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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Integrated modeling methodology for ash agglomeration in poly-disperse fluidized beds using particle population framework

This article discusses a unique agglomeration modeling methodology developed based on binary collisions to combine the effects of heterogeneity in ash chemistry and granular physics. A simple population balance is defined to find changes in the particle size distribution (PSD) of a fluidized bed. Thermodynamic equilibrium calculations and a computational fluid dynamics (CFD) code, are used to obtain hydrodynamic parameters. A method to calculate and use a distribution of collision frequencies in fluidized beds, corresponding to a poly-disperse particle size distribution, was developed in order to incorporate the particle level heterogeneities. A distribution of collision frequencies obtained for poly-dispersed particles showed a three orders of magnitude higher collision frequency amongst the smaller particles than the coarser ones, at the initiation of agglomeration. Ash agglomeration occurred when the slag amount (binder) was less than 10 wt% at temperatures <850 °C for Pittsburgh No. 8 coal.

42 ENGINEERING↗
DOE OSTI2021

Pressure Effects on the Relaxation of an Excited Ethane Molecule in High-Pressure Bath Gases

Here, we use molecular dynamics to calculate the rotational and vibrational energy relaxation of C 2 H 6 in Ar, Kr, and Xe bath gases over a pressure range of 10 to 400 atm and at temperatures of 300 K and 800 K. The C 2 H 6 is instantaneously excited by 80 kcal/mol randomly distributed into both vibrational and rotational modes. The computed relaxation rates show little sensitivity to the identity of the noble gas in the bath. Vibrational relaxation rates show a non-linear pressure dependence at 300 K. At 800 K the reduced range of bath gas densities covered by the range of pressures do not yet show any non-linearity in the pressure dependence. Rotational relaxation is characterized with two relaxation rates. The slower rate is comparable to the vibrational relaxation rate. The faster rate has a linear pressure dependence at 300 K but an irregular, nonlinear pressure dependence at 800 K. To understand this, a model was developed based on approximating the periodic box used in the molecular dynamics simulations by an equal-volume collection of cubes where each cube is sized to allow only single occupancy by the noble gas or the molecule. Combinatorial statistics then leads to a pressure and temperature dependent analytic distribution of the bath gas species the molecule encounters in a collision. This distribution, the dissociation energy of molecule/bath gas complexes and bath gas clusters, and the computed energy release per collision combine to show that only at 300 K is the energy release sufficient to dissociate likely complexes and clusters. This suggests that persistent and pressure-dependent clusters and complexes at 800 K may be responsible for the non-linear pressure dependence of rotational relaxation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Observation and rationalization of nitrogen oxidation enabled only by coupled plasma and catalyst

Abstract Heterogeneous catalysts coupled with non-thermal plasmas (NTP) are known to achieve reaction yields that exceed the contributions of the individual components. Rationalization of the enhancing potential of catalysts, however, remains challenging because the background contributions from NTP or catalysts are often non-negligible. Here, we first demonstrate platinum (Pt)-catalyzed nitrogen (N 2 ) oxidation in a radio frequency plasma afterglow at conditions at which neither catalyst nor plasma alone produces significant concentrations of nitric oxide (NO). We then develop reactor models based on reduced NTP- and surface-microkinetic mechanisms to identify the features of each that lead to the synergy between NTP and Pt. At experimental conditions, NTP and thermal catalytic NO production are suppressed by radical reactions and high N 2 dissociation barrier, respectively. Pt catalyzes NTP-generated radicals and vibrationally excited molecules to produce NO. The model construction further illustrates that the optimization of productivity and energy efficiency involves tuning of plasma species, catalysts properties, and the reactor configurations to couple plasma and catalysts. These results provide unambiguous evidence of synergism between plasma and catalyst, the origins of that synergy for N 2 oxidation, and a modeling approach to guide material selection and system optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Highest transmittance and high-mobility amorphous indium gallium zinc oxide films on flexible substrate by room-temperature deposition and post-deposition anneals

Amorphous indium gallium zinc oxide (a-IGZO) thin films of the highest transmittance reported in literature were initially deposited onto flexible polymer substrates at room temperature. The films were annealed in vacuum, air, and oxygen to enhance their electrical and optical performances. Electrical and optical characterizations were done before and after anneals. A partial reversal of the degradation in electrical properties upon annealing in oxygen was achieved by subjecting the films to subsequent vacuum anneals. A model was developed based on film texture and structural defects which showed close agreement between the measured and calculated carrier mobility values at low carrier concentrations (2-6 x 10{sup 19} cm{sup -3}).

36 MATERIALS SCIENCE↗
DOE OSTI2013

Phonon thermal transport outside of local equilibrium in nanowires via molecular dynamics

We study thermal transport through Pt nanowires that bridge planar contacts as a function of wire length and vibrational frequency of the contacts. When phonons in the contacts have lower average frequencies than those in the wires thermal transport occurs under conditions away from local equilibrium with low-frequency phonons experiencing a higher thermal gradient than high-frequency ones. This results in a size-dependent increase in the effective thermal conductivity of the wire with decreasing vibrational frequencies of the contacts. The interfacial resistivity when heat flows from the wire to the contact is also size-dependent and has the same physical origin in the lack of full equilibration in short nanowires. We develop a model based on a 1D atomic chain that captures the salient physics of the MD results.

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

Impedimetric investigation of gold nanoparticles - guanine modified electrode

In this paper we report the preparation of a modified electrode with gold nanoparticles and guanine. The colloidal suspension of gold nanoparticles was obtained by Turkevich method and was next analyzed by UV-Vis spectroscopy and Transmission Electron Microscopy (TEM). The gold electrode was modified by self-assembling the gold nanoparticles with guanine, the organic molecule playing also the role of linker. The electrochemical characteristics of the bare and modified electrode were investigated by Electrochemical Impedance Spectroscopy (EIS). A theoretical model was developed based on an electrical equivalent circuit which contain solution resistance (R{sub s}), charge transfer resistance (R{sub ct}), Warburg impedance (Z{sub W}) and double layer capacitance (C{sub dl})

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

Progress in quantitative GPR development at CNDE

Ground penetrating radar (GPR) uses electromagnetic (EM) radiation pulses to locate and map embedded objects. Commercial GPR instruments are generally geared toward producing images showing the location and extent of buried objects, and often do not make full use of available absolute amplitude information. At the Center for Nondestructive Evaluation (CNDE) at Iowa State University efforts are underway to develop a more quantitative approach to GPR inspections in which absolute amplitudes and spectra of measured signals play a key role. Guided by analogous work in ultrasonic inspection, there are three main thrusts to the effort. These focus, respectively, on the development of tools for: (1) analyzing raw GPR data; (2) measuring the EM properties of soils and other embedding media; and (3) simulating GPR inspections. This paper reviews progress in each category. The ultimate goal of the work is to develop model-based simulation tools that can be used assess the usefulness of GPR for a given inspection scenario, to optimize inspection choices, and to determine inspection reliability.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Tunable strong nonlinearity of a micromechanical beam embedded in a dc-superconducting quantum interference device

We present a study of the controllable nonlinear dynamics of a micromechanical beam coupled to a dc-SQUID (superconducting quantum interference device). The coupling between these systems places the modes of the beam in a highly nonlinear potential, whose shape can be altered by varying the bias current and applied flux of the SQUID. We detect the position of the beam by placing it in an optical cavity, which sets free the SQUID to be used solely for actuation. This enables us to probe the previously unexplored full parameter space of this device. We measure the frequency response of the beam and find that it displays a Duffing oscillator behavior which is periodic in the applied magnetic flux. To account for this, we develop a model based on the standard theory for SQUID dynamics. In addition, with the aim of understanding if the device can reach nonlinearity at the single phonon level, we use this model to show that the responsivity of the current circulating in the SQUID to the position of the beam can become divergent, with its magnitude limited only by noise. This suggests a direction for the generation of macroscopically distinguishable superposition states of the beam.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A model of interaction between anticorruption authority and corruption groups

The paper provides a model of interaction between anticorruption unit and corruption groups. The main policy functions of the anticorruption unit involve reducing corrupt practices in some entities through an optimal approach to resource allocation and effective anticorruption policy. We develop a model based on Markov decision-making process and use Howard’s policy-improvement algorithm for solving an optimal decision strategy. We examine the assumption that corruption groups retaliate against the anticorruption authority to protect themselves. This model was implemented through stochastic game.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Exchange magnon induced resistance asymmetry in permalloy spin-Hall oscillators

We investigate magnetization dynamics in a spin-Hall oscillator using a direct current measurement as well as conventional microwave spectrum analysis. When the current applies an anti-damping spin-transfer torque, we observe a change in resistance which we ascribe mainly to the excitation of incoherent exchange magnons. A simple model is developed based on the reduction of the effective saturation magnetization, quantitatively explaining the data. The observed phenomena highlight the importance of exchange magnons on the operation of spin-Hall oscillators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The kinetic origin of delayed yielding in metallic glasses

Recent experiments showed that irreversible structural change or plasticity could occur in metallic glasses (MGs) even within the apparent elastic limit after a sufficiently long waiting time. To explain this phenomenon, a stochastic shear transformation model is developed based on a unified rate theory to predict delayed yielding in MGs, which is validated afterwards through extensive atomistic simulations carried out on different MGs. On a fundamental level, an analytic framework is established in this work that links time, stress, and temperature altogether into a general yielding criterion for MGs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of carbon incorporation in laser-assisted MOCVD of GaN

Background carbon (C) impurity incorporation in metalorganic chemical vapor deposition (MOCVD) grown gallium nitride (GaN) represents one of the major issues in further improving GaN vertical power device performance. This work presents a laser-assisted MOCVD (LA-MOCVD) technique to address the high-C issue in MOCVD homoepitaxial GaN under different growth rate (Rg) regimes and studies the correlations between [C] and Rg. [C] in LA-MOCVD GaN is reduced by 50%–90% as compared to the conventional MOCVD GaN for a wide growth rate range between 1 and 16 μm/h. A mass-transport based model is developed to understand the C incorporation at different Rg regimes. The results obtained from the developed model are in good agreement with experimental data. The model further reveals that LA-MOCVD effectively suppresses C incorporation by reducing the active C species in the gas phase. Moreover, high step velocity in step flow growth mode can facilitate C incorporation at fast Rg, exhibiting steeper C increase. The theoretical model indicates that [C] can be suppressed below 1016 cm−3 with a fast growth rate (Rg) of 10 μm/h by utilizing higher power LA-MOCVD and freestanding GaN substrates with larger off-cut angles.

Physics↗
DOE OSTI2014

MO-E-17A-02: Incorporation of Contrast Medium Dynamics in Anthropomorphic Phantoms: The Advent of 5D XCAT Models

Purpose: To develop a unique method to incorporate the dynamics of contrast-medium propagation into the anthropomorphic phantom, to generate a five-dimensional (5D) patient model for multimodality imaging studies. Methods: A compartmental model of blood circulation network within the body was embodied into an extended cardiac-torso (4D-XCAT) patient model. To do so, a computational physiologic model of the human cardiovascular system was developed which includes a series of compartments representing heart, vessels, and organs. Patient-specific cardiac output and blood volume were used as inputs influenced by the weight, height, age, and gender of the patient's model. For a given injection protocol and given XCAT model, the contrast-medium transmission within the body was described by a series of mass balance differential equations, the solutions to which provided the contrast enhancement-time curves for each organ; thereby defining the tissue materials including the contrastmedium within the XCAT model. A library of time-dependent organ materials was then defined. Each organ in each voxelized 4D-XCAT phantom was assigned to a corresponding time-varying material to create the 5D-XCAT phantom in which the fifth dimension is blood/contrast-medium within the temporal domain. Results: The model effectively predicts the time-varying concentration behavior of various contrast-medium administration in each organ for different patient models as function of patient size (weight/height) and different injection protocol factors (injection rate and pattern, iodine concentration or volume). The contrast enhanced XCAT patient models was developed based on the concentration of iodine as a function of time after injection. Conclusion: Majority of medical imaging systems take advantage of contrast-medium administration in terms of better image quality, the effect of which was ignored in previous optimization studies. The study enables a comprehensive optimization of contrast administration both in terms of image quality and radiation dose, and can be used in different modalities such as CT, MRI, and ultrasound.

60 APPLIED LIFE SCIENCES↗