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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Space Shuttle Upgrades Advanced Hydraulic Power System

Three Auxiliary Power Units (APU) on the Space Shuttle Orbiter each provide 145 hp shaft power to a hydraulic pump which outputs 3000 psi hydraulic fluid to 41 hydraulic actuators. A hydrazine fuel powered APU utilized throughout the Shuttle program has undergone many improvements, but concerns remain with flight safety, operational cost, critical failure modes, and hydrazine related hazards. The advanced hydraulic power system (AHPS), also known as the electric APU, is being evaluated as an upgrade to replace the hydrazine APU. The AHPS replaces the high-speed turbine and hydrazine fuel supply system with a battery power supply and electric motor/pump that converts 300 volt electrical power to 3000 psi hydraulic power. AHPS upgrade benefits include elimination of toxic hydrazine propellant to improve flight safety, reduction in hazardous ground processing operations, and improved reliability. Development of this upgrade provides many interesting challenges and includes development of four hardware elements that comprise the AHPS system: Battery - The battery provides a high voltage supply of power using lithium ion cells. This is a large battery that must provide 28 kilowatt hours of energy over 99 minutes of operation at 300 volts with a peak power of 130 kilowatts for three seconds. High Voltage Power Distribution and Control (PD&C) - The PD&C distributes electric power from the battery to the EHDU. This 300 volt system includes wiring and components necessary to distribute power and provide fault current protection. Electro-Hydraulic Drive Unit (EHDU) - The EHDU converts electric input power to hydraulic output power. The EHDU must provide over 90 kilowatts of stable, output hydraulic power at 3000 psi with high efficiency and rapid response time. Cooling System - The cooling system provides thermal control of the Orbiter hydraulic fluid and EHDU electronic components. Symposium presentation will provide an overview of the AHPS upgrade, descriptions of the four hardware elements, and a summary of development results to date.

Source record↗
DOE OSTI2023

Learning heterogeneous reaction kinetics from X-ray movies pixel-by-pixel

Reaction rates at spatially heterogeneous, unstable interfaces are notoriously difficult to quantify, yet are essential in engineering many chemical systems, such as batteries 1 and electrocatalysts 2. Experimental characterizations of such materials by operando microscopy produce rich image datasets 3–6, but data-driven methods to learn physics from these images are still lacking because of the complex coupling of reaction kinetics, surface chemistry and phase separation 7. Here we show that heterogeneous reaction kinetics can be learned from in situ scanning transmission X-ray microscopy (STXM) images of carbon-coated lithium iron phosphate (LFP) nanoparticles. Combining a large dataset of STXM images with a thermodynamically consistent electrochemical phase-field model, partial differential equation (PDE)-constrained optimization and uncertainty quantification, we extract the free-energy landscape and reaction kinetics and verify their consistency with theoretical models. We also simultaneously learn the spatial heterogeneity of the reaction rate, which closely matches the carbon-coating thickness profiles obtained through Auger electron microscopy (AEM). Across 180,000 image pixels, the mean discrepancy with the learned model is remarkably small (<7%) and comparable with experimental noise. Our results open the possibility of learning nonequilibrium material properties beyond the reach of traditional experimental methods and offer a new non-destructive technique for characterizing and optimizing heterogeneous reactive surfaces.

Chueh, William↗
DOE OSTI2024

Cellular response of keratinocytes to the entry and accumulation of nanoplastic particles

Plastic accumulation in the environment is rapidly increasing, and nanoplastics (NP), byproducts of environmental weathering of bulk plastic waste, pose a significant public health risk. Particles may enter the human body through many possible routes such as ingestion, inhalation, and skin absorption. However, studies on NP penetration and accumulation in human skin are limited. Loss or reduction of the keratinized skin barrier may enhance the skin penetration of NPs. The present study investigated the entry of NPs into a human skin system modeling skin with compromised barrier functions and cellular responses to the intracellular accumulations of NPs. Two in vitro models were employed to simulate human skin lacking keratinized barriers. The first model was an ex vivo human skin culture with the keratinized dermal layer (stratum corneum) removed. The second model was a 3D keratinocyte/dermal fibroblast cell co-culture model with stratified keratinocytes on the top and a monolayer of skin fibroblast cells co-cultured at the bottom. The penetration and accumulation of the NPs in different cell types were observed using fluorescent microscopy, confocal microscopy, and cryogenic electron microscopy (cryo-EM). The cellular responses of keratinocytes and dermal fibroblast cells to stress induced by NPs stress were measured. The genetic regulatory pathway of keratinocytes to the intracellular NPs was identified using transcript analyses and KEGG pathway analysis. The cellular uptake of NPs by skin cells was confirmed by imaging analyses. Transepidermal transport and penetration of NPs through the skin epidermis were observed. According to the gene expression and pathway analyses, an IL-17 signaling pathway was identified as the trigger for cellular responses to internal NP accumulation in the keratinocytes. The transepidermal NPs were also found in co-cultured dermal fibroblast cells and resulted in a large-scale transition from fibroblast cells to myofibroblast cells with enhanced production of α-smooth muscle actin and pro-Collagen Ia. The upregulation of inflammatory factors and cell activation may result in skin inflammation and ultimately trigger immune responses.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of Thermal Neutron Scattering Cross Section of Uranium Silicide with Ab Initio Lattice Dynamics

Uranium silicide (U 3 Si 2 ) is a candidate material for the high-density nuclear fuel in commercial light water reactors [1], [2]. Its higher uranium density, 11.3 g-U/cm3, compared to that of uranium dioxide (UO 2 ), 9.7 g-U/cm3, can improve the performance of a nuclear reactor while using low enriched uranium (LEU) and diversify the choice of cladding materials [1]–[3]. It also has a higher thermal conductivity than UO 2 , which can reduce the thermal stress on the material caused by a temperature gradient across the fuel pellet and provide a larger margin for some postulated accidents [1], [2], [4]. Furthermore, compared to U3Si, another high-density fuel candidate, it has better resistance to in-pile swelling due to less irradiation-induced rapid amorphization [1], [3]. Corresponding to its importance in nuclear engineering, many previous studies have reported the properties of U3Si2. Experiments showed that U 3 Si 2 is a paramagnetic (PM) metal, where a slight linear increase in magnetic susceptibility was measured with increasing temperature [5], [6]. In addition, thermodynamic quantities such as thermal expansion coefficient, heat capacity, and thermal conductivity were experimentally determined over a wide temperature range [1], [7], [8]. In several computational studies, ab initio atomistic simulations based on density functional theory (DFT) were performed to calculate various properties including elastic constants, electronic density of states (DOS), and phonon dispersion curves [9]–[12]. Nevertheless, thermal neutron scattering cross sections, which are critical to the prediction of the parameters in reactor physics that are ultimately related to reactor criticality, have not yet been evaluated for U3Si2. The scattering cross section can be calculated from the phonon DOS, or the energy spectrum of lattice vibrations, of the crystalline system [13], [14]. However, there is also no experimental data available for the phonon DOS of U 3 Si 2 . While some computational studies reported the phonon DOS and/or dispersion curves from ab initio simulations [9]–[12], the accuracy cannot be guaranteed because it is unclear whether the spin-polarization behavior of PM U 3 Si 2 was properly described. In the present study, the thermal neutron scattering cross section for U 3 Si 2 is evaluated for the first time by calculating the phonon DOS for U3Si2 from ab initio lattice dynamics (AILD) simulations based on DFT. First, U 3 Si 2 is modeled based on the experimental structure, and AILD simulations are performed on the modeled U3Si2 to optimize the structure. Next, AILD simulations are performed for supercells with atomic displacement to calculate Hellmann-Feynman forces. Based on the calculated forces, partial phonon DOSs for U and Si are obtained, and the thermal neutron scattering law (TSL) for U 3 Si 2 is finally evaluated. To verify the accuracy of the calculations in the present study, the calculation results are compared with experimental data on the structure and heat capacity of U3Si2 [1], [7], [8], [15].

Geometry Optimization↗
NASA NTRS1974

Design of H2-O2 space shuttle APU. Volume 1: APU design

The H2-O2 space shuttle auxiliary power unit (APU) program is a NASA-Lewis effort aimed at hardware demonstration of the technology required for potential use on the space shuttle. It has been shown that a hydrogen-oxygen power unit (APU) system is an attractive alternate to the space shuttle baseline hydrazine APU system for minimum weight. It has the capability for meeting many of the heat sink requirements for the space shuttle vehicle, thereby reducing the amount of expendable evaporants required for cooling in the baseline APU. Volume 1 of this report covers preliminary design and analysis of the current reference system and detail design of the test version of this reference system. Combustor test results are also included. Volume 2 contains the results of the analysis of an initial version of the reference system and the computer printouts of system performance. The APU consists of subsystems for propellant feed and conditioning, turbopower, and control. Propellant feed and conditioning contains all heat exchangers, valves, and the combustor. The turbopower subsystem contains a two-stage partial-admission pressure-modulated, 400-hp, 63,000-rpm turbine, a 0-to 4-g lubrication system, and a gearbox with output pads for two hydraulic pumps and an alternator (alternator not included on test unit). The electronic control functions include regulation of speed and system temperatures; and start-and-stop sequences, overspeed (rpm) and temperature limits, failsafe provisions, and automatic shutdown provisions.

Harris, E.↗
NASA NTRS2001

Detection of Chamber Conditioning Through Optical Emission and Impedance Measurements

During oxide etch processes, buildup of fluorocarbon residues on reactor sidewalls can cause run-to-run drift and will necessitate some time for conditioning and seasoning of the reactor. Though diagnostics can be applied to study and understand these phenomena, many of them are not practical for use in an industrial reactor. For instance, measurements of ion fluxes and energy by mass spectrometry show that the buildup of insulating fluorocarbon films on the reactor surface will cause a shift in both ion energy and current in an argon plasma. However, such a device cannot be easily integrated into a processing system. The shift in ion energy and flux will be accompanied by an increase in the capacitance of the plasma sheath. The shift in sheath capacitance can be easily measured by a common commercially available impedance probe placed on the inductive coil. A buildup of film on the chamber wall is expected to affect the production of fluorocarbon radicals, and thus the presence of such species in the optical emission spectrum of the plasma can be monitored as well. These two techniques are employed on a GEC (Gaseous Electronics Conference) Reference Cell to assess the validity of optical emission and impedance monitoring as a metric of chamber conditioning. These techniques are applied to experimental runs with CHF3 and CHF3/O2/Ar plasmas, with intermediate monitoring of pure argon plasmas as a reference case for chamber conditions.

Cruden, Brett A.↗
NASA NTRS2008

Spacecraft Materials in the Space Flight Environment: International Space Station - May 2002 to May 2007

The performance of ISS spacecraft materials and systems on prolonged exposure to the low-Earth orbit (LEO) space flight is reported in this paper. In-flight data, flight crew observations, and the results of ground-based test and analysis directly supporting programmatic and operational decision-making are presented. The space flight environments definitions (both natural and induced) used for ISS design, material selection, and verification testing are shown, in most cases, to be more severe than the actual flight environment accounting for the outstanding performance of ISS as a long mission duration spacecraft. No significant ISS material or system failures have been attributed to spacecraft-environments interactions. Nonetheless, ISS materials and systems performance data is contributing to our understanding of spacecraft material interactions in the spaceflight environment so as to reduce cost and risk for future spaceflight projects and programs. Orbital inclination (51.6o) and altitude (nominally near 360 km) determine the set of natural environment factors affecting the functional life of materials and systems on ISS. ISS operates in an electrically conducting environment (the F2 region of Earth s ionosphere) with well-defined fluxes of atomic oxygen, other charged and neutral ionospheric plasma species, solar UV, VUV, and x-ray radiation as well as galactic cosmic rays, trapped radiation, and solar cosmic rays (1-4). The LEO micrometeoroid and orbital debris environment is an especially important determinant of spacecraft design and operations (5, 6). The magnitude of several environmental factors varies dramatically with latitude and longitude as ISS orbits the Earth (1-4). The high latitude orbital environment also exposes ISS to higher fluences of trapped energetic electrons, auroral electrons, solar cosmic rays, and galactic cosmic rays (1-4) than would be the case in lower inclination orbits, largely as a result of the overall shape and magnitude of the geomagnetic field (1-4). As a result, ISS exposure to many environmental factors can vary dramatically along a particular orbital ground track, and from one ground track to the next, during any 24-hour period.

Golden, John↗
NASA NTRS2012

Mineralogical Studies of a Highly O-17-Depleted and an O-17-Rich Presolar Grain from the Acfer 094 Meteorite

Silicate grains are the most abundant condensate around O-rich evolved stars, including red giants, supernovae (SNe) and binary systems. These grains have been identified in abundance in primitive meteorites and interplanetary dust particles [1,2]. Astronomical observations of the silicate spectroscopic features around circumstellar disks indicate that most silicates are amorphous olivine-like grains, though some sources show a large crystalline portion [3]. Fewer astronomical observations of SN and nova silicates exist, but amorphous Mg-rich grains predominate [4,5]. The laboratory analysis of presolar silicates by transmission electron microscopy (TEM) offers more details on the structure and chemistry of individual grains. These studies provide information on the physical and chemical conditions of the parent stellar atmosphere during grain condensation. Moreover, be-cause silicates are susceptible to secondary alteration, processing events succeeding condensation can be traced. Thus far, similar microstructures have been observed for silicates that condensed in SN outflows and in the envelopes of asymptotic giant branch (AGB) stars, but not as many of the comparatively rare SN grains have been analyzed. Here we examine the mineralogies of two presolar silicate grains having different origins.

Nguyen, A. N.↗
DOE OSTI2022

Kink mechanism in Cu/Nb nanolaminates explored by $\mathcal{in}$ $\mathcal{situ}$ pillar compression

We report Nano metallic laminates (NMLs) exhibit different failure modes depending on the loading conditions due to their mechanical anisotropies. Kinking is a typical failure mode in many NMLs compressed along a layer-parallel direction. However, a detailed description of the microstructure evolution during kink band (KB) formation and an in-depth understanding of the formation mechanisms are lacking. In this work, the KB process is investigated in Cu/Nb NMLs by in situ micro pillar compression in the scanning electron microscope (SEM) along a layer-parallel direction. Post-mortem S/TEM and transmission Kikuchi diffraction (TKD) analyses show that kink banding leads to significant microstructure changes characterized by an accumulation of geometrically necessary dislocations (GNDs) and of tilt geometrically necessary boundaries (GNBs) near KB boundaries (KBBs). The distinct microstructure evolution implies that KB formation is facilitated by the inhomogeneous microstructures resulting in constrained deformation modes. Specifically, dislocations active on slip planes nearly parallel to the interfaces make a major contribution to kink evolution after the onset of kinking. Once layer-parallel slip systems are activated, preexisting lattice dislocations and dislocations nucleating from interfaces will accumulate as GNDs near KBBs via the stochastic storage of lattice dislocations that have certain Burgers vectors. GNDs can further transform into GNBs via cross-slip and climb driven processes near the KBB. Furthermore, GNBs near KBBs can grow by incorporating more GNDs or by coalescence to accommodate the KB evolution. We further hypothesize that microstructural perturbations and their ensuing stresses can initiate KB formation in Cu/Nb NMLs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Antibacterial ADP-ribosyl cyclase toxins inhibit bacterial growth by rapidly depleting NAD(P) +

In metazoans, enzymes belonging to the bifunctional ADP-ribosyl cyclase/cyclic ADP-ribose (cADPr) hydrolase family regulate diverse cellular processes by synthesizing and hydrolyzing the intracellular second messenger cADPr, derived from the electron carrier NAD+. However, bacterial enzymes belonging to this family have not been characterized. Here, we identify a bacterial ADP-ribosyl cyclase that is associated with the type VII secretion system and functions as an antibacterial toxin. This enzyme, which we name Tac1, inhibits bacterial growth by rapidly hydrolyzing NAD+ and NADP+. We determine the X-ray crystal structure of Tac1 to a resolution of 1.4 Å, which reveals that this protein adopts the core catalytic fold of metazoan ADP-ribosyl cyclase enzymes such as CD38. Using a combination of biochemical and mutagenesis approaches, we identify catalytic residues within the active site of Tac1, which are responsible for the formation of a cADPr catalytic intermediate and subsequent hydrolysis of this intermediate into linear ADP-ribose. A bioinformatic analysis reveals that Tac1 is the founding member of a widespread family of bacterial ADP-ribosyl cyclase enzymes, many of which are associated with interbacterial conflict systems. We also identify enzymes in this family that are not associated with biological conflict systems and demonstrate that they produce cADPr as their major product rather than linear ADP-ribose, suggesting that these enzymes serve a biological function distinct from interbacterial antagonism. Together, these findings demonstrate that ADP-ribosyl cyclase/cADPr hydrolase enzymes function as toxins in diverse bacterial conflict systems and suggest that cADPr may play a previously overlooked role in bacterial physiology.

Colautti, Jake↗
DOE OSTI2024

Quantifying carrier density in monolayer MoS 2 by optical spectroscopy

The successful design and device integration of nanoscale heterointerfaces hinges upon precise manipulation of both ground- and excited-state charge carrier (electron and hole) densities. However, it is particularly challenging to quantify these charge carrier densities in nanoscale materials, leading to uncertainties in the mechanisms of many carrier density-dependent properties and processes. Here, we demonstrate a method that utilizes steady-state and transient absorption spectroscopies to correlate monolayer MoS 2 electron density with the easily measured metric of excitonic optical absorption quenching in a variety of mixed-dimensionality s-SWCNT/MoS 2 heterostructures. By employing a 2D phase-space filling model, the resulting correlation elucidates the relationship between charge density, local dielectric environment, and concomitant excitonic properties. The phase-space filling model is also able to describe existing trends from the literature on transistor-based measurements on MoS 2 , WS 2 , and MoSe 2 monolayers that were not previously compared to a physical model, providing additional support for our method and results. The findings provide a pathway to the community for estimating both ground- and excited-state carrier densities in a wide range of TMDC-based systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Radiation exposure and performance of multiple burn LEO-GEO orbit transfer trajectories

Many potential strategies exist for the transfer of spacecraft from low Earth orbit (LEO) to geosynchronous (GEO) orbit. One strategy has generally been utilized, that being a single impulsive burn at perigee and a GEO insertion burn at apogee. Multiple burn strategies were discussed for orbit transfer vehicles (OTVs) but the transfer times and radiation exposure, particularly for potentially manned missions, were used as arguments against those options. Quantitative results concerning the trip time and radiation encountered by multiple burn orbit transfer missions in order to establish the feasibility of manned missions, the vulnerability of electronics, and the shielding requirements are presented. The performance of these multiple burn missions is quantified in terms of the payload and propellant variances from the minimum energy mission transfer. The missions analyzed varied from one to eight perigee burns and ranged from a high thrust, 1 g acceleration, cryogenic hydrogen-oxygen chemical prpulsion system to a continuous burn, 0.001 g acceleration, hydrogen fueled resistojet propulsion system with a trip time of 60 days.

Gorland, S. H.↗
NASA NTRS1985

Radiation exposure and performance of multiple burn LEO-GEO orbit transfer trajectories

Many potential strategies exist for the transfer of spacecraft from low Earth orbit (LEO) to geosynchronous (GEO) orbit. One strategy has generally been utilized, that being a single impulsive burn at perigee and a GEO insertion burn at apogee. Multiple burn strategies were discussed for orbit transfer vehicles (OTVs) but the transfer times and radiation exposure, particularly for potentially manned missions, were used as arguments against those options. Quantitative results concerning the trip time and radiation encountered by multiple burn orbit transfer missions in order to establish the feasibility of manned missions, the vulnerability of electronics, and the shielding requirements are presented. The performance of these multiple burn missions is quantified in terms of the payload and propellant variances from the minimum energy mission transfer. The missions analyzed varied from one to eight perigee burns and ranged from a high thrust, 1 g, acceleration, cryogenic hydrogen-oxygen chemical propulsion system for a continuous burn, 0.001 g acceleration, hydrogen, fueled resistojet propulsion system with a trip time of 60 days.

Gorland, S. H.↗
NASA NTRS2004

Application of Simulated Annealing and Related Algorithms to TWTA Design

Simulated Annealing (SA) is a stochastic optimization algorithm used to search for global minima in complex design surfaces where exhaustive searches are not computationally feasible. The algorithm is derived by simulating the annealing process, whereby a solid is heated to a liquid state and then cooled slowly to reach thermodynamic equilibrium at each temperature. The idea is that atoms in the solid continually bond and re-bond at various quantum energy levels, and with sufficient cooling time they will rearrange at the minimum energy state to form a perfect crystal. The distribution of energy levels is given by the Boltzmann distribution: as temperature drops, the probability of the presence of high-energy bonds decreases. In searching for an optimal design, local minima and discontinuities are often present in a design surface. SA presents a distinct advantage over other optimization algorithms in its ability to escape from these local minima. Just as high-energy atomic configurations are visited in the actual annealing process in order to eventually reach the minimum energy state, in SA highly non-optimal configurations are visited in order to find otherwise inaccessible global minima. The SA algorithm produces a Markov chain of points in the design space at each temperature, with a monotonically decreasing temperature. A random point is started upon, and the objective function is evaluated at that point. A stochastic perturbation is then made to the parameters of the point to arrive at a proposed new point in the design space, at which the objection function is evaluated as well. If the change in objective function values (Delta)E is negative, the proposed new point is accepted. If (Delta)E is positive, the proposed new point is accepted according to the Metropolis criterion: rho((Delta)f) = exp((-Delta)E/T), where T is the temperature for the current Markov chain. The process then repeats for the remainder of the Markov chain, after which the temperature is decremented and the process repeats. Eventually (and hopefully), a near-globally optimal solution is attained as T approaches zero. Several exciting variants of SA have recently emerged, including Discrete-State Simulated Annealing (DSSA) and Simulated Tempering (ST). The DSSA algorithm takes the thermodynamic analogy one step further by categorizing objective function evaluations into discrete states. In doing so, many of the case-specific problems associated with fine-tuning the SA algorithm can be avoided; for example, theoretical approximations for the initial and final temperature can be derived independently of the case. In this manner, DSSA provides a scheme that is more robust with respect to widely differing design surfaces. ST differs from SA in that the temperature T becomes an additional random variable in the optimization. The system is also kept in equilibrium as the temperature changes, as opposed to the system being driven out of equilibrium as temperature changes in SA. ST is designed to overcome obstacles in design surfaces where numerous local minima are separated by high barriers. These algorithms are incorporated into the optimal design of the traveling-wave tube amplifier (TWTA). The area under scrutiny is the collector, in which it would be ideal to use negative potential to decelerate the spent electron beam to zero kinetic energy just as it reaches the collector surface. In reality this is not plausible due to a number of physical limitations, including repulsion and differing levels of kinetic energy among individual electrons. Instead, the collector is designed with multiple stages depressed below ground potential. The design of this multiple-stage collector is the optimization problem of interest. One remaining problem in SA and DSSA is the difficulty in determining when equilibrium has been reached so that the current Markov chain can be terminated. It has been suggested in recent literature that simulating the thermodynamic properties opecific heat, entropy, and internal energy from the Boltzmann distribution can provide good indicators of having reached equilibrium at a certain temperature. These properties are tested for their efficacy and implemented in SA and DSSA code with respect to TWTA collector optimization.

Radke, Eric M.↗
NASA NTRS2011

Improve Data Mining and Knowledge Discovery Through the Use of MatLab

Data mining is widely used to mine business, engineering, and scientific data. Data mining uses pattern based queries, searches, or other analyses of one or more electronic databases/datasets in order to discover or locate a predictive pattern or anomaly indicative of system failure, criminal or terrorist activity, etc. There are various algorithms, techniques and methods used to mine data; including neural networks, genetic algorithms, decision trees, nearest neighbor method, rule induction association analysis, slice and dice, segmentation, and clustering. These algorithms, techniques and methods used to detect patterns in a dataset, have been used in the development of numerous open source and commercially available products and technology for data mining. Data mining is best realized when latent information in a large quantity of data stored is discovered. No one technique solves all data mining problems; challenges are to select algorithms or methods appropriate to strengthen data/text mining and trending within given datasets. In recent years, throughout industry, academia and government agencies, thousands of data systems have been designed and tailored to serve specific engineering and business needs. Many of these systems use databases with relational algebra and structured query language to categorize and retrieve data. In these systems, data analyses are limited and require prior explicit knowledge of metadata and database relations; lacking exploratory data mining and discoveries of latent information. This presentation introduces MatLab(R) (MATrix LABoratory), an engineering and scientific data analyses tool to perform data mining. MatLab was originally intended to perform purely numerical calculations (a glorified calculator). Now, in addition to having hundreds of mathematical functions, it is a programming language with hundreds built in standard functions and numerous available toolboxes. MatLab's ease of data processing, visualization and its enormous availability of built in functionalities and toolboxes make it suitable to perform numerical computations and simulations as well as a data mining tool. Engineers and scientists can take advantage of the readily available functions/toolboxes to gain wider insight in their perspective data mining experiments.

Shaykhian, Gholam Ali↗
NASA NTRS2011

Improve Data Mining and Knowledge Discovery through the use of MatLab

Data mining is widely used to mine business, engineering, and scientific data. Data mining uses pattern based queries, searches, or other analyses of one or more electronic databases/datasets in order to discover or locate a predictive pattern or anomaly indicative of system failure, criminal or terrorist activity, etc. There are various algorithms, techniques and methods used to mine data; including neural networks, genetic algorithms, decision trees, nearest neighbor method, rule induction association analysis, slice and dice, segmentation, and clustering. These algorithms, techniques and methods used to detect patterns in a dataset, have been used in the development of numerous open source and commercially available products and technology for data mining. Data mining is best realized when latent information in a large quantity of data stored is discovered. No one technique solves all data mining problems; challenges are to select algorithms or methods appropriate to strengthen data/text mining and trending within given datasets. In recent years, throughout industry, academia and government agencies, thousands of data systems have been designed and tailored to serve specific engineering and business needs. Many of these systems use databases with relational algebra and structured query language to categorize and retrieve data. In these systems, data analyses are limited and require prior explicit knowledge of metadata and database relations; lacking exploratory data mining and discoveries of latent information. This presentation introduces MatLab(TradeMark)(MATrix LABoratory), an engineering and scientific data analyses tool to perform data mining. MatLab was originally intended to perform purely numerical calculations (a glorified calculator). Now, in addition to having hundreds of mathematical functions, it is a programming language with hundreds built in standard functions and numerous available toolboxes. MatLab's ease of data processing, visualization and its enormous availability of built in functionalities and toolboxes make it suitable to perform numerical computations and simulations as well as a data mining tool. Engineers and scientists can take advantage of the readily available functions/toolboxes to gain wider insight in their perspective data mining experiments.

Shaykahian, Gholan Ali↗
DOE OSTI2023

Chaotic and integrable magnetic fields in one-dimensional hybrid Vlasov–Maxwell equilibria

The construction of kinetic equilibrium states is important for studying stability and wave propagation in collisionless plasmas. Thus, many studies over the past decades have been focused on calculating Vlasov–Maxwell equilibria using analytical and numerical methods. However, the problem of kinetic equilibrium of hybrid models is less studied, and self-consistent treatments often adopt restrictive assumptions ruling out cases with irregular and chaotic behaviour, although such behaviour is observed in spacecraft observations of space plasmas. In this paper, we develop a one-dimensional (1-D), quasineutral, hybrid Vlasov–Maxwell equilibrium model with kinetic ions and massless fluid electrons and derive associated solutions. The model allows for an electrostatic potential that is expressed in terms of the vector potential components through the quasineutrality condition. The equilibrium states are calculated upon solving an inhomogeneous Beltrami equation that determines the magnetic field, where the inhomogeneous term is the current density of the kinetic ions and the homogeneous term represents the electron current density. We show that the corresponding 1-D system is Hamiltonian, with position playing the role of time, and its trajectories have a regular, periodic behaviour for ion distribution functions that are symmetric in the two conserved particle canonical momenta. For asymmetric distribution functions, the system is nonintegrable, resulting in irregular and chaotic behaviour of the fields. The electron current density can modify the magnetic field phase space structure, inducing orbit trapping and the organization of orbits into large islands of stability. Thus, the electron contribution can be responsible for the emergence of localized electric field structures that induce ion trapping. We also provide a paradigm for the analytical construction of hybrid equilibria using a rotating two-dimensional harmonic oscillator Hamiltonian, enabling the calculation of analytic magnetic fields and the construction of the corresponding distribution functions in terms of Hermite polynomials.

Kaltsas, Dimitrios A. (ORCID:0000000300769015)↗
DOE OSTI2020

Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H 2 Desorption from and CH 4 Dissociation on Cu(111)

Embedded (emb-) correlated wavefunction (CW) theory enables accurate assessments of both ground- and excited-state reaction mechanisms involved in heterogeneous catalysis. Embedded multireference second-order perturbation theory (emb-MRPT2) based on reference wavefunctions generated via embedded complete active space self-consistent field (emb-CASSCF) theory is currently state-of-the-art. However, the factorial scaling of CASSCF limits the size of active space and the complexity of systems that can be studied. In this work, we assess the efficacy of an alternative CW method, adaptive sampling configuration interaction (ASCI)–which enables large active spaces to be used–for studying surface reactions. We couple ASCI with density functional embedding theory (DFET) and benchmark its performance for two reactions: H 2 desorption from and CH 4 dissociation on the Cu(111) surface. Unlike embedded complete active space second-order perturbation theory (emb-CASPT2) that accurately reproduces a measured H 2 desorption barrier, embedded ASCI, using a very large active space (though one that still comprises a small portion of the full set of orbitals) fails to do so. Adding an extra correlation term from embedded Møller–Plesset second-order perturbation theory (emb-MP2) improves the desorption barrier and endothermicity predictions. Thus, the inaccuracy of embedded ASCI comes from the missing dynamic correlation from the many other electrons and orbitals not included in the active space. For CH 4 dissociation, again embedded ASCI overestimates the dissociation barrier compared to emb-CASPT2 predictions. Adding dynamic correlation from emb-MP2 helps correct the barrier. However, this composite approach suffers from double counting of correlation within embedded ASCI followed by emb-MP2 calculations. We therefore conclude that the state-of-the-art emb-MRPT2 based on reference wavefunctions generated via emb-CASSCF remains the method of choice for studying surface reactions. emb-ASCI is useful when large active spaces beyond the limit of emb-CASSCF are essential, such as to study complex surface reactions with significant multiconfigurational character (static correlation) but weak dynamic correlation.

08 HYDROGEN↗