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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Land Surface Phenology from MODIS: Characterization of the Collection 5 Global Land Cover Dynamics Product

Information related to land surface phenology is important for a variety of applications. For example, phenology is widely used as a diagnostic of ecosystem response to global change. In addition, phenology influences seasonal scale fluxes of water, energy, and carbon between the land surface and atmosphere. Increasingly, the importance of phenology for studies of habitat and biodiversity is also being recognized. While many data sets related to plant phenology have been collected at specific sites or in networks focused on individual plants or plant species, remote sensing provides the only way to observe and monitor phenology over large scales and at regular intervals. The MODIS Global Land Cover Dynamics Product was developed to support investigations that require regional to global scale information related to spatiotemporal dynamics in land surface phenology. Here we describe the Collection 5 version of this product, which represents a substantial refinement relative to the Collection 4 product. This new version provides information related to land surface phenology at higher spatial resolution than Collection 4 (500-m vs. 1-km), and is based on 8-day instead of 16-day input data. The paper presents a brief overview of the algorithm, followed by an assessment of the product. To this end, we present (1) a comparison of results from Collection 5 versus Collection 4 for selected MODIS tiles that span a range of climate and ecological conditions, (2) a characterization of interannual variation in Collections 4 and 5 data for North America from 2001 to 2006, and (3) a comparison of Collection 5 results against ground observations for two forest sites in the northeastern United States. Results show that the Collection 5 product is qualitatively similar to Collection 4. However, Collection 5 has fewer missing values outside of regions with persistent cloud cover and atmospheric aerosols. Interannual variability in Collection 5 is consistent with expected ranges of variance suggesting that the algorithm is reliable and robust, except in the tropics where some systematic differences are observed. Finally, comparisons with ground data suggest that the algorithm is performing well, but that end of season metrics associated with vegetation senescence and dormancy have higher uncertainties than start of season metrics.

Land cover dynamics↗
DOE OSTI2020

Light cone dynamics in excitonic states of two-component Bose and Fermi gases

Herein we consider the non-equilibrium dynamics of two-component one dimensional quantum gases in the limit of extreme population imbalance where the minority species has but a single particle. We consider the situation where the gas is prepared in a state with a single spatially localized exciton: the single particle of the minority species is spatially localized while the density of the majority species in the vicinity of the minority particle sees a depression. Remarkably, we are able to consider cases where the gas contains on the order of $N$ = 100 particles, comparable to that studied in experiments on cold atomic gases. We are able to do so by exploiting the integrability of the gas together with the observation that the excitonic state can be constructed through a simple superposition of exact eigenstates of the gas. The number of states in this superposition, rather than being exponentially large in the number of particles, scales linearly with $N$. We study the evolution of such spatially localized states in both strongly interacting Bose and Fermi gases. The behavior of the light cones when the interaction strength and density of the gas is varied can be understood from exact results for the spin excitation spectrum in these systems. We argue that the light cone in both cases exhibits scaling collapse. However unique to the Bose gas, we show that the presence of gapped finite-momentum roton-like excitations provide the Bose gas dynamics with secondary light cones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1984

Computer simulation of protein systems

Ligand binding to dihydrofolate reductase (DHFR) is discussed. This is an extremely important enzyme, as it is the target of several drugs (inhibitors) which are used clinically as antibacterials, antiprotozoals and in cancer chemotherapy. DHFR catalyzes the NADPH (reduced nicotinamide adenine dinucleotide phosphate) dependent reduction of dihydrofolate to tetrahydrofolate, which is used in several pathways of purine and pyrimidine iosynthesis, including that of thymidylate. Since DNA synthesis is dependent on a continuing supply of thymidylate, a blockade of DHFR resulting in a depletion of thymidylate can lead to the cessation of growth of a rapidly proliferating cell line. DHFR exhibits a significant species to species variability in its sensitivity to various inhibitors. For example, trimethoprim, an inhibitor of DHFR, binds to bacterial DHFR's 5 orders of magnitude greater than to vertebrate DHFR's. The structural mechanics, dynamics and energetics of a family of dihydrofolate reductases are studied to rationalize the basis for the inhibitor of these enyzmes and to understand the molecular basis of the difference in the binding constants between the species. This involves investigating the conformational changes induced in the protein on binding the ligand, the internal strain imposed by the enzyme on the ligand, the restriction of fluctuations in atom positions due to binding and the consequent change in entropy.

Osguthorpe, D. J.↗
NASA NTRS2005

Afterbody Heating Predictions for a Mars Science Laboratory Entry Vehicle

The Mars Science Laboratory mission intends to deliver a large rover to the Martian surface within 10 km of its target site. One candidate entry vehicle aeroshell consists of a 3.75-m diameter, 70-deg sphere-cone forebody and a biconic afterbody similar to that of Viking. This paper presents computational fluid dynamics predictions of laminar afterbody heating rates for this configuration and a 2010 arrival at Mars. Computational solutions at flight conditions used an 8-species Mars gas model in chemical and thermal non-equilibrium. A grid resolution study examined the effects of mesh spacing on afterbody heating rates and resulted in grids used for heating predictions on a reference entry trajectory. Afterbody heating rate reaches its maximum value near 0.6 W/sq cm on the first windward afterbody cone at the time of peak freestream dynamic pressure. Predicted afterbody heating rates generally are below 3% of the forebody laminar nose cap heating rate throughout the design trajectory. The heating rates integrated over time provide total heat load during entry, which drives thermal protection material thickness.

Edquist, Karl T.↗
DOE OSTI2023

Uncovering a miltiradiene biosynthetic gene cluster in the Lamiaceae reveals a dynamic evolutionary trajectory

The spatial organization of genes within plant genomes can drive evolution of specialized metabolic pathways. Terpenoids are important specialized metabolites in plants with diverse adaptive functions that enable environmental interactions. Here, we report the genome assemblies of Prunella vulgaris, Plectranthus barbatus, and Leonotis leonurus. We investigate the origin and subsequent evolution of a diterpenoid biosynthetic gene cluster (BGC) together with other seven species within the Lamiaceae (mint) family. Based on core genes found in the BGCs of all species examined across the Lamiaceae, we predict a simplified version of this cluster evolved in an early Lamiaceae ancestor. The current composition of the extant BGCs highlights the dynamic nature of its evolution. We elucidate the terpene backbones generated by the Callicarpa americana BGC enzymes, including miltiradiene and the terpene (+)-kaurene, and show oxidization activities of BGC cytochrome P450s. Our work reveals the fluid nature of BGC assembly and the importance of genome structure in contributing to the origin of metabolites.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Static and dynamic properties of multi-ionic plasma mixtures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, "Pseudo-Ions in Jellium" (PIJ), based on an iso-electronic assumption (iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Further, applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Mechanisms of Al3+ dimerization in alkaline solutions

The molecular speciation of aluminum (Al3+) in alkaline solutions is fundamental to its precipitation chemistry within a number of industrial applications that include ore renement and industrial processing of Al wastes. Under these conditions, Al3+ is predominantly Al(OH) {4 , while at high [Al] dimeric species also known to form. To date, the mechanism of dimer formation remains unclear and it is likely infuenced by complex ion ion interactions. In the present work, we investigate the role of ion pairing and a suite of potential dimerization pathways using a three-pronged approach that consists of density functional theory-based molecular dynamics (DFTMD), static DFT calculations (sDFT) and semi-empirical density functional tight binding molecular dynamics (SEMD). Specic cation eects imparted by the background electrolyte cations Na+, Li+ and K+ have been examined. Our simulations predict that when the Al species are ion paired with either cation the formation of the oxo-bridged Al2O(OH) 2{6 is favored with respect to the dihydroxo-bridged Al2(OH) 2{8 , in agreement with previousspectroscopic work. The formation of both dimers rst proceeds by bridging of two monomeric units via one hydroxo ligand, leading to a labile Al2(OH) 2{8 isomer. The eect of contact ion pairing of Li+ and K+ on the dimerization energetics is distinctly more favorable than that of Na+, which may have an impact on further ligomerization.

Pouvreau, Maxime↗
NASA NTRS1981

The Fabry-Perot Interferometer on Dynamics Explorer

The Fabry-Perot Interferometer (FPI) on Dynamics Explorer is a remote sensing instrument designed to measure the temperature, meridional wind and density of the metastable atoms O(1S) and O(1D), and the ion O(plus)(2P) in the thermosphere. The measurements are made with a stable, high resolution Fabry-Perot etalon, which performs a wavelength analysis on the light detected from the thermospheric emission features by spatially scanning the interference fringe plane with a multichannel array detector. The wavelength analysis characterizes the Doppler line profile of the emitting species. A sequential altitude scan, performed by a commandable horizon scan mirror, provides a cross-sectional view of the thermodynamic and dynamic state of the thermosphere below the orbit of the Dynamics Explorer B satellite.

Hays, P. B.↗
DOE OSTI2022

Effect of iron redox ratio on the structures of boroaluminosilicate glasses

Iron oxide is commonly found in natural or industrial glass compositions and can exist as ferrous (Fe 2+ ) or ferric (Fe 3+ ) species, with their ratios depending on glass composition, temperature, pressure and the redox reactions during the glass forming process. The iron redox ratio plays an important role on silicate glass structures and consequently various properties. This work aims to study the effect of iron oxide, and particularly the iron redox ratio, on the structures of borosilicate and boroaluminosilicate glasses using molecular dynamics simulations with newly developed iron potential parameters that are compatible with the borosilicate potentials. The results provide detailed cation coordination states of both iron species and the effect of redox ratio on boron coordination and other structural features. Particularly, competition for charge compensating modifier cations (such as Na + ) among the fourfold-coordinated cations such as B 3+ , Al 3+ , and Fe 3+ is investigated by calculating the cation–cation pair distribution functions and coordination preferential ratios. The results show that the trivalent ferric ions, with a shorter Fe–O bond distance and better defined first coordiation shell with mainly four-fold coordination, act as a glass former whereas the divalent ferrous ions mainly play the role of glass modifier. The ferrous/ferric ratio (Fe 2+ /Fe 3+ ) was found to affect the glass chemistry and hence glass properties by regulating the amount of four-coordinated boron, the fraction of non-briding oxygen and other features. Finally, the results are compared with available experimental data to gain insights of the complex structures and charge compensation schemes of the glass system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Population Dynamics and Temporal Trends of Bull Trout in the East Fork Salmon River, Idaho

Abstract Because of their long-term listing under the Endangered Species Act, much interest has been placed on estimating population vital rates for Bull Trout Salvelinus confluentus, but the biotic and abiotic factors that influence the interannual variability in those vital rates have rarely been evaluated. We used mark–recapture data to estimate fish growth, survival, and trends in abundance for fluvial adult Bull Trout in the East Fork Salmon River, Idaho. Over an 8-year period, a total of 1,205 individual Bull Trout were collected at a weir on the East Fork Salmon River (29 km upstream of its confluence with the Salmon River) during June–September, of which 420 were recaptures from prior years. Bull Trout varied in length from 215 to 756 mm and achieved a slightly larger asymptotic length and a slightly lower rate of growth relative to other fluvial and adfluvial Bull Trout populations. Apparent survival averaged 0.42 across all years, which was similar to previous studies estimating apparent survival for Bull Trout. The number of emigrating anadromous salmonid smolts in the upper Salmon River basin positively influenced East Fork Salmon River Bull Trout growth and survival, and survival was higher in years with lower annual discharge. Assessment of population growth via linear regression analysis indicated that the Bull Trout population was increasing during the study period (λ = 1.08; 95% confidence interval = 1.03–1.14). Our findings highlight the ecological link between the abundance of wild and hatchery Chinook Salmon Oncorhynchus tshawytscha, Sockeye Salmon O. nerka, and steelhead O. mykiss smolts and growth and survival of adult Bull Trout in systems where these species occur in sympatry.

Roth, Curtis J.↗
DOE OSTI2020

Recent accelerated diversification in rosids occurred outside the tropics

Conflicting relationships have been found between diversification rate and temperature across disparate clades of life. Here, we use a supermatrix comprising nearly 20,000 species of rosids—a clade of ~25% of all angiosperm species—to understand global patterns of diversification and its climatic association. Our approach incorporates historical global temperature, assessment of species’ temperature niche, and two broad-scale characterizations of tropical versus non-tropical niche occupancy. We find the diversification rates of most subclades dramatically increased over the last 15 million years (Myr) during cooling associated with global expansion of temperate habitats. Climatic niche is negatively associated with diversification rates, with tropical rosids forming older communities and experiencing speciation rates ~2-fold below rosids in cooler climates. Our results suggest long-term cooling had a disproportionate effect on non-tropical diversification rates, leading to dynamic young communities outside of the tropics, while relative stability in tropical climes led to older, slower-evolving but still species-rich communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Effect of fuel composition and EGR on spark-ignited engine combustion with LPG fueling: Experimental and numerical investigation

This paper presents an experimental and numerical investigation of a spark-ignited (SI) cooperative fuel research (CFR) engine fueled with different liquefied petroleum gas (LPG) fuels and exhaust gas recirculation (EGR). Here, the effects of LPG fuel composition on engine combustion characteristics are initially evaluated at two different compression ratios (CR). Results show normal combustion at CR 7 and heavy knocking combustion at CR 10 for all the tested fuels, with a more substantial impact for the LPG fuel with high proportions of n-butane species. The Livengood-Wu (LW) integral method is then used to analyze the knock occurrence risk of individual fuel based on the reactivity of the tested fuels. The introduction of EGR then demonstrates the potential of knock intensity reduction below the borderline knock limit. A zonal-based kinetic interactions study is also performed to understand the knock mitigation effectiveness of EGR over the pressure–temperature domain relevant to SI engine operation. Finally, a multidimensional, computational fluid dynamics (CFD) simulation model is shown to predict the LPG combustion characteristics and presents the evolution of in-cylinder temperature and chemical species to demonstrate the development of end-gas autoignition events without and with EGR.

02 PETROLEUM↗
DOE OSTI2020

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

Sooting tendencies of a series of nitrogen-containing hydrocarbons (NHCs) have been recently characterized experimentally using the yield sooting index (YSI) methodology. This work aims to identify soot-relevant reaction pathways for three selected C6H15N amines, namely, dipropylamine (DPA), diisopropylamine (DIPA), and 3,3-dimethylbutylamine (DMBA) using ReaxFF molecular dynamics (MD) simulations and quantum mechanical (QM) calculations and to interpret the experimentally observed trends. ReaxFF MD simulations are performed to determine the important intermediate species and radicals involved in the fuel decomposition and soot formation processes. QM calculations are employed to extensively search for chemical reactions involving these species and radicals based on the ReaxFF MD results and also to quantitatively characterize the potential energy surfaces. Specifically, ReaxFF simulations are carried out in the NVT ensemble at 1400, 1600, and 1800 K, where soot has been identified to form in the YSI experiment. These simulations account for the interactions among test fuel molecules and pre-existing radicals and intermediate species generated from rich methane combustion, using a recently proposed simulation framework. ReaxFF simulations predict that the reactivity of the amines decrease in the order DIPA > DPA > DMBA, independent of temperature. Both QM calculations and ReaxFF simulations predict that C2H4, C3H6, and C4H8 are the main nonaromatic soot precursors formed during the decomposition of DPA, DIPA, and DMBA, respectively, and the associated reaction pathways are identified for each amine. Both theoretical methods predict that sooting tendency increases in the order DPA, DIPA, and DMBA, consistent with the experimentally measured trend in YSI. This work demonstrates that sooting tendencies and soot-relevant reaction pathways of fuels with unknown chemical kinetics can be identified efficiently through combined ReaxFF and QM simulations. Overall, predictions from ReaxFF simulations and QM calculations are consistent, in terms of fuel reactivity, major intermediates, and major nonaromatic soot precursors.

fuel decomposition↗
DOE OSTI2022

Sodium diffusion in heterogeneous porous media: Connecting laboratory experiments and simulations

Sodium has been suggested as a tracer for brine in reservoir formations where a significant amount of sodium ion is found mainly in the aqueous phase. Fortunately, the most abundant sodium isotope, 23 Na, is Nuclear Magnetic Resonance (NMR) active, making it possible to study the structure and dynamical properties of both bulk and pore confined fluid systems. We investigated the diffusion of key dissolved sodium species in bulk solution and porous media as a function of composition, ionic strength, and permeability of the carbonate samples using NMR relaxometry and pulsed-field gradient (PFG) NMR techniques. We use Indiana limestone as an example of natural porous media and water as a freely diffusible tracer and carrier. We demonstrate apparent diffusion measurement of sodium based on changes in spin–spin relaxation time (T 2 ) signal in pore confinement. The diffusion rate of sodium decreases with increasing counter-ion size. This effect is greater at higher ionic strengths and lower chemical potentials in porous media. The reactive transport code, CrunchFlow, was used to complement the NMR experiments to simulate diffusion behavior in porous media. Combining these two methods provides a powerful approach to estimating effective diffusion coefficients in heterogeneous matrices. The modeling considers the influence of physical properties (porosity and tortuosity) and chemical properties (geochemical composition and chemical gradients). The results presented in this work highlight the advantage of measuring apparent diffusivity using NMR T 2 relaxometry in conjunction with numerical simulation to derive effective diffusivity and the corresponding matrix properties (i.e., tortuosity) of the system.

58 GEOSCIENCES↗
DOE OSTI2022

Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase α-aminoacrylate intermediate

NMR-assisted crystallography-the integrated application of solid-state NMR, X-ray crystallography, and first-principles computational chemistry-holds significant promise for mechanistic enzymology: by providing atomic-resolution characterization of stable intermediates in enzyme active sites, including hydrogen atom locations and tautomeric equilibria, NMR crystallography offers insight into both structure and chemical dynamics. Here, this integrated approach is used to characterize the tryptophan synthase α-aminoacrylate intermediate, a defining species for pyridoxal-5'-phosphate-dependent enzymes that catalyze β-elimination and replacement reactions. For this intermediate, NMR-assisted crystallography is able to identify the protonation states of the ionizable sites on the cofactor, substrate, and catalytic side chains as well as the location and orientation of crystallographic waters within the active site. Most notable is the water molecule immediately adjacent to the substrate β-carbon, which serves as a hydrogen bond donor to the ε-amino group of the acid-base catalytic residue βLys87. From this analysis, a detailed three-dimensional picture of structure and reactivity emerges, highlighting the fate of the L-serine hydroxyl leaving group and the reaction pathway back to the preceding transition state. Reaction of the α-aminoacrylate intermediate with benzimidazole, an isostere of the natural substrate indole, shows benzimidazole bound in the active site and poised for, but unable to initiate, the subsequent bond formation step. When modeled into the benzimidazole position, indole is positioned with C3 in contact with the α-aminoacrylate C $\bar{β}$ and aligned for nucleophilic attack. Here, the chemically detailed, three-dimensional structure from NMR-assisted crystallography is key to understanding why benzimidazole does not react, while indole does.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Canopy tree mortality depends on the proportion of crown exposed to sunlight, but this effect varies with species' wood density

Abstract Understanding what drives changes in tree mortality as well as the covariates influencing trees' response is a research priority to predict forest responses to global change. Here, we combined drone photogrammetry and ground‐based data to assess the influence of crown exposure to light (relative to total crown area), growth deviations (relative to conspecifics), tree size, and species' wood density (as a surrogate for light‐demanding and shade‐tolerant life‐history strategies) on the mortality of 984 canopy trees in an Amazonterra firmeforest. Trees with lower wood density were less prone to die when their proportion of crown was more exposed to sunlight, but this relationship with relative crown exposure weakened and slightly reversed as wood density increased. Trees growing less than their species average had higher mortality, especially when the species' wood density decreased. The role of wood density in determining the survival of canopy trees under varying light conditions indicates differential responses of light‐demanding versus shade‐tolerant species. Our results highlight the importance of accounting for life‐history strategies, via plant functional types, in vegetation dynamic models aiming to predict forest demography under a rapidly changing climate. Abstract in Spanish is available with online material.

Environmental Sciences & Ecology↗