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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Test-Free Fracture Toughness

Computational simulation results can give the prediction of damage growth and progression and fracture toughness of composite structures. The experimental data from literature provide environmental effects on the fracture behavior of metallic or fiber composite structures. However, the traditional experimental methods to analyze the influence of the imposed conditions are expensive and time consuming. This research used the CODSTRAN code to model the temperature effects, scaling effects and the loading effects of fiber/braided composite specimens with and without fiber-optic sensors on the damage initiation and energy release rates. The load-displacement relationship and fracture toughness assessment approach is compared with the test results from literature and it is verified that the computational simulation, with the use of established material modeling and finite element modules, adequately tracks the changes of fracture toughness and subsequent fracture propagation for any fiber/braided composite structure due to the change of fiber orientations, presence of large diameter optical fibers, and any loading conditions.

Minnetyan, Levon↗
DOE OSTI2019

Controlling Nanoparticle Orientations in the Self-Assembly of ‘Patchy’ Quantum Dot-Gold Heterostructural Nanocrystals

Self-assembly of nanocrystals is a promising route for creating macroscale materials that derive function from the properties of their nanoscale building blocks. While much progress has been made assembling nanocrystals into different superlattices, controlling the relative orientations of nanocrystals in those lattices remains a challenge. Here, we combine experiments with computer simulations to study the self-assembly of patchy heterostructural nanocrystals (HNCs), consisting of near-spherical quantum dots decorated with regular arrangements of small gold satellites, into close-packed superlattices with pronounced orientational alignment of HNCs. Our simulations indicate that the orientational alignment is caused by van der Waals interactions between gold patches and is sensitive to the interparticle distance in the superlattice. We demonstrate experimentally that the degree and type of orientational alignment can be controlled by changing ligand populations on HNCs. This study provides guidance for the design and fabrication of nanocrystal superlattices with enhanced structural control.

ZHu, Hua↗
NASA NTRS1990

The sheath structure around a negatively charged rocket payload

The sheath structure around a rocket payload charged up to 460 V negative relative to the ambient ionospheric plasma is investigated experimentally and by computer simulations. The experimental results come from the Charge 2 sounding rocket experiment in which the payload was split into two separate sections (mother and daughter) connected with a conducting, insulated tether. In one of the experimental modes, the voltage between the payloads was increased linearly from 0 to 460 V in 2.5 s. A floating probe array was mounted on the mother with probes located 25, 50, 75, and 100 cm from the rocket surface. The internal impedance of the array was smaller than the probe/plasma impedance, which influenced the potential measurements. The measurements contain signatures, resulting from the outward expansion of the ion sheath with increasing negative mother potential. This conclusion is substantiated by computer simulations of space charge limited flow.

Neubert, T.↗
DOE OSTI2024

Computational Modeling, Simulation, and Potential Applications of Optical Stochastic Cooling

With the rising demand for intense particles beams, much research is being conducted in the area of particle beam cooling. One of these methods, called Stochastic Cooling (SC) (developed at CERN in the 1970's), delivered a feedback method to improve the quality and lifetime of circulating proton beams by reducing their 6D phase-space and has been widely implemented in a number of hadron machines. However, traditional stochastic cooling schemes are limited by the bandwidth of microwave frequency systems. Optical Stochastic Cooling (OSC) is a promising extension of the stochastic cooling beam cooling technique. OSC instead uses optical wavelengths which allows for improved control and increased cooling but creates its own technical challenges. This lays out work conducted toward the experimental demonstration of OSC at Fermilab's Integrable Optics Test Accelerator (IOTA) storage ring. This includes the design and characterization of parts of the optical delay system, the development and validation of a high-fidelity computational model of the OSC process, and the investigations into possible applications of the OSC mechanism to advanced beam manipulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Modeling variability in porescale multiphase flow experiments

Microfluidic devices and porescale numerical models are commonly used to study multiphase flow in biological, geological, and engineered porous materials. In this work, we perform a set of drainage and imbibition experiments in six identical microfluidic cells to study the reproducibility of multiphase flow experiments. We observe significant variations in the experimental results, which are smaller during the drainage stage and larger during the imbibition stage. We demonstrate that these variations are due to sub-porescale geometry differences in microcells (because of manufacturing defects) and variations in the boundary condition (i.e.,fluctuations in the injection rate inherent to syringe pumps). Computational simulations are conducted using commercial software STAR-CCM+, both with constant and randomly varying injection rate. Stochastic simulations are able to capture variability in the experiments associated with the varying pump injection rate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1993

The influence of source acceleration on acoustic signals

The effect of aircraft acceleration on acoustic signals is often ignored in both analytical studies and data reduction of flight test measurements. In this study, the influence of source acceleration on acoustic signals is analyzed using computer simulated signals for an accelerating point source. Both rotating and translating sources are considered. Using a known signal allows an assessment of the influence of source acceleration on the received signal. Aircraft acceleration must also be considered in the measurement and reduction of flyover noise. Tracking of the aircraft over an array of microphones enables ensemble averaging of the acoustic signal, thus increasing the confidence in the measured data. This is only valid when both the altitude and velocity remain constant. For an accelerating aircraft, each microphone is exposed to differing flight velocities, Doppler shifts, and smear angles. Thus, averaging across the array in the normal manner is constrained by aircraft acceleration and microphone spacing. In this study computer simulated spectra, containing acceleration, are averaged across a 12 microphone array mimicking a flight test with accelerated profile in which noise data was obtained. Overlapped processing is performed is performed in the flight test measurements in order to alleviate spectral smearing.

Kelly, Jeffrey J.↗
NASA NTRS1997

Peptide Folding and Translocation Across the Water-Membrane Interface

The ability of small peptides to organize at aqueous interfaces was examined by performing a series of large-scale, molecular dynamics computer simulations of several peptides composed of two amino acids, nonpolar leucine (L) and polar glutamine (Q). The peptides differed in size and sequence of the amino acids. Studies on dipeptides LL, LQ, QL and QQ were extended to two heptamers, LQQLLQL and LQLQLQL, designed to maximize interfacial stability of an alpha-helix and a beta-strand, respectively, by exposing polar side chains to water and nonpolar side chains to a nonpolar phase. Finally, a transition of an undecamer, composed entirely of leucine residues, from a disordered structure in water to an alpha-helix in a nonpolar phase representing the interior of the membrane was investigated. Complete folding of a peptide in solution was accomplished for the first time in computer simulations. The simulations revealed several basic principles governing the sequence-dependent organization of peptides at interfaces. Short peptides tend to accumulate at interfaces and acquire ordered structures, providing that they have a proper sequence of polar and nonpolar amino acids. The dominant factor determining the interfacial structure of peptides is the hydrophobic effect, which is manifested at aqueous interfaces as a tendency for polar and nonpolar groups of the solute to segregate into the aqueous and nonpolar phases, respectively. If peptides consist of nonpolar residue's only, they become inserted into the nonpolar phase. As demonstrated by the example of the leucine undecamer, such peptides fold into an alpha-helix as they partition into the nonpolar medium. The folding proceeds through an intermediate, called 3-10-helix, which remains in equilibrium with the alpha-helix. Once in the nonpolar environment, the peptides can readily change their orientation with respect to the interface from parallel to perpendicular, especially in response to local electric fields. The ability of nonpolar peptides to modify both the structure and orientation with respect to the interface from parallel to perpendicular, especially in response to local electric fields. The ability of nonpolar peptides to modify both the structure and orientation with changing external conditions may have provided a simple mechanism of transmitting signals from the environment to the interior of a cell.

Pohorille, Andrew↗
NASA NTRS2000

Shape-dependent control of cell growth, differentiation, and apoptosis: switching between attractors in cell regulatory networks

Development of characteristic tissue patterns requires that individual cells be switched locally between different phenotypes or "fates;" while one cell may proliferate, its neighbors may differentiate or die. Recent studies have revealed that local switching between these different gene programs is controlled through interplay between soluble growth factors, insoluble extracellular matrix molecules, and mechanical forces which produce cell shape distortion. Although the precise molecular basis remains unknown, shape-dependent control of cell growth and function appears to be mediated by tension-dependent changes in the actin cytoskeleton. However, the question remains: how can a generalized physical stimulus, such as cell distortion, activate the same set of genes and signaling proteins that are triggered by molecules which bind to specific cell surface receptors. In this article, we use computer simulations based on dynamic Boolean networks to show that the different cell fates that a particular cell can exhibit may represent a preprogrammed set of common end programs or "attractors" which self-organize within the cell's regulatory networks. In this type of dynamic network model of information processing, generalized stimuli (e.g., mechanical forces) and specific molecular cues elicit signals which follow different trajectories, but eventually converge onto one of a small set of common end programs (growth, quiescence, differentiation, apoptosis, etc.). In other words, if cells use this type of information processing system, then control of cell function would involve selection of preexisting (latent) behavioral modes of the cell, rather than instruction by specific binding molecules. Importantly, the results of the computer simulation closely mimic experimental data obtained with living endothelial cells. The major implication of this finding is that current methods used for analysis of cell function that rely on characterization of linear signaling pathways or clusters of genes with common activity profiles may overlook the most critical features of cellular information processing which normally determine how signal specificity is established and maintained in living cells. Copyright 2000 Academic Press.

Review↗
NASA NTRS2020

Free-Space Optical Communication for CubeSats in Low Lunar Orbit (LLO)

A fine pointing capability has been developed for laser beam pointing to augment body pointing by CubeSats. An application is made to CubeSats in Low Lunar Orbit (LLO), at 100 km. Body pointing was used by Aerospace Corporation for CubeSats in LEO in NASA’s Optical Communications and Sensors Demonstration (OCSD) program. Computer simulations of this fine pointing capability have been applied to the OCSD program. With fine pointing, the spot size on the Earth could be reduced by a factor of eight with a reduction in laser output power by a factor of sixty-four, thereby mitigating the thermal load challenge on the CubeSats. The same reductions in spot size and laser output power can be achieved for CubeSats in LLO. The new method uses laser arrays for fine laser beam pointing and does not use moving parts. It combines a lens system and a VCSEL/Photodetector Array. For these electro-optical systems, reaction times to pointing changes and vibrations are on a nanosecond time scale, much faster than those for mechanical systems. Results from computer simulations will be presented.

Laser beam pointing↗
DOE OSTI2016

Computational Modeling, Simulation and Analysis of the RPI Walthousen Reactor Critical Facility (RCF)

The Walthousen Reactor Critical Facility (RCF), located in Schenectady, New York, is currently owned and operated by Rensselaer Polytechnic Institute (RPI). The facility was originally constructed by the American Locomotive Company (ALCO) for the research and development of small, portable reactors. Originally designed for highly-enriched uranium fuel, the prototype reactor first came online in August 26, 1956, and was transferred to RPI ownership in 1963. Several changes to the reactor's design and operation have been made, the most notable of which was the conversion from high-enriched uranium to low-enriched uranium fuel. The RCF is an open-pool critical assembly that operates at a low power with a license limit of less than 100 watts. This low operating power permits a much greater flexibility in configuration and operation as compared to other research reactors. Because of this, experiments may be designed that would be unfeasible for research reactors that operate at much higher powers. The RCF's functional capabilities provide opportunities to perform several reactor experiments and measurements, such as: core criticality experiments, differential and integral rod worth measurements, moderator temperature coefficient of reactivity calculations, critical rod height and critical water height measurements, etc.. These experiments are regularly performed in conjunction with RPI course-work education and Senior Reactor Operator (SRO) training. The unique capabilities and experiments that may be performed in the RCF are particularly useful for validating certain aspects of computational analysis codes. A computational model of the RCF reactor has been previously generated and validated using the Monte Carlo N-Particle (MCNP) code. For the purpose of future experiments, this model is also being adapted for use with the SHARP Toolset, which includes the PROTEUS neutronics code, the Nek5000 fluid dynamics code, and the Diablo structural mechanics code. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Xenon Gas Separation and Storage using Metal-Organic Frameworks

The global demand for Xe, a noble gas with applications in electronics, lighting, and the medical industry, is expected to rise significantly over the coming decades. However, the low abundance of Xe in the earth’s atmosphere and the costly cryogenic distillation process that is used to obtain Xe commercially via air separation have limited the scale of applications of Xe. A physisorption-based separation using porous materials may be a viable and cost-effective alternative to cryogenic distillation. In particular, metal-organic frameworks (MOFs) have shown promise as highly Xe-selective, porous solids. In this review, we detail the recent advances of MOFs as adsorbents for noble gas adsorption/separation and the role of computer simulation in finding optimal materials for Xe adsorption.

MOFs, Xenon, Krypton↗
DOE OSTI2016

Temperature of maximum density and excess thermodynamics of aqueous mixtures of methanol

In this work, we present a study of representative excess thermodynamic properties of aqueous mixtures of methanol over the complete concentration range, based on extensive computer simulation calculations. In addition to test various existing united atom model potentials, we have developed a new force-field which accurately reproduces the excess thermodynamics of this system. Moreover, we have paid particular attention to the behavior of the temperature of maximum density (TMD) in dilute methanol mixtures. The presence of a temperature of maximum density is one of the essential anomalies exhibited by water. This anomalous behavior is modified in a non-monotonous fashion by the presence of fully miscible solutes that partly disrupt the hydrogen bond network of water, such as methanol (and other short chain alcohols). In order to obtain a better insight into the phenomenology of the changes in the TMD of water induced by small amounts of methanol, we have performed a new series of experimental measurements and computer simulations using various force fields. We observe that none of the force-fields tested capture the non-monotonous concentration dependence of the TMD for highly diluted methanol solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Geometrical structures for radiation biology research as implemented in the TOPAS-nBio toolkit

Computational simulations, such as Monte Carlo track structure simulations, offer a powerful tool for quantitatively investigating radiation interactions within cells. Additionally, the modelling of the spatial distribution of energy deposition events as well as diffusion of chemical free radical species, within realistic biological geometries, can help provide a comprehensive understanding of the effects of radiation on cells. Track structure simulations, however, generally require advanced computing skills to implement. The TOPAS-nBio toolkit, an extension to TOPAS (TOol for PArticle Simulation), aims to provide users with a comprehensive framework for radiobiology simulations, without the need for advanced computing skills. This includes providing users with an extensive library of advanced, realistic, biological geometries ranging from the micrometer scale (e.g. cells and organelles) down to the nanometer scale (e.g. DNA molecules and proteins). Finally, were we present the geometries available in TOPAS-nBio.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Best Practices for Body Temperature Measurement with Infrared Thermography: External Factors Affecting Accuracy

Infrared thermographs (IRTs) are commonly used during disease pandemics to screen individuals with elevated body temperature (EBT). To address the limited research on external factors affecting IRT accuracy, we conducted benchtop measurements and computer simulations with two IRTs, with or without an external temperature reference source (ETRS) for temperature compensation. The combination of an IRT and an ETRS forms a screening thermograph (ST). We investigated the effects of viewing angle (θ, 0–75°), ETRS set temperature (T ETRS , 30–40 °C), ambient temperature (T atm , 18–32 °C), relative humidity (RH, 15–80%), and working distance (d, 0.4–2.8 m). We discovered that STs exhibited higher accuracy compared to IRTs alone. Across the tested ranges of T atm and RH, both IRTs exhibited absolute measurement errors of less than 0.97 °C, while both STs maintained absolute measurement errors of less than 0.12 °C. The optimal T ETRS for EBT detection was 36–37 °C. When θ was below 30°, the two STs underestimated calibration source (CS) temperature (T CS ) of less than 0.05 °C. The computer simulations showed absolute temperature differences of up to 0.28 °C and 0.04 °C between estimated and theoretical temperatures for IRTs and STs, respectively, considering d of 0.2–3.0 m, T atm of 15–35 °C, and RH of 5–95%. The results highlight the importance of precise calibration and environmental control for reliable temperature readings and suggest proper ranges for these factors, aiming to enhance current standard documents and best practice guidelines. These insights enhance our understanding of IRT performance and their sensitivity to various factors, thereby facilitating the development of best practices for accurate EBT measurement.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals

The diffusion of protons in self-assembled systems is potentially important for the design of efficient proton exchange membranes. In this work, we study proton dynamics in a low-water content, lamellar phase of a sodium-carboxylate gemini surfactant/water system using computer simulations. The hopping of protons via the Grotthuss mechanism is explicitly allowed through the multi-state empirical valence bond method. We find that the hydronium ion is trapped on the hydrophobic side of the surfactant-water interface, and proton diffusion then proceeds by hopping between surface sites. The importance of hydrophobic traps is surprising because one would expect the hydronium ions to be trapped at the charged headgroups. The physics illustrated in this system should be relevant to the proton dynamics in other amphiphilic membrane systems, whenever there exist exposed hydrophobic surface regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Free-Space Optical Communication for CubeSats in Low Lunar Orbit (LLO)

The NASA ARTEMIS Program will include LunaNet, a highly extensible, open architecture, lunar communications and navigation network. A constellation of CubeSats in Low Lunar Orbit (LLO), 100 km, could form an optical communications and navigation network as part of LunaNet, with terminals on the lunar surface, including mobile ones such as with astronauts and rovers. The proposed CubeSat nodes should provide data relay and navigational aid services. The proposed effort herein is to develop a fine pointing capability for laser beam pointing to augment body pointing by CubeSats. Body pointing was used by Aerospace Corporation for the CubeSats in LEO in NASA’s Optical Communications and Sensors Demonstration (OCSD) program [1]. Previously, this fine pointing capability was computer simulated for the OCSD program [2,3]. With fine pointing, the spot size on the Earth was reduced by a factor of eight with a reduction in laser output power by a factor of sixty-four, thereby mitigating the thermal load challenge on the CubeSats. The same reductions in spot size and laser output power can be achieved for CubeSats in LLO. A new method is described for optical data transmissions from satellites, which uses laser arrays for laser beam pointing. It combines a lens system and an array of vertical-cavity, surface-emitting lasers and photodetectors, an VCSEL/Photodetector Array, (both mature technologies), in a novel way. This system is applied to CubeSats in low lunar orbit, (LLO), which use body pointing. Also, It may be able to replace current architectures which use dynamical systems, (i.e., moving parts) to point the laser, and which may also use vibration isolation platforms. The computer simulations used the optics code, OpticStudio, from Zemax, LLC, which has the capabilities to model the laser source and diffraction effects from wave optics. These capabilities make it possible to model laser beam propagation over long space communication distances.

Goorjian, P. M.↗