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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 901 records · Page 50

Multiple models and experiments underscore large uncertainty in soil carbon dynamics

Soils contain more carbon than plants or the atmosphere, and sensitivities of soil organic carbon (SOC) stocks to changing climate and plant productivity are a major uncertainty in global carbon cycle projections. Despite a consensus that microbial degradation and mineral stabilization processes control SOC cycling, no systematic synthesis of long-term warming and litter addition experiments has been used to test process-based microbe-mineral SOC models. We explored SOC responses to warming and increased carbon inputs using a synthesis of 147 field manipulation experiments and five SOC models with different representations of microbial and mineral processes. Model projections diverged but encompassed a similar range of variability as the experimental results. Experimental measurements were insufficient to eliminate or validate individual model outcomes. While all models projected that CO 2 efflux would increase and SOC stocks would decline under warming, nearly one- third of experiments observed decreases in CO 2 flux and nearly half of experiments observed increases in SOC stocks under warming. Long-term measurements of C inputs to soil and their changes under warming are needed to reconcile modeled and observed patterns. Measurements separating the responses of mineral- protected and unprotected SOC fractions in manipulation experiments are needed to address key uncertainties in microbial degradation and mineral stabilization mechanisms. Conclusively, integrating models with experimental design will allow targeting of these uncertainties and help to reconcile divergence among models to produce more confident projections of SOC responses to global changes.

54 ENVIRONMENTAL SCIENCES↗

Dynamics Explorer 1, retarding ion mass spectrometer summary spectrograms-82/110 to 82/229 spin-time spectrograms for H(+), He(+), O(+), N(+), O(++), M/Z = 2, and molecular ions

The retarding ion mass spectrometer (RIMS) experiment onboard the Dynamics Explorer 1 (DE 1) satellite was designed to perform energy and mass-per-charge analysis on low-energy ions (less than 50 eV) with mass/charge ratios ranging from 1 to 40 amu/Z. The DE 1 satellite, carrying the RIMS experiment, was launched into an elliptical polar orbit on August 3, 1981. The approximately 7.5 hour orbit has perigee of 675 km altitude and apogee of 24,875 km altitude. this document and those that following in this series, contains summary RIMS data spectrograms for each orbit for which RIMS data are available. The RIMS instrument began returning science data on day 280 of 1981 and continued to return usable data until the end of the DE mission in March 1991. It should be noted that studies of the RIMS data set should be conducted only with a thorough awareness of the material described in the introduction section presented here, or in collaboration with a scientist familiar with RIMS data analysis.

Source record↗

Dynamics Explorer 1, retarding ion mass spectrometer summary spectrograms-82/230 to 82/265 spin-time spectrograms for H(+), He(+), O(+), N(+), O(++), M/Z = 2, and molecular ions

The retarding ion mass spectrometer (RIMS) experiment onboard the Dynamics Explorer 1 (DE 1) satellite was designed to perform energy and mass-per-charge analysis on low-energy ions (less than 50 eV) with mass/charge ratios ranging from 1 to 40 amu/Z. the DE 1 satellite, carrying the RIMS experiment, was launched into an elliptical polar orbit on August 3, 1981. The approximately 7.5 hour orbit has perigee of 675 km altitude and apogee of 24,875 km altitude. This document and those that follow in this series, contain summary RIMS data spectrograms for each orbit for which RIMS data are available. The RIMS instrument began returning science data on day 280 of 1981 and continued to return usable data until the end of the DE mission in March 1991. It should be noted that studies of the RIMS data set should be conducted only with a thorough awareness of the material described in the introduction section presented here, or in collaboration with a scientist familiar with RIMS data analysis.

Source record↗

Future requirements of wind tunnels for Computational Fluid Dynamics code verification

The role of experiment in the development of Computational Fluid Dynamics (CFD) for external aerodynamic flow-field prediction is discussed. Requirements for code verification from two sources pacing the development of CFD are described: (1) the need for developing adequate flow modeling, and (2) the need for establishing confidence in the use of CFD for predicting complex flows. The type of data needed to meet these needs differs in detail and scope and leads to definite wind tunnel requirements. Recent examples of testing to assess and develop turbulence models, and to verify code development are used to establish future requirements of wind tunnel testing for CFD verification.

Marvin, J. G.↗

Wind tunnel requirements for computational fluid dynamics code verification

The role of experiment in the development of Computational Fluid Dynamics (CFD) for aerodynamic flow field prediction is discussed. Requirements for code verification from two sources that pace the development of CFD are described for: (1) development of adequate flow modeling, and (2) establishment of confidence in the use of CFD to predict complex flows. The types of data needed and their accuracy differs in detail and scope and leads to definite wind tunnel requirements. Examples of testing to assess and develop turbulence models, and to verify code development, are used to establish future wind tunnel testing requirements. Versatility, appropriate scale and speed range, accessibility for nonintrusive instrumentation, computerized data systems, and dedicated use for verification were among the more important requirements identified.

Marvin, Joseph G.↗

Wind tunnel requirements for computational fluid dynamics code verification

The role of experiment in the development of computational fluid dynamics (CFD) for aerodynamic flow field prediction is discussed. Requirements for code verification from two sources that pace the development of CFD are described for: (1) development of adequate flow modeling, and (2) establishment of confidence in the use of CFD to predict complex flows. The types of data needed and their accuracy differs in detail and scope and leads to definite wind tunnel requirements. Examples of testing to assess and develop turbulence models, and to verify code development, are used to establish future wind tunnel testing requirements. Versatility, appropriate scale and speed range, accessibility for nonintrusive instrumentation, computerized data systems, and dedicated use for verification were among the more important requirements identified.

Marvin, Joseph G.↗

Assessing the Effect of Explicit Polarizability on Models of Carbon Dioxide Solvation in Ionic Liquids

Ionic liquids are an important possible carbon capture material because of their anomalously high sorption selectivity for carbon dioxide over other gases common in air. Many research groups have investigated the molecular origins of this property and provided important insights, including using 1D and 2D-IR spectroscopy. Molecular dynamics simulations have been indispensable to the interpretation of these experiments. In prior molecular dynamics simulation work, charge-scaled force fields have typically been used to provide a mean-field treatment of effects vital to ionic liquid systems such as charge transfer and polarization. Here, we compare models of carbon dioxide solvated in ionic liquids with explicit polarization to models of the same with implicit polarizability through charge-scaling. We calculate structural, dynamical, and spectroscopic properties, and make comparisons to the same items measured in experiment. In this study, we focus on two ionic liquids: 1-butyl-3- methylimidazolium (BMIM + ) paired with bis(trifluoromethane sulfonyl imide) (Tf 2 N − ) and 1-butyl-3-methylimidazolium (BMIM+) paired with hexafluorophosphate (PF 6 − ). We find that many structural, dynamical, and spectroscopic properties are changed when polarization is modeled explicitly. We also find that explicit polarizability softens local ion cages around the carbon dioxide and that the long-time diffusion of the carbon dioxide is gated by the reorganization of the ionic liquid molecules. Comparisons to experiment show modest improvement of many observables compared with experiment for the explicitly polarizable model over the charge-scaled model. Overall, our results show that charge-scaled force fields are likely sufficient to compute spectroscopic properties of carbon dioxide in ionic liquids and suggest some interpretive rules for understanding their structural and dynamical properties. Those using charge-scaled force fields should generally assume that the ion cages around solutes such as carbon dioxide are too stiff and cation-rich in their models and adjust their interpretations and predictions accordingly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The plasma dynamics of hypersonic spacecraft: Applications of laboratory simulations and active in situ experiments

Attempts to gain an understanding of spacecraft plasma dynamics via experimental investigation of the interaction between artificially synthesized, collisionless, flowing plasmas and laboratory test bodies date back to the early 1960's. In the past 25 years, a number of researchers have succeeded in simulating certain limited aspects of the complex spacecraft-space plasma interaction reasonably well. Theoretical treatments have also provided limited models of the phenomena. Several active experiments were recently conducted from the space shuttle that specifically attempted to observe the Orbiter-ionospheric interaction. These experiments have contributed greatly to an appreciation for the complexity of spacecraft-space plasma interaction but, so far, have answered few questions. Therefore, even though the plasma dynamics of hypersonic spacecraft is fundamental to space technology, it remains largely an open issue. A brief overview is provided of the primary results from previous ground-based experimental investigations and the preliminary results of investigations conducted on the STS-3 and Spacelab 2 missions. In addition, several, as yet unexplained, aspects of the spacecraft-space plasma interaction are suggested for future research.

Stone, N. H.↗

The dynamic liquid squeeze film.

Experiments were conducted during which plane circular surfaces bounding a liquid squeeze film were subjected to impulsive loads. Pressure measurements within the liquid film and the boundary motion were recorded. These experimental results were compared with theoretical analyses which predict the bonding strength of dynamic squeeze films. The data show that the fluid inertia contributes significantly to the value of the bonding strength. It was also found that, for high loading rates, the liquid squeeze film can resist tensile loads. When in tension, liquid cavitation was observed. A photographic study was conducted which indicated that the inception of cavitation is directly related to the squeeze film liquid viscosity and inversely related to the film thickness.

Riepe, R.↗

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics

As seen in experiments with poly(3-hexylthiophene), substitution of hydrogen with deuterium on the main chain alone decreases crystallinity. To understand this effect, a general formalism for analysis of the dipole moments and polarizabilities incorporating quantum nuclei, is developed in this paper. The formalism, based on quantum dynamics of the proton/deuteron and on the perturbative analysis of the dipole interaction energy, accounts for the anharmonicity of a potential energy surface and for the anisotropy of molecular dipole moments. The formalism is implemented within the Discrete Variable Representation and the Density Functional Theory describing, respectively, the quantum proton/deuteron on the thiophene ring and the electronic structure of the 27-atom model polymer chain, embedded into a larger crystalline environment. Finally, the isotope effect is mainly attributed to the differences in the zero-point energy of the CH/CD bonds and to the isotope-dependence of the dipole-dipole inter-chain interactions.

36 MATERIALS SCIENCE↗

Dynamics and control simulation of the Spacelab Experiment Pointing Mount

Computer simulations were developed to evaluate the performance of four Experiment Pointing Mounts (EPM) being considered for Spacelab experiments in the 1980-1990 time frame. The system modeled compromises a multibody system consisting of the shuttle, a mechanical isolation device, the EPM, celestial and inertial sensors, bearings, gimbal torque motors and associated nonlinearities, the experiment payload, and control and estimator algorithms. Each mount was subjected to a common disturbance (shuttle vernier thruster firing and man push off) and command (stellar pointing or solar raster scan) input. The fundamental limitation common to all mounts was found to be sensor noise. System dynamics and hardware nonlinearities have secondary effects on pointing performance for sufficiently high bandwidth.

Marsh, E. L.↗

Morphology and Dynamics of Bottlebrush Polymers

This thesis makes significant advances to the understanding of bottlebrush polymers. While bottlebrushes have received much attention due to the recent discovery of their unprecedented properties, including supersoftness, ultra-low viscosity, and hyperelasticity, this thesis is the first fundamental investigation at the molecular level that comprises structure and dynamics. Neutron scattering experiments, detailed within, reveal spherical or cylindrical shapes, instead of a random coil conformation. Another highlight is the analysis of the fast dynamics at the sub nm-length scale. The combination of three neutron spectrometers and the development of a new analysis technique enabled the calculation of the mean-square displacement over seven orders of magnitude in time scale. This unprecedented result can be applied to a broad class of samples, including polymers and other materials. The thesis is accessible to scientists from other fields, provides the reader with easily understandable guidelines for applying this analysis to other materials, and has the potential to make a significant impact on the analysis of neutron scattering data.

36 MATERIALS SCIENCE↗

Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations

To compare ordered water positions from experiment with those from molecular dynamics (MD) simulations, a number of MD models of water structure in crystalline endoglucanase were calculated. The starting MD model was derived from a joint X-ray and neutron diffraction crystal structure, enabling the use of experimentally assigned protonation states. Simulations were performed in the crystalline state, using a periodic 2 × 2 × 2 supercell with explicit solvent. Water X-ray and neutron scattering density maps were computed from MD trajectories using standard macromolecular crystallography methods. In one set of simulations, harmonic restraints were applied to bias the protein structure toward the crystal structure. For these simulations, the recall of crystallographic waters using strong peaks in the MD water electron density was very good, and there also was substantial visual agreement between the boomerang-like wings of the neutron scattering density and the crystalline water hydrogen positions. An unrestrained simulation also was performed. For this simulation, the recall of crystallographic waters was much lower. For both restrained and unrestrained simulations, the strongest water density peaks were associated with crystallographic waters. Overall, the results demonstrate that it is now possible to recover crystallographic water structure using restrained MD simulations but that it is not yet reasonable to expect unrestrained MD simulations to do the same. Further development and generalization of MD water models for force-field development, macromolecular crystallography, and medicinal chemistry applications is now warranted. In particular, the combination of room-temperature crystallography, neutron diffraction, and crystalline MD simulations promises to substantially advance modeling of biomolecular solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Proceedings of the Workshop on Identification and Control of Flexible Space Structures, volume 1

Identification and control of flexible space structures were studied. Exploration of the most advanced modeling estimation, identification and control methodologies to flexible space structures was discussed. The following general areas were discussed: space platforms, antennas, and flight experiments; control/structure interactions - modeling, integrated design and optimization, control and stabilization, and shape control; control technology; control of space stations; large antenna control, dynamics and control experiments, and control/structure interaction experiments.

Rodriguez, G.↗

Water Dynamics in Polyacrylamide Hydrogels

Polymeric hydrogels have wide applications including electrophoresis, biocompatible materials, water superadsorbents, and contact lenses. The properties of hydrogels involve the poorly characterized molecular dynamics of water and solutes trapped within the three-dimensional cross-linked polymer networks. In this study, we apply ultrafast infrared two-dimensional infrared (2D IR) vibrational echo and polarization-selective pump-probe (PSPP) spectroscopies to investigate the ultrafast molecular dynamics of water and a small molecular anion solute, selenocyanate (SeCN - ), in polyacrylamide hydrogels. For all mass concentrations of polymer studied (5% and above), the hydrogen bonding network reorganization (spectral diffusion) dynamics and reorientation dynamics reported by both water and SeCN - solvated by water are significantly slower than in bulk water. As the polymer mass concentration increases, molecular dynamics in the hydrogels slow further. The magnitudes of the slowing, measured with both water and SeCN - , are similar. However, the entire hydrogen bonding network of water molecules appear to slow down as a single ensemble, without a difference between the core water population and the interface water population at the polymer-water surface. In contrast, the dissolved SeCN - do exhibit two-component dynamics, where the major component is assigned to the anions fully solvated in the confined water nanopools. Lastly, the slower component has a small amplitude which is correlated with the polymer mass concentration, and is assigned to adsorbed anions strongly interacting with the polymer fiber networks.

14 SOLAR ENERGY↗

An imaging X-ray spectrometer to study solar activity in conjunction with the SCADM program

An experiment is proposed to study solar active region dynamics and evolution. The experiment will employ an imaging X-ray spectrometer to study solar activity in conjunction with the SCADM program. A summary of the experiment is presented which includes the specifications and capabilities of the X-ray spectrometer, the scientific objectives, the method of approach, and a comparison of the experiment with other solar X-ray experiments. The experiment is proposed for use on the space shuttle due to its larger volume and weight capacity.

Blake, R. L.↗

Solar Rotational Modulations of Spectral Irradiance and Correlations with the Variability of Total Solar Irradiance

Aims: We characterize the solar rotational modulations of spectral solar irradiance (SSI) and compare them with the corresponding changes of total solar irradiance (TSI). Solar rotational modulations of TSI and SSI at wavelengths between 120 and 1600 nm are identified over one hundred Carrington rotational cycles during 2003-2013. Methods: The SORCE (Solar Radiation and Climate Experiment) and TIMED (Thermosphere Ionosphere Mesosphere Energetics and Dynamics)/SEE (Solar EUV Experiment) measured and SATIRE-S modeled solar irradiances are analyzed using the EEMD (Ensemble Empirical Mode Decomposition) method to determine the phase and amplitude of 27-day solar rotational variation in TSI and SSI. Results: The mode decomposition clearly identifies 27-day solar rotational variations in SSI between 120 and 1600 nm, and there is a robust wavelength dependence in the phase of the rotational mode relative to that of TSI. The rotational modes of visible (VIS) and near infrared (NIR) are in phase with the mode of TSI, but the phase of the rotational mode of ultraviolet (UV) exhibits differences from that of TSI. While it is questionable that the VIS to NIR portion of the solar spectrum has yet been observed with sufficient accuracy and precision to determine the 11-year solar cycle variations, the temporal variations over one hundred cycles of 27-day solar rotation, independent of the two solar cycles in which they are embedded, show distinct solar rotational modulations at each wavelength.

Spectral Solar Irradiance↗

Dynamic Triple-Mode Sorption and Outgassing in Materials

Moisture uptake and outgassing can be detrimental to a system by altering the chemical and mechanical properties of materials within the system over time. In this work, we conducted isotherm experiments to investigate dynamic moisture sorption and desorption in markedly different materials, i.e., a polymeric material, Sylgard-184 and a ceramic aluminosilicate material, Zircar RS-1200, at different temperatures (30 °C–70 °C) by varying the water activity (0.0–0.90). Sylgard-184 showed a linear sorption and outgassing behavior with no-hysteresis over the entire temperature and water activity range considered here. Whereas, the sorption and outgassing of Zircar RS-1200 was highly non-linear with significant hysteresis, especially at higher water activities, at all temperatures considered here. The type of hysteresis suggested the presence of mesopores in Zircar RS-1200, whereas the lack of hysteresis in Sylgard-184 indicates that it has a nonporous structure. A diffusion model coupled with a dynamic, triple-mode sorption (Langmuir, Henry, and pooling modes) model employed in this study matched our experimental data very well and provides mechanistic insight into the processes. Our triple-mode sorption model was adaptive enough to (1) model these distinctly different materials and (2) predict sorption and outgassing under conditions that are distinctly different from the parameterization experiments.

36 MATERIALS SCIENCE↗