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

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All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Operational Assimilation of GOES Data into a Mesoscale Model

A technique has been developed for assimilating GOES-derived skin temperature tendencies and insolation into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature change closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite- observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. The technique has been employed on a semi-operational basis at the Global Hydrology and Climate Center (GHCC) within the Penn State/National Center for Atmospheric Research (PSU/NCAR) Mesoscale Model (MM5) since 1 November 1998. We performed the assimilation on a model grid centered over the Southeastern US. In addition, a control run without assimilation was performed to provide insight into the performance of the assimilation technique. Bulk verification statistics (BIAS and RMSE) of surface air temperature and relative humidity of more than 250 case days has been performed to date. Results show that assimilation of the satellite data results reduces both the bias and RMSE for simulations of surface air temperature and relative humidity. We are working with forecasters at the National Weather Service Forecast Office located in Birmingham, AL to evaluate the impact of the assimilation on precipitation forecasts. In addition, work is currently underway to determine the ability of both the assimilation technique and Early Eta to sense the significant changes that occur in both leaf expansion and soil moisture conditions during the Spring-Summer of 1999. This will be accomplished via examination of the simulated surface energy budgets from both modeling systems.

Lapenta, William↗
NASA NTRS1998

Assimilation of Goes-Derived Skin Temperature Tendencies into Mesoscale Models to Improve Forecasts of near Surface Air Temperature and Mixing Ratio

A technique has been developed for assimilating GOES-FR skin temperature tendencies into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature chance closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48 h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, the need to specify poorly known soil and vegetative characteristics is eliminated. The GOES assimilation technique has been incorporated into the PSU/NCAR MM5. Results will be presented to demonstrate the ability of the assimilation scheme to improve short- term (0-48h) simulations of near-surface air temperature and mixing ratio during the warm season for several selected cases which exhibit a variety of atmospheric and land-surface conditions. In addition, validation of terms in the simulated surface energy budget will be presented using in situ data collected at the Southern Great Plains (SGP) Cloud And Radiation Testbed (CART) site as part of the Atmospheric Radiation Measurements Program (ARM).

Lapenta, William M.↗
NASA NTRS2017

Anisotropic Copoly(Imide Oxetane) Coatings and Articles of Manufacture, Copoly(Imide Oxetane)s Containing Pendant Fluorocarbon Moieties, Oligomers and Processes Therefor

Copoly(imide oxetane) materials are disclosed that can exhibit a low surface energy while possessing the mechanical, thermal, chemical and optical properties associated with polyimides. The copoly(imide oxetane)s are prepared using a minor amount of fluorinated oxetane-derived oligomer with sufficient fluorine-containing segments of the copoly(imide oxetane)s that migrate to the exterior surface of the polymeric material to yield low surface energies. Thus the coatings and articles of manufacture made with the copoly(imide oxetane)s of this invention are characterized as having an anisotropic fluorine composition. The low surface energies can be achieved with very low content of fluorinated oxetane-derived oligomer. The copolymers of this invention can enhance the viability of polyimides for many applications and may be acceptable where homopolyimide materials have been unacceptable.

Wohl, Christopher J.↗
NASA NTRS1995

Adhesion, friction, and wear behavior of clean metal-ceramic couples

When a clean metal is brought into contact with a clean, harder ceramic in ultrahigh vacuum, strong bonds form between the two materials. The interfacial bond strength between the metal and ceramic surfaces in sliding contact is generally greater than the cohesive bond strength in the metal. Thus, fracture of the cohesive bonds in the metal results when shearing occurs. These strong interfacial bonds and the shearing fracture in the metal are the main causes of the observed wear behavior and the transfer of the metal to the ceramic. In the literature, the surface energy (bond energy) per unit area of the metal is shown to be related to the degree of interfacial bond strength per unit area. Because the two materials of a metal-ceramic couple have markedly different ductilities, contact can cause considerable plastic deformation of the softer metal. It is the ductility of the metal, then, that determines the real area of contact. In general, the less ductile the metal, the smaller the real area of contact. The coefficient of friction for clean surfaces of metal-ceramic couples correlates with the metals total surface energy in the real area of contact gamma A (which is the product of the surface energy per unit area of the metal gamma and the real area of contact (A)). The coefficient of friction increases as gamma A increases. Furthermore, gamma A is associated with the wear and transfer of the metal at the metal-ceramic interface: the higher the value of gamma A, the greater the wear and transfer of the metal.

Miyoshi, Kazuhisa↗
NASA NTRS2013

The Response of the South Asian Summer Monsoon Circulation to Intensified Irrigation in Global Climate Model Simulations

Agricultural intensification in South Asia has resulted in the expansion and intensification of surface irrigation over the twentieth century. The resulting changes to the surface energy balance could affect the temperature contrasts between the South Asian land surface and the equatorial Indian Ocean, potentially altering the South Asian Summer Monsoon (SASM) circulation. Prior studies have noted apparent declines in the monsoon intensity over the twentieth century and have focused on how altered surface energy balances impact the SASM rainfall distribution. Here, we use the coupled Goddard Institute for Space Studies ModelE-R general circulation model to investigate the impact of intensifying irrigation on the large-scale SASM circulation over the twentieth century, including how the effect of irrigation compares to the impact of increasing greenhouse gas (GHG) forcing. We force our simulations with time-varying, historical estimates of irrigation, both alone and with twentieth century GHGs and other forcings. In the irrigation only experiment, irrigation rates correlate strongly with lower and upper level temperature contrasts between the Indian sub-continent and the Indian Ocean (Pearson's r = -0.66 and r = -0.46, respectively), important quantities that control the strength of the SASM circulation. When GHG forcing is included, these correlations strengthen: r = -0.72 and r = -0.47 for lower and upper level temperature contrasts, respectively. Under irrigated conditions, the mean SASM intensity in the model decreases only slightly and insignificantly. However, in the simulation with irrigation and GHG forcing, inter-annual variability of the SASM circulation decreases by *40 %, consistent with trends in the reanalysis products. This suggests that the inclusion of irrigation may be necessary to accurately simulate the historical trends and variability of the SASM system over the last 50 years. These findings suggest that intensifying irrigation, in concert with increased GHG forcing, is capable of reducing the variability of the simulated SASM circulation and altering the regional moisture transport by limiting the surface warming and reducing land-sea temperature gradients.

amplification↗
DOE OSTI2020

Where Are White Roofs More Effective in Cooling the Surface?

Solar reflective roofs (also called white or cool roofs) are a common heat mitigation strategy. By reflecting more sunlight than regular roofs, cool roofs experience lower surface temperatures and produce less heating of the surrounding air. The effectiveness of cool roofs, quantified by the surface temperature difference between cool roofs and regular roofs ??????, is known to vary spatially. A common perception is that ?????? is controlled by solar radiation that reaches the roof surface. Here we use an Earth System Model and a surface energy balance model to show that the spatial variability of ??????, when normalized by the albedo difference between cool roofs and regular roofs (????), is in fact more controlled by an energy distribution factor that encodes the efficiencies of surface energy balance components in dissipating heat. Our results suggest that painting the roof white is more effective in reducing the roof surface temperature when the roof has less water holding capacity and smaller thermal admittance and is located in places with more solar radiation, less precipitation, and lower wind speed.

Wang, Linying↗
NASA NTRS2022

Impact of the Arctic Oscillation from March on summertime sea ice

Current understanding of the cold season Arctic oscillation (AO) impact on the summertime sea ice is revisited in this study by analyzing the role from each month. Earlier studies examined the prolonged AO impact using a smooth average over 1–2 seasons (e.g. December–March, December–April, March–May), ignoring large month-to-month AO variability. This study finds that the March AO is most influential on the summertime sea ice loss. First, the March AO is most highly negative-correlated with the AO in summer. Secondly, surface energy budget, sea level pressure, and low-tropospheric circulation exhibit that their time-lagged responses to the positive (negative) phase of the March AO grow with time, transitioning to the patterns associated with the negative (positive) phase of the AO that induces sea ice decrease (increase) in summer. Time evolution of the surface energy budget explains the growth of the sea ice concentration anomaly in summer, and a warming-to-cooling transition in October. The regional difference in sea ice anomaly distribution can be also explained by circulation and surface energy budget patterns. The sea ice concentration along the pan-Arctic including the Laptev, East Siberian, Chukchi, and Beaufort Sea decreases (increases) in summer in response to the positive (negative) phase of the March AO, while the sea ice to the northeast of Greenland increases (decreases). This sea ice response is better represented by the March AO than by the seasonally averaged winter AO, suggesting that the March AO can play more significant role. This study also finds that the sea ice decrease in response to the positive AO is distinctively smaller in the 20th century than in the 21st century, along with the opposite sea ice response over the Canada Basin due to circulation difference between the two periods.

Arctic Oscillation↗
NASA NTRS1998

Influence of Soil Heterogeneity on Mesoscale Land Surface Fluxes During Washita '92

The influence of soil heterogeneity on the partitioning of mesoscale land surface energy fluxes at diurnal time scales is investigated over a 10(exp 6) sq km domain centered on the Little Washita Basin, Oklahoma, for the period June 10 - 18, 1992. The sensitivity study is carried out using MM5/PLACE, the Penn State/NCAR MM5 model enhanced with the Parameterization for Land-Atmosphere-Cloud Exchange or PLACE. PLACE is a one-dimensional land surface model possessing detailed plant and soil water physics algorithms, multiple soil layers, and the capacity to model subgrid heterogeneity. A series of 12-hour simulations were conducted with identical atmospheric initialization and land surface characterization but with different initial soil moisture and texture. A comparison then was made of the simulated land surface energy flux fields, the partitioning of net radiation into latent and sensible heat, and the soil moisture fields. Results indicate that heterogeneity in both soil moisture and texture affects the spatial distribution and partitioning of mesoscale energy balance. Spatial averaging results in an overprediction of latent heat flux, and an underestimation of sensible heat flux. In addition to the primary focus on the partitioning of the land surface energy, the modeling effort provided an opportunity to examine the issue of initializing the soil moisture fields for coupled three-dimensional models. For the present case, the initial soil moisture and temperature were determined from off-line modeling using PLACE at each grid box, driven with a combination of observed and assimilated data fields.

Jasinski, Michael F.↗
NASA NTRS1998

An Assessment of Molten Metal Detachment Hazards During Electron Beam Welding in Space

The safety issue has been raised with regards to potential molten metal detachments from the weld pool and cold filler wire during electron beam welding in space. This investigation was undertaken to evaluate if molten metal could detach and come in contact with astronauts and burn through the fabric of the astronauts' Extravehicular Mobility Unit (EMU) during electron beam welding in space. Molten metal detachments from either the weld/cut substrate or weld wire could present harm to a astronaut if the detachment was to burn through the fabric of the EMU. Theoretical models were developed to predict the possibility and size of the molten metal detachment hazards during the electron beam welding exercises at Low Earth Orbit (LEO). The primary molten metal detachment concerns were those cases of molten metal separation from the metal surface due to metal cutting, weld pool splashing, entrainment and release of molten metal due to filler wire snap-out from the weld puddle, and molten metal accumulation and release from the end of the weld wire. Some possible ways of obtaining molten metal drop detachments would include an impulse force, or bump, to the weld sample, cut surface, or filler wire. Theoretical models were developed for these detachment concerns from principles of impact and kinetic energies, surface tension, drop geometry, surface energies, and particle dynamics. The surface tension represents the force opposing the liquid metal drop from detaching whereas the weight of the liquid metal droplet represents a force that is tending to detach the molten metal drop. Theoretical calculations have indicated that only a small amount of energy is required to detach a liquid metal drop; however, much of the energy of an impact is absorbed in the sample or weld plate before it reaches the metal drop on the cut edge or surface. The tendency for detachment is directly proportional to the weld pool radius and metal density and inversely proportional to the surface tension of the liquid metal. For a detachment the initial kinetic energy of the weld pool with respect to the plate has to exceed the energy to form the extra surface required for the detachment of the pool. The difficulty is in transferring the energy from the point of impact through the plate and sample to the cut edge. It is likely that not all of the kinetic energy is available for detaching the pool; some may be sequestered in weld pool oscillations. The coefficient of restitution for the collision will be lower than one if irreversible deformation, for example plastic flow deformation, takes place during the collision. Thus determining the amount of energy from an impact that actually reaches the molten metal droplet is critical. Various molten metal detachment scenarios were tested experimentally in an enclosed vacuum chamber using the Ukrainian Universal Hand Tool, an electron beam welder designed for space welding. The experimental testing was performed in a 4 ft. X 4 ft. vacuum chamber at Marshall Space Flight Center, evacuated to vacuum levels of at least 50 microTorr, and also some welding garment material was utilized to observe the effect of the molten metal detachments on the material. A "carillon" apparatus consisting of four pendulum hammer strikers, each weighing approximately 3.65 lbs, raised to predetermined specific heights was used to apply an impact force to the weld sample/plate during electron beam welding and cutting exercises. The strikers were released by switching on an electric motor to rotate a pin holding wires retaining the strikers at desired heights. The specimens were suspended so as to be free to respond to the blows with a sudden velocity increment. The specimens were mounted on a hinged plate for minimizing effective mass with the option to fasten it down so as to raise its effective mass closer to that anticipated for an actual space welding scenario. Measurements were made of the impact energy and the horizontal fling distances of the detached metal drops. It was not particularly easy to generate the detachments for this experiment. This document presents the details of the theoretical modeling effort and a summary of the experimental effort to measure molten metal drop detachments from terrestrial electron beam welding in the enclosed vacuum chamber. The results of the experimental effort have shown that molten metal detachments can occur from the sample/weld plate only if a sufficiently large impact force is applied to the weld plate. A "weld pool detachment parameter" was determined to indicate whether detachment would occur. Detachment can be either full or partial (dripping), Partial detachment means that the weld pool detached from one side of the liquid-solid boundary so as to leave a hole at the puddle site but remained attached over part of the liquid-solid boundary and dripped down the plate with no fully detached material detected. Full detachment, however, does not necessarily mean that the whole pool fully detached; in some cases only a smaller portion of the pool detached, the remainder dripping down the plate. The weld pool detachment parameter according to theory and according to the empirical data allows a determination of whether full detachments might occur. Theoretical calculations indicated titanium alloy would be the most difficult from which to detach molten metal droplets followed by stainless steel and then by aluminum. The experimental results were for the most part consistent with the theoretical analysis and predictions. The above theory is applicable to other situations as desired for assessing the potential for molten metal detachments.

Fragomeni, James M.↗
NASA NTRS2000

Protein Crystal Growth Dynamics and Impurity Incorporation

The general concepts and theories of crystal growth are proven to work for biomolecular crystallization. This allowed us to extract basic parameters controlling growth kinetics - free surface energy, alpha, and kinetic coefficient, beta, for steps. Surface energy per molecular site in thermal units, alpha(omega)(sup 2/3)/kT approx. = 1, is close to the one for inorganic crystals in solution (omega is the specific molecular volume, T is the temperature). Entropic restrictions on incorporation of biomolecules into the lattice reduce the incorporation rate, beta, by a factor of 10(exp 2) - 10(exp 3) relative to inorganic crystals. A dehydration barrier of approx. 18kcal/mol may explain approx. 10(exp -6) times difference between frequencies of adding a molecule to the lattice and Brownian attempts to do so. The latter was obtained from AFM measurements of step and kink growth rates on orthorhombic lysozyme. Protein and many inorganic crystals typically do not belong to the Kossel type, thus requiring a theory to account for inequivalent molecular positions within its unit cell. Orthorhombic lysozyme will serve as an example of how to develop such a theory. Factors deteriorating crystal quality - stress and strain, mosaicity, molecular disorder - will be reviewed with emphasis on impurities. Dimers in ferritin and lysozyme and acetylated lysozyme, are microheterogeneous i.e. nearly isomorphic impurities that are shown to be preferentially trapped by tetragonal lysozyme and ferritin crystals, respectively. The distribution coefficient, K defined as a ratio of the (impurity/protein) ratios in crystal and in solution is a measure of trapping. For acetylated lysoyzme, K = 2.15 or, 3.42 for differently acetylated forms, is independent of both the impurity and the crystallizing protein concentration. The reason is that impurity flux to the surface is constant while the growth rate rises with supersaturation. About 3 times lower dimer concentration in space grown ferritin and lysozyme crystals might be examples explaining higher quality of the space grown protein crystal. Depletion of solution with respect to isomorphic impurities around a growing crystal may be K times deeper than with respect to the crystallizing protein.

Chernov, Alex A.↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Characterization of Lanthanum Monazite Surface Chemistry and Crystal Morphology through Density Functional Theory and Experimental Approaches

Monazite is a rare earth element (REE)-containing mineral that consists of (REE)PO 4 formal units and is one of the most important sources of these critical materials. The concentration of REEs from mined monazite ore often involves froth flotation, which is a beneficiation process that enhances the efficiency of downstream processing. The effectiveness of froth flotation is largely governed by the ability of collector agents to selectively bind to monazite particles. Thus, a molecular-level understanding of monazite interfacial chemistry is integral to the design of effective collector agents. To address this need, we performed density functional theory (DFT) calculations and a variety of experimental techniques to characterize La-monazite and elucidate its crystal morphology. Interestingly, we find minimal differences in the predicted morphologies of La-monazite for hydrous and anhydrous environments, which are largely dominated by low-index facets (e.g., {110}, {100}, and {010}). Indexing of synthesized La-monazite crystals via X-ray diffraction also uncovers {110} and {100} as the predominant facets. The average surface energies of 0% and 100% water coverage La-monazite crystals were predicted to be 0.87 and 0.76 J/m 2 , respectively, while calorimetry suggests values of 1.30 and 1.15 J/m 2 , respectively. The apparent discrepancies between the theoretical and experimental values are expected and attributed to defects present in physical crystals, in contrast to the perfect mineral surfaces in simulations. The difference in surface energy between the 0% and 100% water coverage morphologies predicted by theory is consistent with the value measured via calorimetry. DFT reveals a wide range of adsorption energies for water across the studied facets, but in all cases, water is predicted to strongly bind to monazite surfaces with an average adsorption energy of -92.7 kJ/mol for a La-monazite single crystal. Finally, this study provides the groundwork necessary for the rational design of froth flotation collector agents by granting molecular-level insight into the predominant facets of monazite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tuning Strong Metal–Support Interactions via Synergistic Alloying

The encapsulation phenomenon associated with strong metal-support interaction (SMSI) has been largely restricted to catalyst systems consisting of group VIII metals with high surface energy and reducible transition metal oxide supports with low surface energy. Here, we demonstrate an encapsulation phenomenon that, while sharing morphological similarities with conventional SMSI, follows a distinctive pathway. This is shown by the encapsulation of CuAu nanoparticles (NPs) supported on highly ordered pyrolytic graphite (HOPG). Through dynamic monitoring of Cu, Au, and Cu 50 Au 50 NPs in an oxidizing atmosphere using ambient-pressure X-ray photoelectron spectroscopy, we show that this spontaneous encapsulation is achieved through the synergistic effect of the alloying elements. Specifically, the surface segregation of Cu promotes dissociative O 2 adsorption, leading to the formation of atomic O species, while the subsurface enrichment of Au hinders O incorporation into the bulk of CuAu NPs. Consequently, O spillover onto the graphite support occurs, resulting in the oxidation of the HOPG surface into graphitic oxide species. The higher affinity of the graphitic oxide species toward the Cu-segregated surface prompts their migration from the HOPG support to encapsulate the CuAu NPs. Finally, these results transcend the conventional SMSI and bear practical implications for the design and development of heterogeneous catalysts, particularly in carbon-supported alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Responsive blends of block copolymers stabilize the hexagonally perforated lamellae morphology

Blends of block copolymers can form phases and exhibit features distinct from the constituent materials. Herein we study thin film blends of cylinder-forming and lamellar-forming block copolymers across a range of substrate surface energies. Blend materials are responsive to interfacial energy, allowing selection of pure or coexisting phases based on surface chemistry. Blending stabilizes certain motifs that are typically metastable, and can be used to generate pure hexagonally perforated lamellar thin films across a range of film thicknesses and surface energies. This tolerant behavior is ascribed to the ability of blend materials to redistribute chains to stabilize otherwise high-energy defect structures. The blend responsiveness allows the morphology to be spatially defined through multi-tone chemical surface patterns.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2008

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Frankland, Sarah-Jane V.↗
NASA NTRSDate not supplied

Communicating Metrics of Land Surface Temperature Variability Using Multi-sensor Machine Learning

Land surface temperature (LST) is a key climate observable used to detect changes in the Earth’s surface energy budget that influence carbon and water cycles. Land surface temperature exhibits strong diurnal variability, which geostationary satellites can observe at scale thanks to their temporal resolution. Due to anthropogenic climate and land use changes, the surface energy balance has been considerably modified and may be described by changes in diurnal temperature range and extremes. Using high performance computing and datasets from the NASA Earth Exchange, we exploit co-located, co-temporal observations from low-earth orbit (LEO) and geostationary (GEO) sensors to develop a deep learning-based method for LEO-to-GEO algorithm emulation. Our model is trained to predict MODIS Terra LST from GOES-16 thermal bands and achieves validation error <2K. Application of the model to unseen times of day (observed by MODIS Aqua) and a new GEO sensor (Himawari-8) observing an unseen spatial domain, demonstrate the generalization of the deep learning model across space, time and spectra. Further, time series clustering approaches are examined with the objective of identifying key indicators of change in diurnal cycling and extremes on a continental scale. Communicating LST variability observed by geostationary satellites can have impacts in multiple disciplines, from understanding of snow, vegetation and soil dynamics, to recognizing trends in heat events relevant to human health.

Kate Duffy↗
NASA NTRSDate not supplied

LEO Sensor to GEO Sensor Algorithm Transfer Models for Land Surface Temperature

Land surface temperature (LST) is a key climate observable used to detect changes in the Earth’s surface energy budget that influence carbon and water cycles. Land surface temperature exhibits strong diurnal variability, which geostationary satellites can observe at scale thanks to their temporal resolution. Due to anthropogenic climate and land use changes, the surface energy balance has been considerably modified and may be described by changes in diurnal temperature range and extremes. Using high performance computing and datasets from the NASA Earth Exchange, we exploit co-located, co-temporal observations from low-earth orbit (LEO) and geostationary (GEO) sensors to develop a deep learning-based method for LEO-to-GEO algorithm emulation. Our model is trained to predict MODIS Terra LST from GOES-16 thermal bands and achieves validation error <2K. Application of the model to unseen times of day (observed by MODIS Aqua) and a new GEO sensor (Himawari-8) observing an unseen spatial domain, demonstrate the generalization of the deep learning model across space, time and spectra. Communicating diurnal LST variability observed by geostationary satellites can have impacts in multiple disciplines, from understanding of snow, vegetation and soil dynamics, to recognizing trends in heat events relevant to human health.

Kate Marie Duffy↗
NASA NTRS2017

The Effect of the Spin-Forbidden Co((sup 1) Sigma plus) plus O((sup 3) P) Yields CO2 (1 Sigma (sub G) plus) Recombination Reaction on Afterbody Heating of Mars Entry Vehicles

Vibrationally excited CO2, formed by two-body recombination from CO((sup 1) sigma plus) and O((sup 3) P) in the wake behind spacecraft entering the Martian atmosphere reaction, is potentially responsible for the higher than anticipated radiative heating of the backshell, compared to pre-flight predictions. This process involves a spin-forbidden transition of the transient triplet CO2 molecule to the longer-lived singlet. To accurately predict the singlet-triplet transition probability and estimate the thermal rate coefficient of the recombination reaction, ab initio methods were used to compute the first singlet and three lowest triplet CO2 potential energy surfaces and the spin-orbit coupling matrix elements between these states. Analytical fits to these four potential energy surfaces were generated for surface hopping trajectory calculations, using Tully's fewest switches surface hopping algorithm. Preliminary results for the trajectory calculations are presented. The calculated probability of a CO((sup 1) sigma plus) and O((sup 3) P) collision leading to singlet CO2 formation is on the order of 10 (sup -4). The predicted flowfield conditions for various Mars entry scenarios predict temperatures in the range of 1000 degrees Kelvin - 4000 degrees Kelvin and pressures in the range of 300-2500 pascals at the shoulder and in the wake, which is consistent with a heavy-particle collision frequency of 10 (sup 6) to 10 (sup 7) per second. Owing to this low collision frequency, it is likely that CO((sup 1) sigma plus) molecules formed by this mechanism will mostly be frozen in a highly nonequilibrium rovibrational energy state until they relax by photoemission.

CO2 recombination↗