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All sources NASA NTRS DOE OSTI

DOE OSTI2018

Improvement of the Processes of Liquid-Phase Epitaxial Growth of Nanoheteroepitaxial Structures

We have revealed the shortcomings of equipment and technological approaches in growing nanoheteroepitaxial structures with quantum dots by liquid-phase epitaxy. We have developed and fabricated a new vertical barreltype cassette for growing quantum dots and epitaxial layers of various thicknesses in one technological process. A physico-mathematical simulation has been carried out of the processes of liquid-phase epitaxial growth of quantumdimensional structures with the use of the program product SolidWorks (FlowSimulation program). Analysis has revealed the presence of negative factors influencing the growth process of the above structures. The mathematical model has been optimized, and the equipment has been modernized without additional experiments and measurements. The flow dynamics of the process gas in the reactor at various flow rates has been investigated. A method for tuning the thermal equipment has been developed. The calculated and experimental temperature distributions in the process of growing structures with high reproducibility are in good agreement, which confirms the validity of the modernization made.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2006

Exploring the Mineralogy of the Moon with M3

From the initial era or lunar exploration, we have learned that many processes active on the early Moon are common to most terrestrial planets, including the record of early and late impact bombardment. Since most major geologic activity ceased on the Moon approx. 3 Gy ago, the Moon's surface provides a record of the earliest era of terrestrial planet evolution. The type and composition of minerals that comprise a planetary surface are a direct result of the initial composition and subsequent thermal and physical processing. Lunar mineralogy seen today is thus a direct record of the early evolution of the lunar crust and subsequent geologic processes. Specifically, the distribution and concentration of specific minerals is closely tied to magma ocean products, lenses of intruded or remelted plutons, basaltic volcanism and fire-fountaining, and any process (e.g. cratering) that might redistribute or transform primary and secondary lunar crustal materials. The Moon Mineralogy Mapper (M3, or "m-cube") is a state-of-the-art imaging spectrometer that will fly on Chandrayaan-1, the Indian Space Research Organization (ISRO) mission to be launched late 2007 to early 2008. M3 is one of several foreign instruments chosen by ISRO to be flown on Chandrayaan-1 to complement the strong ISRO payload package. M3 was selected through a peer-review process as part of NASA s Discovery Program. It is under the oversight of PI Carle Pieters at Brown University and is being built by an experienced team at the Jet Propulsion Laboratory. Data analysis and calibration are carried out by a highly qualified and knowledgeable Science Team. To characterize diagnostic properties of lunar minerals, M3 acquires high spectral resolution reflectance data from 700 to 3000 nm (optional to 430 nm). M3 operates as a pushbroom spectrometer with a slit oriented orthogonal to the S/C orbital motion. Measurements are obtained simultaneously for 640 cross track spatial elements and 261 spectral elements. This translates to 70 m/pixel spatial resolution from a nominal 100 km polar orbit for Chandrayaan-1 . The primary science goal of M3 is to characterize and map lunar surface mineralogy in the context of its geologic evolution as outlined above. This translates into several sub-topics that focus on exploring the mineral character of the highland crust, characterizing the diversity basaltic volcanism, and identifying potential volatile concentrations near the poles. The primary exploration goal is to assess and map lunar mineral resources at high spatial resolution to support planning for future, targeted missions.

Pieters, C. M.↗

NASA NTRS2006

Characterizing the Mineralogy of Potential Lunar Landing Sites

Many processes active on the early Moon are common to most terrestrial planets, including the record of early and late impact bombardment. The Moon's surface provides a record of the earliest era of terrestrial planet evolution, and the type and composition of minerals that comprise a planetary surface are a direct result of the initial composition and subsequent thermal and physical processing. Lunar mineralogy seen today is thus a direct record of the early evolution of the lunar crust and subsequent geologic processes. Specifically, the distribution and concentration of specific minerals is closely tied to magma ocean products, lenses of intruded or remelted plutons, basaltic volcanism and fire-fountaining, and any process (e.g. cratering) that might redistribute or transform primary and secondary lunar crustal materials. The association of several lunar minerals with key geologic processes is illustrated in Figure 1. The geologic history of potential landing sites on the Moon can be read from the character and context of local mineralogy.

Pieters, Carle↗

DOE OSTI2013

Development of the Adaptive Collision Source (ACS) method for discrete ordinates

We have developed a new collision source method to solve the Linear Boltzmann Equation (LBE) more efficiently by adaptation of the angular quadrature order. The angular adaptation method is unique in that the flux from each scattering source iteration is obtained, with potentially a different quadrature order. Traditionally, the flux from every iteration is combined, with the same quadrature applied to the combined flux. Since the scattering process tends to distribute the radiation more evenly over angles (i.e., make it more isotropic), the quadrature requirements generally decrease with each iteration. This allows for an optimal use of processing power, by using a high order quadrature for the first few iterations that need it, before shifting to lower order quadratures for the remaining iterations. This is essentially an extension of the first collision source method, and we call it the adaptive collision source method (ACS). The ACS methodology has been implemented in the TITAN discrete ordinates code, and has shown a relative speedup of 1.5-2.5 on a test problem, for the same desired level of accuracy. (authors)

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2012

Two-Dimensional Distribution of Volatiles in the Lunar Regolith from Space Weathering Simulations

We present simulations of space weathering effects on ice deposits in regions of permanent shadow on the Moon. These Monte Carlo simulations follow the effects of space weathering processes on the distribution of the volatiles over time. The model output constrains the coherence of volatile deposits with depth, lateral separation, and time. The results suggest that ice sheets become broken and buried with time. As impacts begin to puncture an initially coherent surficial ice sheet, small areas with a deficit of ice compared to surrounding areas are formed first. As time progresses, holes become prevalent and the anomalous regions are local enhancements of ice concentration in a volume. The 3-D distribution is also heterogeneous because the ice is buried to varying depths in different locations. Analysis of the coherence of ice on 10 cm scales predicts that putative ice sheets in anomalous radar craters are < 100 Myr old. Surface frost becomes homogenized within 20 Myr. The simulations show the data from the LCROSS impact and surrounding region are consistent with the ice deposit in Cabeus being >1000 Myr old. For future in situ analysis of cold trap volatiles, a horizontal range of 10 m is sufficient to acquire surface-based measurements of heterogeneously distributed ice. These results also support previous analyses that Mercury's cold traps are young.

Hurley, Dana M.↗

DOE OSTI2015

Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals

Hot carriers (HC) generated by surface plasmon polaritons (SPPs) in noble metals are promising for application in optoelectronics, plasmonics and renewable energy. However, existing models fail to explain key quantitative details of SPP-to-HC conversion experiments. Here we develop a quantum mechanical framework and apply first-principles calculations to study the energy distribution and scattering processes of HCs generated by SPPs in Au and Ag. We find that the relative positions of the s and d bands of noble metals regulate the energy distribution and mean free path of the HCs, and that the electron–phonon interaction controls HC energy loss and transport. Our results prescribe optimal conditions for HC generation and extraction, and invalidate previously employed free-electron-like models. Our work combines density functional theory, GW and electron–phonon calculations to provide microscopic insight into HC generation and ultrafast dynamics in noble metals.

ultrafast photonics↗

DOE OSTI2023

Investigating the vertical distribution of the disk as a function of radial action

As heating processes can broaden the distributions of radial actions and the vertical distributions of the Galactic disks, we investigate the vertical distribution of the Galactic disks as a function of radial action based on Apache Point Observatory Galactic Evolution Experiment (APOGEE) and Gaia data in order to deepen our understanding of the formation and heating history of the Galactic disks. The vertical distributions of the thin and thick Galactic disks defined in the chemical plane were fitted with a simple exponential function with a free parameter of scale height in different radial action ranges. Therefore, we were able to analyze the scale height as a function of radial action for different disk populations. We find that the distributions of radial action for both the thin and thick disks can be approximately described by pseudo-isothermal distributions, which give a statistical measurement for the temperature of the disk as indicated by the mean radial action of the star sample. Estimations of the scale heights in different radial action ranges for these pseudo-isothermal distributions of the disks seem to show fixed relationships between radial action J R and scale height h. We describe these relationships with a two-parameter function of h = √(J R /a)+b, where a and b are free parameters. When testing with a three-parameter function of h = α √(J R /a)+b, we find that this two-parameter function describes the thin disk well, but we note the function should be used with care for the thick disk. When comparing the best-fit relationships between the inner and outer disk for both of the thin and thick disks, we find that the relationships are nearly the same for the thin disks but are different for the thick disks. The inner thick disk shows a nearly flattened relationship, while the outer thick disk presents a gradually increasing relationship. This work highlights an alternative way to unveil the heating history of the disks by investigating the relationship between scale height and radial action, as these relationships encode the formation and heating history of the Galactic disks.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

SWARM: Reimagining scientific workflow management systems in a distributed world

Modern scientific workflows process massive amounts of data from diverse instruments and sensors, leveraging geographically distributed, heterogeneous compute and storage resources—from leadership-class systems to edge devices—connected by high-performance networks. The diversity of resources introduces challenges in harnessing their full potential, with resilience issues arising across applications, system software, networks, storage, and hardware. Today, workflow management systems (WMS) coordinate the execution of computation and data management tasks across target resources. However, WMS’s centralized nature makes them vulnerable to faults and scalability issues that may result in failures of entire computational campaigns. In conclusion, this paper introduces a novel agentic framework for workflow management, fully distributing and decentralizing the WMS functions and modeling them as swarm intelligence agents infused with advanced artificial intelligence solutions and traditional distributed computing algorithms that can make coordinated decisions in the presence of failures of the underlying cyberinfrastructure.

Swarm intelligence↗

NASA NTRS2012

Using Markov Models of Fault Growth Physics and Environmental Stresses to Optimize Control Actions

A generalized Markov chain representation of fault dynamics is presented for the case that available modeling of fault growth physics and future environmental stresses can be represented by two independent stochastic process models. A contrived but representatively challenging example will be presented and analyzed, in which uncertainty in the modeling of fault growth physics is represented by a uniformly distributed dice throwing process, and a discrete random walk is used to represent uncertain modeling of future exogenous loading demands to be placed on the system. A finite horizon dynamic programming algorithm is used to solve for an optimal control policy over a finite time window for the case that stochastic models representing physics of failure and future environmental stresses are known, and the states of both stochastic processes are observable by implemented control routines. The fundamental limitations of optimization performed in the presence of uncertain modeling information are examined by comparing the outcomes obtained from simulations of an optimizing control policy with the outcomes that would be achievable if all modeling uncertainties were removed from the system.

Bole, Brian↗

DOE OSTI2018

Notos - a galaxy tool to analyze CpN observed expected ratios for inferring DNA methylation types

Background: DNA methylation patterns store epigenetic information in the vast majority of eukaryotic species. The relatively high costs and technical challenges associated with the detection of DNA methylation however have created a bias in the number of methylation studies towards model organisms. Consequently, it remains challenging to infer kingdom-wide general rules about the functions and evolutionary conservation of DNA methylation. Methylated cytosine is often found in specific CpN dinucleotides, and the frequency distributions of, for instance, CpG observed/expected (CpG o/e) ratios have been used to infer DNA methylation types based on higher mutability of methylated CpG. Results: Predominantly model-based approaches essentially founded on mixtures of Gaussian distributions are currently used to investigate questions related to the number and position of modes of CpG o/e ratios. These approaches require the selection of an appropriate criterion for determining the best model and will fail if empirical distributions are complex or even merely moderately skewed. We use a kernel density estimation (KDE) based technique for robust and precise characterization of complex CpN o/e distributions without a priori assumptions about the underlying distributions. Conclusions: We show that KDE delivers robust descriptions of CpN o/e distributions. For straightforward processing, we have developed a Galaxy tool, called Notos and available at the ToolShed, that calculates these ratios of input FASTA files and fits a density to their empirical distribution. Based on the estimated density the number and shape of modes of the distribution is determined, providing a rational for the prediction of the number and the types of different methylation classes. Notos is written in R and Perl.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1991

The development of a post-test diagnostic system for rocket engines

An effort was undertaken by NASA to develop an automated post-test, post-flight diagnostic system for rocket engines. The automated system is designed to be generic and to automate the rocket engine data review process. A modular, distributed architecture with a generic software core was chosen to meet the design requirements. The diagnostic system is initially being applied to the Space Shuttle Main Engine data review process. The system modules currently under development are the session/message manager, and portions of the applications section, the component analysis section, and the intelligent knowledge server. An overview is presented of a rocket engine data review process, the design requirements and guidelines, the architecture and modules, and the projected benefits of the automated diagnostic system.

Zakrajsek, June F.↗

NASA NTRS1991

The development of a post-test diagnostic system for rocket engines

Zakrajsek, June F.↗

DOE OSTI2013

Study of multilayered SiGe semiconductor structures by X-ray diffractometry, grazing-incidence X-ray reflectometry, and secondary-ion mass spectrometry

In this publication, we report the results of studying a multilayerd nonperiodic SiGe/Si structure by the methods of X-ray diffractometry, grazing-angle X-ray reflectometry, and secondary-ion mass spectrometry (SIMS). Special attention is paid to the processing of the component distribution profile using the SIMS method and to consideration of the most significant experimental distortions introduced by this method. A method for processing the measured composition distribution profile with subsequent consideration of the influence of matrix effects, variation in the etching rate, and remnants of ion sputtering is suggested. The results of such processing are compared with a structure model obtained upon combined analysis of X-ray diffractometry and grazing-angle reflectometry data. Good agreement between the results is established. It is shown that the combined use of independent techniques makes it possible to improve the methods of secondary-ion mass spectrometry and grazing-incidence reflectometry as applied to an analysis of multilayered heteroepitaxial structures (to increase the accuracy and informativity of these methods)

36 MATERIALS SCIENCE↗

NASA NTRS2009

Estimating Transmitted-Signal Phase Variations for Uplink Array Antennas

A method of estimating phase drifts of microwave signals distributed to, and transmitted by, antennas in an array involves the use of the signals themselves as phase references. The method was conceived as part of the solution of the problem of maintaining precise phase calibration required for proper operation of an array of Deep Space Network (DSN) antennas on Earth used for communicating with distant spacecraft at frequencies between 7 and 8 GHz. The method could also be applied to purely terrestrial phased-array radar and other radio antenna array systems. In the DSN application, the electrical lengths (effective signal-propagation path lengths) of the various branches of the system for distributing the transmitted signals to the antennas are not precisely known, and they vary with time. The variations are attributable mostly to thermal expansion and contraction of fiber-optic and electrical signal cables and to a variety of causes associated with aging of signal-handling components. The variations are large enough to introduce large phase drifts at the signal frequency. It is necessary to measure and correct for these phase drifts in order to maintain phase calibration of the antennas. A prior method of measuring phase drifts involves the use of reference-frequency signals separate from the transmitted signals. A major impediment to accurate measurement of phase drifts over time by the prior method is the fact that although DSN reference-frequency sources separate from the transmitting signal sources are stable and accurate enough for most DSN purposes, they are not stable enough for use in maintaining phase calibrations, as required, to within a few degrees over times as long as days or possibly even weeks. By eliminating reliance on the reference-frequency subsystem, the present method overcomes this impediment. In a DSN array to which the present method applies (see figure), the microwave signals to be transmitted are generated by exciters in a signal-processing center, then distributed to the antennas via optical fibers. At each antenna, the signals are used to drive a microwave power-amplifier train, the output of which is coupled to the antenna for transmission. A small fraction of the power-amplifier-train output is sent back to the signal-processing center along another optical fiber that is part of the same fiber-optic cable used to distribute the transmitted signal to the antenna. In the signal-processing center, the signal thus returned from each antenna is detected and its phase is compared with the phase of the signal sampled directly from the corresponding exciter. It is known, from other measurements, that the signal-propagation path length from the power-amplifier-train output port to the phase center of each antenna is sufficiently stable and, hence, that sampling the signal at the power-amplifier-train output port suffices for the purpose of characterizing the phase drift of the transmitted signal at the phase center of the antenna

Paal, Leslie↗

DOE OSTI2023

Uncertainty Quantification for Multiphase Computational Fluid Dynamics Closure Relations with a Physics-Informed Bayesian Approach

Multiphase Computational Fluid Dynamics (MCFD) based on the two-fluid model is considered a promising tool to model complex two-phase flow systems. MCFD simulation can predict local flow features without resolving interfacial information. As a result, the MCFD solver relies on closure relations to describe the interaction between the two phases. Those empirical or semi-mechanistic closure relations constitute a major source of uncertainty for MCFD predictions. In this paper, we leverage a physics-informed uncertainty quantification (UQ) approach to inversely quantify the closure relations’ model form uncertainty in a physically consistent manner. This proposed approach considers the model form uncertainty terms as stochastic fields that are additive to the closure relation outputs. Combining dimensionality reduction and Gaussian processes, the posterior distribution of the stochastic fields can be effectively quantified within the Bayesian framework with the support of experimental measurements. As this UQ approach is fully integrated into the MCFD solving process, the physical constraints of the system can be naturally preserved in the UQ results. Here, in a case study of adiabatic bubbly flow, we demonstrate that this UQ approach can quantify the model form uncertainty of the MCFD interfacial force closure relations, thus effectively improving the simulation results with relatively sparse data support.

42 ENGINEERING↗

DOE OSTI2020

Modelling of the laser amplification process with allowance for the effect of the temperature distribution in an Yb : YAG gain element on the thermophysical and lasing characteristics of the medium

A time-dependent three-dimensional model for the laser amplification process has been constructed with allowance for the effect of the temperature distribution on the thermophysical and lasing characteristics of gain media. We have performed numerical modelling of the laser amplification process in the gain elements of a two-stage subjoule-level cryogenic laser amplifier operating at a pulse repetition rate of up to 1 kHz. It has been shown that taking into account the temperature distribution is of critical importance in calculation of cryogenically cooled laser amplifiers pumped with high-power diodes. We have found optimal diode pump parameters at which the maximum achievable pulse energy at the amplifier output can reach 300 and 570 mJ at pulse repetition rates of 1000 and 500 Hz, respectively. (extreme light fields and their interaction with matter)

42 ENGINEERING↗

DOE OSTI2023

Energy-Resolved Femtosecond Hot Electron Dynamics in Single Plasmonic Nanoparticles

Efficient excitation and harvesting of hot carriers from nanoscale metals is central to many emerging photochemical, photovoltaic, and ultrafast optoelectronic applications. Nevertheless, direct experimental evidence of the energy-dependent femtosecond dynamics in ubiquitous tens-of-nanometer gold structures remains elusive, despite the potentially rich interplay between interfacial and internal plasmonic fields, excitation distributions, and scattering processes. To explore the effects of nanoscale structure on these dynamics, we employ simultaneous time-, angle-, and energy-resolved photoemission spectroscopy of single plasmonic nanoparticles. Photoelectron velocity and electric field distributions reveal bulk-like ballistic hot electron transport in different geometries, lacking any signatures of surface effects. Energy-resolved dynamics are measured in the 1–2 eV range and extrapolated to lower energies via Boltzmann theory, providing a detailed view of hot electron lifetimes within nanoscale gold. Here, we find that particles with relevant dimensions as small as 10 nm serve as exemplary platforms for studying intrinsic metal dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2007

Interpreting Chromosome Aberration Spectra

Ionizing radiation can damage cells by breaking both strands of DNA in multiple locations, essentially cutting chromosomes into pieces. The cell has enzymatic mechanisms to repair such breaks; however, these mechanisms are imperfect and, in an exchange process, may produce a large-scale rearrangement of the genome, called a chromosome aberration. Chromosome aberrations are important in killing cells, during carcinogenesis, in characterizing repair/misrepair pathways, in retrospective radiation biodosimetry, and in a number of other ways. DNA staining techniques such as mFISH ( multicolor fluorescent in situ hybridization) provide a means for analyzing aberration spectra by examining observed final patterns. Unfortunately, an mFISH observed final pattern often does not uniquely determine the underlying exchange process. Further, resolution limitations in the painting protocol sometimes lead to apparently incomplete final patterns. We here describe an algorithm for systematically finding exchange processes consistent with any observed final pattern. This algorithm uses aberration multigraphs, a mathematical formalism that links the various aspects of aberration formation. By applying a measure to the space of consistent multigraphs, we will show how to generate model-specific distributions of aberration processes from mFISH experimental data. The approach is implemented by software freely available over the internet. As a sample application, we apply these algorithms to an aberration data set, obtaining a distribution of exchange cycle sizes, which serves to measure aberration complexity. Estimating complexity, in turn, helps indicate how damaging the aberrations are and may facilitate identification of radiation type in retrospective biodosimetry.

Levy, Dan↗