Search NASA⌕ Search

SEARCH · Search NASA

Results for “Microscopic simulation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 307 records · Page 17

Real-space observation of the dissociation of a transition metal complex and its concurrent energy redistribution

Mechanistic insights into photodissociation dynamics of transition metal carbonyls, like Fe(CO) 5 , are fundamental for understanding active catalytic intermediates. Although extensively studied, the structural dynamics of these systems remain elusive. Using ultrafast X-ray scattering, we uncover the photochemistry of Fe(CO) 5 in real space and time, observing synchronous oscillations in atomic pair distances, followed by a prompt rotating CO release preferentially in the axial direction. This behavior aligns with simulations, reflecting the interplay between the axial Fe-C distances’ potential energy landscape and non-adiabatic transitions between metal-to-ligand charge-transfer states. Additionally, we characterize a secondary delayed CO release associated with a reduction of Fe-C steady state distances and structural dynamics of the formed Fe(CO) 4 . Our results quantify energy redistribution across vibration, rotation, and translation degrees of freedom, offering a microscopic view of complex structural dynamics, enhancing our grasp on Fe(CO) 5 photodissociation, and advancing our understanding of transition metal catalytic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cometary Dust Characteristics: Comparison of Stardust Craters with Laboratory Impacts

Aluminium foils exposed to impact during the passage of the Stardust spacecraft through the coma of comet Wild 2 have preserved a record of a wide range of dust particle sizes. The encounter velocity and dust incidence direction are well constrained and can be simulated by laboratory shots. A crater size calibration programme based upon buckshot firings of tightly constrained sizes (monodispersive) of glass, polymer and metal beads has yielded a suite of scaling factors for interpretation of the original impacting grain dimensions. We have now extended our study to include recognition of particle density for better matching of crater to impactor diameter. A novel application of stereometric crater shape measurement, using paired scanning electron microscope (SEM) images has shown that impactors of differing density yield different crater depth/diameter ratios. Comparison of the three-dimensional gross morphology of our experimental craters with those from Stardust reveals that most of the larger Stardust impacts were produced by grains of low internal porosity.

Kearsley, A. T.↗

Electron-irradiation induced creep in amorphous alloys

Electron-irradiation induced creep rates in amorphous alloys, a-SiO2, Fe79B16Si5, Cu60Ta40, and Cu50Ti50, were measured at room temperature using a miniaturized beam-bending apparatus within a transmission electron microscope operated at 200 keV. The creep rates of these amorphous samples increased nearly linearly with both e-beam current density and applied stress, while a reference crystalline (c-)SiO2 sample failed to creep under the same conditions. The irradiation induced creep compliance of a-SiO2 was ~ 15 times larger than that of Fe79B16Si5 and over 1,000 times larger than that of the two Cu alloys. Molecular dynamics computer simulations were employed to simulate electron irradiation induced creep using interatomic potentials representing amorphous Cu75Zr25, Ni80P20, and SiO2 as model systems. The irradiation induced creep compliances calculated for Cu75Zr25 during 200 keV electron irradiation provided good quantitative agreement with the two Cu-based alloys, but that for a-SiO2 was ~ 180 times too small. These results indicate that unlike neutron or ion-beam induced creep in a-SiO2, creep under electron irradiation is dominated by the effects of ionization owing largely to the far higher ratio of electronic stopping to nuclear stopping for electrons than for ions.

36 MATERIALS SCIENCE↗

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗

Small Particle Response to Fluid Motion using Tethered Particles to Simulate Microgravity

This paper reports on ground based work conducted to support the Spaceflight Definition project SHIVA (Spaceflight Holography Investigation in a Virtual Apparatus). SHIVA will advance our understanding of the movement of a particle in a fluid. Gravity usually dominates the equations of motion, but in microgravity as well as on earth other terms can become important. Before two members of our team found an analytical solution of the equations, numerical methods and/or neglecting terms were required. The general solution predicts that the usually neglected history term becomes important when the characteristic viscous time is in the same order as the vibration period and peaks when the two times are equal. In this case three force terms, the Stokes drag, the added mass, and the history drag must all be included in predicting particle movement. We also developed diagnostic recording methods using holography to save all of the particle field data, allowing the experiment to essentially be transferred from space back to earth in what we call the "virtual apparatus". Using state-of-the-art methods in holography we will quantify the three-dimensional motion of sets of particles, allowing us to test and apply the new analytical solutions. The motion of particles up to 4 mm in diameter in a fluid that oscillates at frequencies up to 100 Hz with amplitudes up to 200 microns is being examined. Ground studies to support the flight development program have employed various schemes to simulate microgravity. One of the most reliable and meaningful methods uses spheres tethered to a fine hair suspended in the fluid. We have also investigated particles with nearly neutral buoyancy. Recordings are made at the peak amplitudes of vibration of the cell providing a measure of the ratio of fluid to particle amplitude. The experiment requires precise location of the particle at the time of recording. The hologram of the particle provides microscopic images of the particle that are used for finding the position with an accuracy of a few microns. To make the experiment more versatile, the spaceflight system will record holograms both on film and electronically. The electronic holograms can be downlinked providing real time data. Results of the ground experiments, the flight experiment design, and data analysis procedures are reported.

Trolinger, J. D.↗

Small Particle Response to Fluid Motion using Tethered Particles to Simulate Microgravity

This paper reports on ground based work conducted to support the Spaceflight Definition project SHIVA (Spaceflight Holography Investigation in a Virtual Apparatus). SHIVA will advance our understanding of the movement of a particle in a fluid. Gravity usually dominates the equations of motion, but in microgravity as well as on earth other terms can become important. Before two members of our team found an analytical solution of the equations, numerical methods and/or neglecting terms were required. The general solution predicts that the usually neglected history term becomes important when the characteristic viscous time is in the same order as the vibration period and peaks when the two times are equal. In this case three force terms, the Stokes drag, the added mass, and the history drag must all be included in predicting particle movement. We also developed diagnostic recording methods using holography to save all of the particle field data, allowing the experiment to essentially be transferred from space back to earth in what we call the "virtual apparatus". Using state-of-the-art methods in holography we will quantify the three-dimensional motion of sets of particles, allowing us to test and apply the new analytical solutions. The motion of particles up to 4 mm in diameter in a fluid that oscillates at frequencies up to 100 Hz with amplitudes up to 200 microns is being examined. Ground studies to support the flight development program have employed various schemes to simulate microgravity. One of the most reliable and meaningful methods uses spheres tethered to a fine hair suspended in the fluid. We have also investigated particles with nearly neutral buoyancy. Recordings are made at the peak amplitudes of vibration of the cell providing a measure of the ratio of fluid to particle amplitude. The experiment requires precise location of the particle at the time of recording. The hologram of the particle provides microscopic images of the particle that are used for finding the position with an accuracy of a few microns. To make the experiment more versatile, the spaceflight system will record holograms both on film and electronically. The electronic holograms can be downlinked providing real time data. Results of the ground experiments, the flight experiment design, and data analysis procedures are reported.

Trolinger, J. D.↗

Dislocation Content Measured Via 3D HR-EBSD Near a Grain Boundary in an AlCu Oligocrystal

Interactions between dislocations and grain boundaries are poorly understood and crucial to mesoscale plasticity modeling. Much of our understanding of dislocation-grain boundary interaction comes from atomistic simulations and TEM studies, both of which are extremely limited in scale. High angular resolution EBSD-based continuum dislocation microscopy provides a way of measuring dislocation activity at length scales and accuracies relevant to crystal plasticity, but it is limited as a two-dimensional technique, meaning the character of the grain boundary and the complete dislocation activity is difficult to recover. However, the commercialization of plasma FIB dual-beam microscopes have made 3D EBSD studies all the more feasible. The objective of this work is to apply high angular resolution cross correlation EBSD to a 3D EBSD data set collected by serial sectioning in a FIB to characterize dislocation interaction with a grain boundary. Three dimensional high angular resolution cross correlation EBSD analysis was applied to an AlCu oligocrystal to measure dislocation densities around a grain boundary. Distortion derivatives associated with the plasma FIB serial sectioning were higher than expected, possibly due to geometric uncertainty between layers. Future work will focus on mitigating the geometric uncertainty and examining more regions of interest along the grain boundary to glean information on dislocation-grain boundary interaction.

Ruggles, Timothy↗

Investigating the impact of higher-order phase transitions in binary neutron-star mergers

In this paper we investigate quark deconfinement in neutrons stars and their mergers, focusing on the effects of higher orders for the phase transition between hadronic and quark matter. The different descriptions we use to describe matter microscopically contain varying particle degrees of freedom, including nucleons, hyperons, Delta baryons, and light and strange quarks. We use tabulated equations of state from the CompOSE database in which the quark deconfinement phase transition is described as being first order, and then smooth it out by introducing a percolation, replacing the single first-order phase transition with two transitions of second or third order. We then perform binary neutron-star merger simulations using these new equations of state, focusing on groups of binaries with the same single-star mass, radius, and tidal deformability, but different equations of state. Here, we go on to discuss differences in their evolution, and the ramifications for interpreting future gravitational wave observations and the potential to learn about dense matter.

79 ASTRONOMY AND ASTROPHYSICS↗

Application of Self Nulling Eddy Current Probe Technique to the Detection of Fatigue Crack Initiation and Control of Test Procedures

A major part of fracture mechanics is concerned with studying the initiation and propagation of fatigue cracks. This typically requires constant monitoring of crack growth during fatigue cycles and the knowledge of the precise location of the crack tip at any given time. One technique currently available for measuring fatigue crack length is the Potential Drop method. The method, however, may be inaccurate if the direction of crack growth deviates considerably from what was assumed initially or the curvature of the crack becomes significant. Another popular approach is to optically view the crack using a high magnification microscope, but this entails a person constantly monitoring it. The present proposed technique uses an automated scheme, in order to eliminate the need for a person to constantly monitor the experiment. Another technique under development elsewhere is to digitize an optical image of the test specimen surface and then apply a pattern recognition algorithm to locate the crack tip. A previous publication showed that the self nulling eddy current probe successfully tracked a simulated crack in an aluminum sample. This was the impetus to develop an online real time crack monitoring system. An automated system has been developed which includes a two axis scanner mounted on the tensile testing machine, the probe and its instrumentation and a personal computer (PC) to communicate and control all the parameters. The system software controls the testing parameters as well as monitoring the fatigue crack as it propagates. This paper will discuss the experimental setup in detail and demonstrate its capabilities. A three dimensional finite element model is utilized to model the magnetic field distribution due to the probe and how the probe voltage changes as it scans the crack. Experimental data of the probe for different samples under zero load, static load and high cycle fatigue load will be discussed. The final section summarizes the major accomplishments of the present work, the elements of the future R&D needs and the advantages and disadvantages of using this system in the laboratory and field.

Namkung, M.↗

Data Collected During the Post-Flight Survey of Micrometeoroid and Orbital Debris Impact Features on the Hubble Wide Field Planetary Camera 2

Over a period of five weeks during the summer of 2009, personnel from the NASA's Orbital Debris Program Office and Meteoroid Environment Office performed a post-flight examination of the Hubble Space Telescope (HST) Wide Field Planetary Camera 2 (WFPC-2) radiator. The objective was to record details about all micrometeoroid and orbital debris (MMOD) impact features with diameters of 300 micron and larger. The WFPC-2 was located in a clean room at NASA's Goddard Space Flight Center. Using a digital microscope, the team examined and recorded position, diameter, and depth information for each of 685 craters. Taking advantage of the digital microscope's data storage and analysis features, the actual measurements were extracted later from the recorded images, in an office environment at the Johnson Space Center. Measurements of the crater include depth and diameter. The depth was measured from the undisturbed paint surface to the deepest point within the crater. Where features penetrate into the metal, both the depth in metal and the paint thickness were measured. In anticipation of hypervelocity tests and simulations, several diameter measurements were taken: the spall area, the area of any bare metal, the area of any discolored ("burned") metal, and the lips of the central crater. In the largest craters, the diameter of the crater at the surface of the metal was also measured. The location of each crater was recorded at the time of inspection. This paper presents the methods and results of the crater measurement effort, including the size and spatial distributions of the impact features. This effort will be followed by taking the same measurements from hypervelocity impact targets simulating the WFPC-2 radiator. Both data sets, combined with hydrocode simulation, will help validate or improve the MMOD environment in low Earth orbit.

Opiela, J. N.↗

Neonatal rat heart cells cultured in simulated microgravity

In vitro characteristics of cardiac cells cultured in simulated microgravity are reported. Tissue culture methods performed at unit gravity constrain cells to propagate, differentiate, and interact in a two dimensional (2D) plane. Neonatal rat cardiac cells in 2D culture organize predominantly as bundles of cardiomyocytes with the intervening areas filled by non-myocyte cell types. Such cardiac cell cultures respond predictably to the addition of exogenous compounds, and in many ways they represent an excellent in vitro model system. The gravity-induced 2D organization of the cells, however, does not accurately reflect the distribution of cells in the intact tissue. We have begun characterizations of a three-dimensional (3D) culturing system designed to mimic microgravity. The NASA designed High-Aspect-Ratio-Vessel (HARV) bioreactors provide a low shear environment which allows cells to be cultured in static suspension. HARV-3D cultures were prepared on microcarrier beads and compared to control-2D cultures using a combination of microscopic and biochemical techniques. Both systems were uniformly inoculated and medium exchanged at standard intervals. Cells in control cultures adhered to the polystyrene surface of the tissue culture dishes and exhibited typical 2D organization. Cells in cultured in HARV's adhered to microcarrier beads, the beads aggregated into defined clusters containing 8 to 15 beads per cluster, and the clusters exhibited distinct 3D layers: myocytes and fibroblasts appeared attached to the surfaces of beads and were overlaid by an outer cell type. In addition, cultures prepared in HARV's using alternative support matrices also displayed morphological formations not seen in control cultures. Generally, the cells prepared in HARV and control cultures were similar, however, the dramatic alterations in 3D organization recommend the HARV as an ideal vessel for the generation of tissue-like organizations of cardiac cells in simulated microgravity.

Akins, Robert E.↗

Computer Modeling of the Thermal Conductivity of Cometary Ice

The main objective of this research was to estimate the thermal conductivity of cometry ices from computer simulations of model amorphous ices. This was divided into four specific tasks: (1) Generating samples of amorphous water ices at different microporosities; (2) Comparing the resulting molecular structures of the ices with experimental results, for those densities where data was available; (3) Calculating the thermal conductivities of liquid water and bulk amorphous ices and comparing these results with experimentally determined thermal conductivities; and (4) Investigating how the thermal conductivity of amorphous ice depends upon the microscopic porosity of the samples. The thermal conductivity was found to be only weakly dependent on the microstructure of the amorphous ice. In general, the amorphous ices were found to have thermal conductivities of the same order of magnitude as liquid water. This is in contradiction to recent experimental estimates of the thermal conductivity of amorphous ice, and it is suggested that the extremely low value obtained experimentally is due to larger-scale defects in the ice, such as cracks, but it is not an intrinsic property of the bulk amorphous ice.

Bunch, Theodore E.↗

Cytogenetic analyses of peripheral lymphocytes subjected to simulated solar flare radiation

Solar flare protons share many radiological health characteristics of the inner Van Allen Belt protons, and both types of radiation pose serious dangers to a number of missions planned. It is appropriate to evaluate crew dose determination procedures in terms of the type of radiation responsible for the major part of the projected exposure, i.e., protons in the neighborhood of 100 MeV. Monitoring chromosome abnormalities in peripheral lymphocytes is one method to determine an individual's accumulated radiation dosage. Cell culture and harvest is a relatively simple procedure and is well within the capabilities of a station health facility, but the evaluation of prepared microscopic slides is a time consuming and subjective procedure. This project is part of an effort to demonstrate the utility of automated image processing and evaluation procedures in expediting dose evaluation. The initial goal of this project is to produce a set of reference chromosome spreads produced from control lymphocytes and from lymphocytes exposed in whole blood to protons or gamma rays. The results of manual and automated aberration scoring will ultimately be compared to test for systematic differences between the two evaluation procedures and between the two radiation qualities. Proton irradiations are performed at the University of Texas Health Science Center at Houston Cyclotron Facility. Proton dosimetry is supplemented by TLD packets from and by assay of short-lived proton activation products in the irradiation blood samples.

Prichard, H. M.↗

Radiation Response of Ga 2 O 3 MOSFETs Probed via Focused Particle Beams

Gallium Oxide (Ga 2 O 3 ), particularly in its β-phase, is attracting lots of interest for high-power and high-voltage electronics due to its wide bandgap, high breakdown field, and thermal stability. This study investigates the radiation response of Ga 2 O 3 Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs) under Total Ionizing Dose (TID) and Displacement Damage (DD) conditions, which are critical for applications in radiation environments. Utilizing a dual-beam Focused Ion Beam and Scanning Electron Microscope setup, microscale analysis of radiation effects on individual devices is performed. The findings reveal distinct behaviors under TID and DD + TID conditions, with TID leading to threshold voltage shifts due to trapped charges, while DD results in decreased drive current attributed to increased carrier scattering from lattice defects. Notably, it is demonstrated that the TID effect can be mitigated through dynamic threshold voltage adjustments and that the predicted TID from ions calculated by Monte Carlo simulations overestimates actual TID due to unaccounted charge yield effects. In conclusion, this research enhances the understanding of Ga2O3 MOSFETs' performance in harsh radiation environments, providing insights for the design of robust electronic devices for space and nuclear applications.

MOSFET↗

KTaO 3 -Based Supercurrent Diode

The supercurrent diode effect (SDE), characterized by nonreciprocal critical currents, represents a promising building block for future dissipationless electronics and quantum circuits. Realizing SDE requires breaking both time-reversal and inversion symmetry in the device. Here we use conductive atomic force microscope (c-AFM) lithography to pattern reconfigurable superconducting weak links (WLs) at the LaAlO 3 /KTaO 3 (LAO/KTO) interface. By deliberately engineering the WL geometry at the nanoscale, we realize SDE in these devices in the presence of modest out-of-plane magnetic fields. The SDE polarity can be reversed by simply changing the WL position, and the rectification efficiency reaches up to 13% under optimal magnetic field conditions. Time-dependent Ginzburg–Landau simulations reveal that the observed SDE originates from asymmetric vortex motion in the inversion-symmetry-breaking device geometry. This demonstration of SDE in the LAO/KTO system establishes a versatile platform for investigating and engineering vortex dynamics, forming the basis for engineered quantum circuit elements.

C-AFM lithography↗

Microwave microscope studies of trapped vortex dynamics in superconductors

Trapped vortices in superconductors introduce residual resistance in superconducting radio-frequency (SRF) cavities and disrupt the operation of superconducting quantum and digital electronic circuits. Understanding the detailed dynamics of trapped vortices under oscillating magnetic fields is essential for advancing these technologies. We have developed a near-field magnetic microwave microscope to study the dynamics of a limited number of trapped vortices under the probe when stimulated by a localized rf magnetic field. By measuring the local second-harmonic response (𝑃 2⁢f ) at subfemto-Watt levels, we isolate signals exclusively arising from trapped vortices, excluding contributions from surface defects and Meissner screening currents. Toy models of niobium superconductor hosting vortex pinning sites are introduced and studied with time-dependent Ginzburg-Landau (TDGL) simulations of probe/sample interaction to better understand the measured second-harmonic response. The simulation results demonstrate that the second-harmonic response of trapped vortex motion under a localized rf magnetic field shares key features with the experimental data. Here, this measurement technique provides access to vortex dynamics at the micrometer scale, such as depinning events and spatially resolved pinning properties, as demonstrated in measurements on a niobium film with an antidot flux pinning array.

43 PARTICLE ACCELERATORS↗

Method to Remove Particulate Matter from Dusty Gases at Low Pressures

Future human exploration of Mars will rely on local Martian resources to reduce the mass, cost, and risk of space exploration launched from Earth. NASA's In Situ Resource Utilization (ISRU) Project seeks to produce mission consumables from local Martian resources, such as atmospheric gas. The Martian atmosphere, however, contains dust particles in the 2-to-10 -micrometer range. These dust particles must be removed before the Martian atmospheric gas can be processed. The low pressure of the Martian atmosphere, at 5 to 10 mbars, prevents the development of large voltages required for a standard electrostatic precipitator. If the voltage is increased too much, the corona transitions into a glow/streamer discharge unsuitable for the operation of a precipitator. If the voltage is not large enough, the dust particles are not sufficiently charged and the field is not strong enough to drive the particles to the collector. A method using electrostatic fields has been developed to collect dust from gaseous environments at low pressures, specifically carbon dioxide at pressures around 5 to 10 mbars. This method, commonly known as electrostatic precipitation, is a mature technology in air at one atmosphere. In this case, the high voltages required for the method to work can easily be achieved. However, in carbon dioxide at low pressures, such as those found on Mars, large voltages are not possible. The innovation reported here consists of two concentric cylindrical electrodes set at specific potential difference that generate an electric field that produces a corona capable of imparting an electrostatic charge to the incoming dust particles. The strength of the field is carefully balanced so as to produce a stable charging corona at 5 to 10 mbars, and is also capable of imparting a force to the particles that drives them to the collecting electrode. There are only two possible ways that dust can be removed from Martian atmospheric gas intakes: with this electrostatic precipitator design, and with the use of filters. However, filters require upstream compression of the gas to be treated because the atmospheric pressure on Mars is too close to vacuum to use a vacuum pump downstream to the filter to draw the gas through the filter. The electrostatic precipitator is the best and more efficient solution for this environment. No other precipitator designs have been developed for the environment of Mars due to the challenges of the low atmospheric pressure. Dust particles are charged using corona generation around the high-voltage discharge electrode, which ionizes gas molecules. Since the atmospheric gas intakes for the ISRU processing chambers will likely be cylindrical, cylindrical precipitator geometry was chosen. The electrostatic precipitator design presented here removes simulated Martian dust particles in the required range in a simulated Martian atmospheric environment. The current-voltage (I-V) characteristic curves taken for the nine precipitator configurations at 9 mbars of pressure showed that a cylindrical collecting electrode 7.0 cm in diameter with a concentric positive high voltage electrode 100 m thick provides the best range of voltage and charging corona current. This precipitator design is effective for the size of the dust particles expected in the Martian atmosphere. Mass determination, as well as microscopic images and particle size distributions of dust collected on a silicon wafer placed directly below the precipitator with the field on and off, showed excellent initial results.

Calle, Carlos↗

X-ray microscope for solidification studies

This report covers the second 6 month period for the year March 1, 1994 to February 28, 1995. The material outlined in this semi-annual report continues from the previous semi-annual report. The Fein Focus Inc. x-ray source was delivered in September and coincides with the beginning of the second 6 month effort. As a result, and as outlined in the statement of work, this period was dedicated to the evaluation, testing and calibration of the x-ray source. In addition, in this period the modeling effort was continued and extended by the Tiger series of Monte-Carlo simulation programs for photon and electron interactions with materials obtained from the Oak Ridge RISC Library. Some further calculations were also made with the absorption model.

Kaukler, William↗