatible with standard long-distance fiber communication technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

An applied light-beam induced current study of dye-sensitised solar cells: Photocurrent uniformity mapping and true photoactive area evaluation

The conditions for light-beam induced current (LBIC) measurement were experimentally optimised for dye-sensitised solar cells. The impacts of too fast a laser diode modulation frequency (f) and too short a dwell time (t{sub 0}) were investigated for their distortions, artefacts, and noise on the overall photocurrent map image. Optimised mapping conditions for fastest measurement were obtained at a f = 15 Hz and t{sub 0} = 900 ms. Whole device maps (nominal area 4 × 4 mm{sup 2}) were obtained on devices in which fabrication defects were intentionally induced. The defects were readily resolved with the LBIC setup and conditions. The inclusion of defects had the effect of broadening the photocurrent distribution and producing a sub-optimal tail to photocurrent histograms. Photoactive areas were derived from LBIC maps and were larger than those predicted by the projected screen printing pattern by up to 25%, which has obvious implications for efficiency measurements made on nominal projected active area.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nucleation, transition, and maturing of the self-assembled Au droplets on various type-A GaAs substrates

In this study, the fabrication of self-assembled Au droplets is successfully demonstrated on various type-A GaAs substrates: (711)A, (511)A, (411)A, and (311)A. The nucleation of the self-assembled tiny Au clusters is observed at 300 °C. As an intermediate stage, corrugated Au nanostructures are clearly observed at 350 °C on various type-A GaAs surfaces, rarely witnessed on other substrates. Based on the Volmer-Weber growth mode, the dome-shaped Au droplets with excellent uniformities are successfully fabricated between 500 and 550 °C. As a function of annealing temperature, the self-assembled Au droplets show the increased dimensions including average height and diameter, compensated by the decreased average density. Depending on the substrate indices utilized, the size and density of Au droplets show clear differences throughout the whole temperature range. The results are symmetrically analyzed by using atomic force microscope images, cross-sectional line-profiles, size and density plots, height distribution histograms, and Fourier filter transform power spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗