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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS2009

Optoelectronic tweezers for microparticle and cell manipulation

An optical image-driven light induced dielectrophoresis (DEP) apparatus and method are described which provide for the manipulation of particles or cells with a diameter on the order of 100 .mu.m or less. The apparatus is referred to as optoelectric tweezers (OET) and provides a number of advantages over conventional optical tweezers, in particular the ability to perform operations in parallel and over a large area without damage to living cells. The OET device generally comprises a planar liquid-filled structure having one or more portions which are photoconductive to convert incoming light to a change in the electric field pattern. The light patterns are dynamically generated to provide a number of manipulation structures that can manipulate single particles and cells or groups of particles/cells. The OET preferably includes a microscopic imaging means to provide feedback for the optical manipulation, such as detecting position and characteristics wherein the light patterns are modulated accordingly.

Wu, Ming Chiang↗
NASA NTRS2010

Multiscale Auroral Emission Statistics as Evidence of Turbulent Reconnection in Earth's Midtail Plasma Sheet

We provide indirect evidence for turbulent reconnection in Earth's midtail plasma sheet by reexamining the statistical properties of bright, nightside auroral emission events as observed by the UVI experiment on the Polar spacecraft and discussed previously by Uritsky et al. The events are divided into two groups: (1) those that map to absolute value of (X(sub GSM)) < 12 R(sub E) in the magnetotail and do not show scale-free statistics and (2) those that map to absolute value of (X(sub GSM)) > 12 R(sub E) and do show scale-free statistics. The absolute value of (X(sub GSM)) dependence is shown to most effectively organize the events into these two groups. Power law exponents obtained for group 2 are shown to validate the conclusions of Uritsky et al. concerning the existence of critical dynamics in the auroral emissions. It is suggested that the auroral dynamics is a reflection of a critical state in the magnetotail that is based on the dynamics of turbulent reconnection in the midtail plasma sheet.

Klimas, Alex↗
NASA NTRS2012

Binaries in Transneptunian Resonances: Evidence for Slow Migration of Neptune?

A distinguishing feature of trans neptunian objects (TNO) is the high fraction that arc binary. This is particularly true for the Cold Classicals (CC), objects in lowe and low i orbits concentrated between the 3:2 and 2: 1 mean-motion resonances. CCs have other physical markers: red colors, high albedos, and equal-mass binaries. The CCs appear to be a coherent and physically distinct population of planetesimals that has survived to the present with their physical properties relatively unaltered. Their spatial concentration between 39.4 and 47.7 AU has made identification of the CCs as a physical group possible. However, objects that started out as CCs arc almost certainly 1101 limited to this one dynamical niche. We can, therefore, use the measurable physical properties of CCs as tracers of Neptune-driven dynamical mixing in the Kuiper Belt. As Neptune migrated, its mean-motion resonances preceded it into the planetesimal disk. The efficiency of capture into mean motion resonances depends on the smoothness of Neptune's migration and the local population available to be captured. The two strongest resonances, the 3:2 at 39.4 AU and 2: 1 at 47.7 AU, straddle the core repository of the physically distinct CCs, providing a unique opportunity to test the details of Neptune's migration. Smooth migration should result in a measurable difference between the 3:2 and 2:1 with low inclination 2:1s having a red, binary population mirroring that of the CC itself while the 3:2 will be less contaminated. Alternative models with rapid migration would generate a more homogeneous result.

Noll, Keith↗
NASA NTRS2014

Optoelectronic Tweezers for Microparticle and Cell Manipulation

An optical image-driven light induced dielectrophoresis (DEP) apparatus and method are described which provide for the manipulation of particles or cells with a diameter on the order of 100 micromillimeters or less. The apparatus is referred to as optoelectric tweezers (OET) and provides a number of advantages over conventional optical tweezers, in particular the ability to perform operations in parallel and over a large area without damage to living cells. The OET device generally comprises a planar liquid-filled structure having one or more portions which are photoconductive to convert incoming light to a change in the electric field pattern. The light patterns are dynamically generated to provide a number of manipulation structures that can manipulate single particles and cells or group of particles/cells. The OET preferably includes a microscopic imaging means to provide feedback for the optical manipulation, such as detecting position and characteristics wherein the light patterns are modulated accordingly.

Wu, Ming Chiang↗
NASA NTRS2015

Advances in Remote Sensing for Vegetation Dynamics and Agricultural Management

Spaceborne remote sensing has led to great advances in the global monitoring of vegetation. For example, the NASA Global Inventory Modeling and Mapping Studies (GIMMS) group has developed widely used datasets from the Advanced Very High Resolution Radiometer (AVHRR) sensors as well as the Moderate Resolution Imaging Spectroradiometer (MODIS) map imagery and normalized difference vegetation index datasets. These data are valuable for analyzing vegetation trends and variability at the regional and global levels. Numerous studies have investigated such trends and variability for both natural vegetation (e.g., re-greening of the Sahel, shifts in the Eurasian boreal forest, Amazonian drought sensitivity) and crops (e.g., impacts of extremes on agricultural production). Here, a critical overview is presented on recent developments and opportunities in the use of remote sensing for monitoring vegetation and crop dynamics.

variability↗
DOE OSTI2016

Structural and Genetic Studies Demonstrate Neurologic Dysfunction in Triosephosphate Isomerase Deficiency Is Associated with Impaired Synaptic Vesicle Dynamics

Triosephosphate isomerase (TPI) deficiency is a poorly understood disease characterized by hemolytic anemia, cardiomyopathy, neurologic dysfunction, and early death. TPI deficiency is one of a group of diseases known as glycolytic enzymopathies, but is unique for its severe patient neuropathology and early mortality. The disease is caused by missense mutations and dysfunction in the glycolytic enzyme, TPI. Previous studies have detailed structural and catalytic changes elicited by disease-associated TPI substitutions, and samples of patient erythrocytes have yielded insight into patient hemolytic anemia; however, the neuropathophysiology of this disease remains a mystery. This study combines structural, biochemical, and genetic approaches to demonstrate that perturbations of the TPI dimer interface are sufficient to elicit TPI deficiency neuropathogenesis. The present study demonstrates that neurologic dysfunction resulting from TPI deficiency is characterized by synaptic vesicle dysfunction, and can be attenuated with catalytically inactive TPI. Collectively, our findings are the first to identify, to our knowledge, a functional synaptic defect in TPI deficiency derived from molecular changes in the TPI dimer interface.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Dynamics of Hydration Water in Sugars and Peptides Solutions

We analyzed solute and solvent dynamics of sugars and peptides aqueous solutions using extended epolarized light scattering (EDLS) and broadband dielectric spectroscopies (BDS). Spectra measured with both techniques reveal the same mechanism of rotational diffusion of peptides molecules. In the case of sugars, this solute reorientational relaxation can be isolated by EDLS measurements, whereas its ontribution to the dielectric spectra is almost negligible. In the presented analysis, we characterize the hydration water in terms of hydration number and retardation ratio between relaxation times of hydration and bulk water. Both techniques provide similar estimates of . The retardation imposed on the hydration water by sugars is 3.3 1.3 and involves only water molecules hydrogen-bonded (HB) to solutes ( 3 water molecules per sugar OH-group). In contrast, polar peptides cause longer range erturbations beyond the first hydration shell, and between 2.8 and 8, increasing with the number of chemical groups engaged in HB formation. We demonstrate that chemical heterogeneity and specific HB interactions play a crucial role in hydration dynamics around polar solutes. The obtained results help to disentangle the role of excluded volume and enthalpic contributions in dynamics of hydration water at the interface with biological molecules.

Perticaroli, Stefania↗
DOE OSTI2016

Activated carbon fiber composites for gas phase ammonia adsorption

Low–cost activated carbon fiber composites (ACFCs) were explored as the basis for a system to remove NH 3 from the gas phase. ACFCs were synthesized by chemically activating a phenolic precursor on a glass fiber substrate using ZnCl 2 as catalyst. Additionally, ACFCs were oxidized with concentrated nitric acid at both room temperature and 83 °C to increase the density of surface oxygen groups. Commercially available phenolic-based physically activated carbon fibers were also oxidized under the same condition as a benchmark. Both physical properties and surface chemical properties of these materials were characterized using SEM, BET, elemental analysis, FTIR, XPS, and Boehm titration. Dynamic flowthrough NH 3 adsorption was measured at 500 ppm, at both 0% and 50% relative humidity. Here the results suggest ACFCs exhibit high surface area, rich oxygen functional groups, with post-treatment further improving surface oxygen content. ACFCs displayed fast sorption kinetics and high NH 3 adsorption capacity up to 50 mg/g. Acidic oxygen groups at the surface are correlated with ammonia adsorption. A new anhydride-based reaction mechanism was identified and is proposed, collectively with carboxylic acid functional groups, as being primarily responsible for retaining NH 3 .

36 MATERIALS SCIENCE↗
NASA NTRS1983

Cardiovascular responses to exercise as functions of absolute and relative work load

The roles of absolute and relative oxygen uptake (VO2 and percent of muscle group specific VO2-max) as determinants of the cardiovascular and ventilatory responses to exercise over a wide range of active muscle mass are investigated. Experiments were conducted using four types of dynamic exercise: one-arm curl, one-arm cranking, and one and two-leg cycling at four different relative work loads (25, 50, 75, and 100 percent of VO2-max) for the corresponding muscle group. Results show that VO2 during maximal one-arm curl, one-arm cranking, and one-leg cycling averaged 20, 50, and 75 percent, respectively, of that for maximal two-leg cycling. Cardiac output was determined to be linearly related to VO2 with a similar slope and intercept for each type of exercise, and the heart rate at a given percent VO2-max was higher with larger active muscle mass. It is concluded that the cardiovascular responses to exercise was determined to a large extent by the active muscle mass and the absolute oxygen uptake, with the principal feature appearing to be the tight linkage between systematic oxygen transport and utilization.

Lewis, S. F.↗
DOE OSTI2026

pH-Driven Restructuring of Hydration Layers and Cation Ad-sorption at the Alumina-Water Interface

Oxide-water interfaces underpin ion separation, catalysis, and electrochemical energy technologies, where the electrical double layer (EDL) controls adsorption, transport, and reactivity. Yet, the molecular-scale link between pH-dependent surface protonation, hydration-layer structure, and counter-ion adsorption remains poorly defined. Here, we combine in situ crystal truncation rod (CTR) and resonant anomalous X-ray reflectivity (RAXR) with streaming potential measurements and ab initio molecular dynamics (AIMD) simulations to resolve the chemical and structural evolution of the EDL at the single-crystal alumina (012)-water interface in 10 mM Rb+ over pH 3-12. CTR measurements reveal two distinct adsorbed water layers at ~2.2 and ~3.5 Å above the surface that each shift toward the substrate at transition pHs near 6.5 and 10.6, respectively, directly reflecting changes in primary hydration layer structure in response to the deprotonation of bridging and terminal aluminol groups. RAXR shows a 10-fold increase in Rb+ coverage and a decrease in mean adsorption height from ~3.5 to ~2.7 Å with increasing pH, indicating enhanced counter-ion binding accompanied by Stern layer contraction. Streaming potential measurements demonstrate that the zeta potential, i.e., potential at the hydrodynamic shear plane, is positive at pH 3 and becomes negative at pH ≥3.5. This negative charge magnitude increases with increasing pH, consistent with progressive surface deprotonation at higher pH. AIMD identifies inner- and outer-sphere Rb+ complexes whose adsorption heights and coordination geometries depend sensitively on the protonation state of surface oxygens, providing atomistic support for the experimentally inferred trends. These measurements establish two discrete, site-specific pH transitions in hydration-layer structure that track aluminol (de)protonation and quantitatively link them to a pH-driven contraction of the Stern layer (increasing Rb+ coverage and decreasing adsorption height). This provides a direct structural basis for connecting surface acid-base chemistry to ion binding distances at an oxide-water interface.

Electrical double layer (EDL), Surface protonation↗
DOE OSTI2023

Structure, Dynamics, and Hydrogen Transport in Amorphous Polymers: An Analysis of the Interplay between Free Volume Element Distribution and Local Segmental Dynamics from Molecular Dynamics Simulations

Polymers are attractive membrane materials owing to their mechanical robustness and relatively inexpensive fabrication. An important indicator of membrane performance are free volume elements (FVE): microporous void spaces created by the inefficient packing of bulky groups along the polymer chain. FVEs tend to degrade over time, as polymer chains reorganize irreversibly. While it is widely accepted that polymer flexibility has an impact on membrane transport properties, the molecular nature of this impact is still not well understood. By the establishment of a correlation between local chain dynamics and the distribution of free volume elements (FVEs), penetrant transport can be regulated more efficiently in amorphous polymer membranes. In this work, we implement all-atom molecular dynamics (MD) simulations to explore the relationship between chain dynamics and free volume in three polymers with different levels of backbone flexibility: polymethylpentene (PMP), polystyrene (PS), and HAB-6FDA thermally rearranged polymer (TRP). We construct these polymers at different temperatures and examine how temperature impacts the FVE distribution and segmental mobility. Our analysis shows that chain segments near FVEs have higher mobility compared with the atoms in the bulk; the extent of this difference increases with chain flexibility. Increasing the chain flexibility by increasing the temperature results in a broader FVE distribution. Rigid polymers such as TRP show the most robust FVE distribution and are not significantly affected by the temperature change. To capture penetrant diffusion through the polymer matrix, hydrogen is inserted and the diffusion is measured at different temperatures; hydrogen mobility is influenced by the FVE structure and overall mobility of polymer chains. Lastly, at low temperatures, hydrogen mobility is influenced by void distribution, while at high temperatures, polymer dynamics dictate hydrogen transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Depth distributions of nitrite reductase ( nirK ) gene variants reveal spatial dynamics of thaumarchaeal ecotype populations in coastal Monterey Bay

Summary Ammonia‐oxidizing archaea (AOA) of the phylum Thaumarchaeota are key players in nutrient cycling, yet large gaps remain in our understanding of their ecology and metabolism. Despite multiple lines of evidence pointing to a central role for copper‐containing nitrite reductase (NirK) in AOA metabolism, the thaumarchaeal nirK gene is rarely studied in the environment. In this study, we examine the diversity of nirK in the marine pelagic environment, in light of previously described ecological patterns of pelagic thaumarchaeal populations. Phylogenetic analyses show that nirK better resolves diversification patterns of marine Thaumarchaeota , compared to the conventionally used marker gene amoA . Specifically, we demonstrate that the three major phylogenetic clusters of marine nirK correspond to the three ‘ecotype’ populations of pelagic Thaumarchaeota . In this context, we further examine the relative distributions of the three variant groups in metagenomes and metatranscriptomes representing two depth profiles in coastal Monterey Bay. Our results reveal that nirK effectively tracks the dynamics of thaumarchaeal ecotype populations, particularly finer‐scale diversification patterns within major lineages. We also find evidence for multiple copies of nirK per genome in a fraction of thaumarchaeal cells in the water column, which must be taken into account when using it as a molecular marker.

Reji, Linta↗
DOE OSTI2013

Conservation and Functional Importance of Carbon-Oxygen Hydrogen Bonding in AdoMet-Dependent Methyltransferases

S-Adenosylmethionine (AdoMet)-based methylation is integral to metabolism and signaling. AdoMet-dependent methyltransferases belong to multiple distinct classes and share a catalytic mechanism that arose through convergent evolution; however, fundamental determinants underlying this shared methyl transfer mechanism remain undefined. A survey of high-resolution crystal structures reveals that unconventional carbon–oxygen (CH···O) hydrogen bonds coordinate the AdoMet methyl group in different methyltransferases irrespective of their class, active site structure, or cofactor binding conformation. Corroborating these observations, quantum chemistry calculations demonstrate that these charged interactions formed by the AdoMet sulfonium cation are stronger than typical CH···O hydrogen bonds. Biochemical and structural studies using a model lysine methyltransferase and an active site mutant that abolishes CH···O hydrogen bonding to AdoMet illustrate that these interactions are important for high-affinity AdoMet binding and transition-state stabilization. Further, crystallographic and NMR dynamics experiments of the wild-type enzyme demonstrate that the CH···O hydrogen bonds constrain the motion of the AdoMet methyl group, potentially facilitating its alignment during catalysis. Collectively, the experimental findings with the model methyltransferase and structural survey imply that methyl CH···O hydrogen bonding represents a convergent evolutionary feature of AdoMet-dependent methyltransferases, mediating a universal mechanism for methyl transfer.

Horowitz, Scott↗
DOE OSTI2021

Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations

Estrogen receptor alpha (ERα) is a ligand-dependent transcriptional factor in the nuclear receptor superfamily. Many structures of ERα bound with agonists and antagonists have been determined. However, the dynamic binding patterns of agonists and antagonists in the binding site of ERα remains unclear. Therefore, we performed molecular docking, molecular dynamics (MD) simulations, and quantum mechanical calculations to elucidate agonist and antagonist dynamic binding patterns in ERα. 17β-estradiol (E2) and 4-hydroxytamoxifen (OHT) were docked in the ligand binding pockets of the agonist and antagonist bound ERα. The best complex conformations from molecular docking were subjected to 100 nanosecond MD simulations. Hierarchical clustering was conducted to group the structures in the trajectory from MD simulations. The representative structure from each cluster was selected to calculate the binding interaction energy value for elucidation of the dynamic binding patterns of agonists and antagonists in the binding site of ERα. The binding interaction energy analysis revealed that OHT binds ERα more tightly in the antagonist conformer, while E2 prefers the agonist conformer. The results may help identify ERα antagonists as drug candidates and facilitate risk assessment of chemicals through ER-mediated responses.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1992

Space life support engineering program

A comprehensive study to develop software to simulate the dynamic operation of water reclamation systems in long-term closed-loop life support systems is being carried out as part of an overall program for the design of systems for a moon station or a Mars voyage. This project is being done in parallel with a similar effort in the Department of Chemistry to develop durable accurate low-cost sensors for monitoring of trace chemical and biological species in recycled water supplies. Aspen-Plus software is being used on a group of high-performance work stations to develop the steady state descriptions for a number of existing technologies. Following completion, a dynamic simulation package will be developed for determining the response of such systems to changes in the metabolic needs of the crew and to upsets in system hardware performance.

Seagrave, Richard C.↗
DOE OSTI2022

Machine learning prediction on the fractional free volume of polymer membranes

Fractional free volume (FFV) characterizes the microstructural level features of polymers and affects their properties including thermal, mechanical, and separation performance. Experimental measurements and theoretical analyses have been used to quantify the FFV of polymers, but challenges remain because of their limitations. Experimental measurements are laborious and based on semi empirical equations, while Bondi’s group contribution theory involves ambiguities like the determination of van der Waals volume and the choice of factor values in the theoretical equation. To efficiently evaluate the FFV of polymers, this study utilizes high-throughput molecular dynamics (MD) simulations to build a large dataset regarding polymer’s FFV. Based on this large dataset, we further build machine learning (ML) models to establish the composition-structure relation. Inspired by group contribution theory which correlates polymer’s functional groups to FFV, our ML models correlate polymer’s substructures or physico-chemical indexes to FFV. Here, our study first benchmarks the MD simulation protocol to obtain reliable FFV of polymers and then carries out high-throughput MD simulations for more than 6,500 homopolymers and 1,400 polyamides. Such a large and diverse dataset makes the well-trained ML models more generalizable, compared with the group contribution theory. The efficiency of a feed forward neural network model is further demonstrated by applying it to a hypothetical polyimide dataset of more than 8 million chemical structures. The predicted FFVs of hypothetical polyimides are further validated by MD simulations. The obtained FFVs of the 8 million polymers, plus their previously reported gas separation performances, demonstrate the promising capability of ML virtual screening for the discovery of polymer membranes with exceptional permeability/selectivity.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Coupled Attitude and Orbit Dynamics and Control in Formation Flying Systems

Formation flying systems can range from global constellations offering extended service coverage to clusters of highly coordinated vehicles that perform distributed sensing. Recently, the use of groups of micro-satellites in the areas of near Earth explorations, deep space explorations, and military applications has received considerable attention by researchers and practitioners. To date, most proposed control strategies are based on linear models (e.g., Hill-Clohessy-Wiltshire equations) or nonlinear models that are restricted to circular reference orbits. Also, all models in the literature are uncoupled between relative position and relative attitude. In this paper, a generalized dynamic model is proposed. The reference orbit is not restricted to the circular case. In this formulation, the leader or follower satellite can be in either a circular or an elliptic orbit. In addition to maintaining a specified relative position, the satellites are also required to maintain specified relative attitudes. Thus the model presented couples vehicle attitude and orbit requirements. Orbit perturbations are also included. In particular, the J(sub 2) effects are accounted in the model. Finally, a sliding mode controller is developed and used to control the relative attitude of the formation and the simulation results are presented.

Yunjun Xu↗