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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Parameterization and sensitivity analysis of a process‐based terrestrial ecosystem model using adjoint method

Abstract We developed an adjoint version of a process‐based biogeochemistry model, the Terrestrial Ecosystem Model (TEM). The adjoint model of TEM was then used to: (1) conduct sensitivity studies of net ecosystem production (NEP) for three terrestrial ecosystems: grassland, deciduous broadleaf forest and evergreen needle‐leaf forest; (2) rank the importance of parameters in controlling NEP; (3) optimize the model parameters by assimilating eddy flux data of NEP; and (4) evaluate parameterization by extrapolating optimal parameters to other sites that have the same plant functional type as the calibration sites. We found that: (1) the maximum rate of photosynthesis ( C MAX ) was the most important parameter in determining NEP, while the importance of the remaining parameters varied depending on plant functional type, suggesting that the same ecosystem process has different degrees of importance in modeling carbon fluxes; (2) the sensitivity of NEP to C MAX had a significant seasonal variability and the control of C MAX on NEP was much larger in growing season (defined as from April to October) than that in nongrowing season (defined as from December to March); and (3) after parameterization, TEM could reasonably reproduce carbon fluxes observed at eddy flux tower sites. This study provided an effective model‐data fusion framework of TEM, which could improve the future quantification of terrestrial ecosystem carbon fluxes at both site and regional levels.

Zhu, Qing↗
DOE OSTI2014

Long-term Kinetics of Uranyl Desorption from Sediments Under Advective Conditions

Long-term (> 4 months) column experiments were performed to investigate the kinetics of uranyl (U(VI)) desorption in sediments collected from the Integrated Field Research Challenge (IFRC) site at the US Department of Energy (DOE) Hanford 300 Area. The experimental results were used to evaluate alternative multi-rate surface complexation reaction (SCR) approaches to describe the short- and long-term kinetics of U(VI) desorption under flow conditions. The SCR stoichiometry, equilibrium constants, and multi-rate parameters were independently characterized in batch and stirred flow-cell reactors. Multi-rate SCR models that were either additively constructed using the SCRs for individual size fractions (e.g., Shang et al., 2011), or composite in nature could effectively describe short-term U(VI) desorption under flow conditions. The long-term desorption results, however, revealed that using a labile U concentration measured by carbonate extraction under-estimated desorbable U(VI) and the long-term rate of U(VI) desorption. An alternative modeling approach using total U as the desorbable U(VI) concentration was proposed to overcome this difficulty. This study also found that the gravel size fraction (2-8 mm), which is typically treated as non-reactive in modeling U(VI) reactive transport because of low external surface area, can have an important effect on the U(VI) desorption in the sediment. This study demonstrates an approach to effectively extrapolate U(VI) desorption kinetics for field-scale application, and identifies important parameters and uncertainties affecting model predictions.

additivity approach↗
DOE OSTI2015

Identifying multiscale zonation and assessing the relative importance of polygon geomorphology on carbon fluxes in an Arctic tundra ecosystem

Abstract We develop a multiscale zonation approach to characterize the spatial variability of Arctic polygonal ground geomorphology and to assess the relative controls of these elements on land surface and subsurface properties and carbon fluxes. Working within an ice wedge polygonal region near Barrow, Alaska, we consider two scales of zonation: polygon features (troughs, centers, and rims of polygons) that are nested within different polygon types (high, flat, and low centered). In this study, we first delineated polygons using a digital elevation map and clustered the polygons into four types along two transects, using geophysical and kite‐based landscape‐imaging data sets. We extrapolated those data‐defined polygon types to all the polygons over the study site, using the polygon statistics extracted from the digital elevation map. Based on the point measurements, we characterized the distribution of vegetation, hydrological, thermal, and geochemical properties, as well as carbon fluxes, all as a function of polygon types and polygon features. Results show that nested polygon geomorphic zonation—polygon types and polygon features—can be used to represent distinct distributions of carbon fluxes and associated properties, as well as covariability among those properties. Importantly, the results indicate that polygon types have more power to explain the variations in those properties than polygon features. The approach is expected to be useful for improved system understanding, site characterization, and parameterization of numerical models aimed at predicting ecosystem feedbacks to the climate.

Wainwright, Haruko M.↗
DOE OSTI2015

Influence of explicit Phaeocystis parameterizations on the global distribution of marine dimethyl sulfide

Dimethyl sulfide (DMS) is a biogenic organosulfur compound which contributes strongly to marine aerosol mass and the determination of cloud condensation nuclei over the remote oceans. Since uncertainties in DMS flux to the atmosphere lead to large variations in climate forcing, the global DMS distribution has been the subject of increasingly complex dynamic simulations. DMS concentrations are directly controlled by marine ecosystems. Phaeocystis is a major DMS producer but is often omitted from global reduced sulfur mechanisms. Here we incorporate this phytoplankton group into the marine ecosystem-biogeochemical module of the Community Earth System Model. To examine its role in the ocean sulfur cycle, an earlier DMS model has been enhanced to include new knowledge gained over the last few years. Results from the baseline run show that simulated Phaeocystis biomass generally agrees with observations, with high concentrations near the Antarctic continent and between 50° and 60° north. Given the new explicit Phaeocystis representation, the DMS distribution shows significant improvements, especially regarding the amplitude and location of high-latitude peaks. The simulated global mean surface DMS value is 2.26 nM, comparable to an estimate of 2.34 nM from the latest climatology extrapolated based on observations. The total oceanic DMS source to the atmosphere is 20.4 Tg S/yr, on the low side of previous estimates. Comparisons with and without Phaeocystis show that the group dominates DMS distributions in temperate and cold waters, contributing 13% of the global flux. The proportion may increase as sea ice declines and should be considered in climate projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Linking basin-scale and pore-scale gas hydrate distribution patterns in diffusion-dominated marine hydrate systems: DIFFUSION-DRIVEN HYDRATE GROWTH IN SANDS

The goal of this study is to computationally determine the potential distribution patterns of diffusion-driven methane hydrate accumulations in coarse-grained marine sediments. Diffusion of dissolved methane in marine gas hydrate systems has been proposed as a potential transport mechanism through which large concentrations of hydrate can preferentially accumulate in coarse-grained sediments over geologic time. Using one-dimensional compositional reservoir simulations, we examine hydrate distribution patterns at the scale of individual sand layers (1 to 20 m thick) that are deposited between microbially active fine-grained material buried through the gas hydrate stability zone (GHSZ). We then extrapolate to two- dimensional and basin-scale three-dimensional simulations, where we model dipping sands and multilayered systems. We find that properties of a sand layer including pore size distribution, layer thickness, dip, and proximity to other layers in multilayered systems all exert control on diffusive methane fluxes toward and within a sand, which in turn impact the distribution of hydrate throughout a sand unit. In all of these simulations, we incorporate data on physical properties and sand layer geometries from the Terrebonne Basin gas hydrate system in the Gulf of Mexico. We demonstrate that diffusion can generate high hydrate saturations (upward of 90%) at the edges of thin sands at shallow depths within the GHSZ, but that it is ineffective at producing high hydrate saturations throughout thick (greater than 10 m) sands buried deep within the GHSZ. As a result, we find that hydrate in fine-grained material can preserve high hydrate saturations in nearby thin sands with burial.

03 NATURAL GAS↗
DOE OSTI2017

Adding stable carbon isotopes improves model representation of the role of microbial communities in peatland methane cycling

Abstract Climate change is expected to have significant and uncertain impacts on methane (CH 4 ) emissions from northern peatlands. Biogeochemical models can extrapolate site‐specificCH 4 measurements to larger scales and predict responses of CH 4 emissions to environmental changes. However, these models include considerable uncertainties and limitations in representing CH 4 production, consumption, and transport processes. To improve predictions of CH 4 transformations, we incorporated acetate and stable carbon (C) isotopic dynamics associated with CH 4 cycling into a biogeochemistry model, DNDC. By including these new features, DNDC explicitly simulates acetate dynamics and the relative contribution of acetotrophic and hydrogenotrophic methanogenesis (AM and HM) to CH 4 production, and predicts the C isotopic signature (δ 13 C) in soil C pools and emitted gases. When tested against biogeochemical and microbial community observations at two sites in a zone of thawing permafrost in a subarctic peatland in Sweden, the new formulation substantially improved agreement with CH 4 production pathways and δ 13 C in emitted CH 4 (δ 13 C‐CH 4 ), a measure of the integrated effects of microbial production and consumption, and of physical transport. We also investigated the sensitivity of simulated δ 13 C‐CH 4 to C isotopic composition of substrates and, to fractionation factors for CH 4 production (α AM and α HM ), CH 4 oxidation (α MO ), and plant‐mediated CH 4 transport (α TP ). The sensitivity analysis indicated that the δ 13 C‐CH 4 is highly sensitive to the factors associated with microbial metabolism (α AM , α HM , and α MO ). The model framework simulating stable C isotopic dynamics provides a robust basis for better constraining and testing microbial mechanisms in predicting CH 4 cycling in peatlands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

High-Pressure Geophysical Properties of Fcc Phase FeH X

Face centered cubic (fcc) FeHX was synthesized at pressures of 18-68 GPa and temperatures exceeding 1,500 K. Thermally quenched samples were evaluated using synchrotron X-ray diffraction (XRD) and nuclear resonant inelastic X-ray scattering (NRIXS) to determine sample composition and sound velocities to 82 GPa. To aid in the interpretation of nonideal (X≠1) stoichiometries, two equations of state for fcc FeH X were developed, combining an empirical equation of state for iron with two distinct synthetic compression curves for interstitial hydrogen. Matching the density deficit of the Earth's core using these equations of state requires 0.8-1.1 wt % hydrogen at the core-mantle boundary and 0.2-0.3 wt % hydrogen at the interface of the inner and outer cores. Furthermore, a comparison of Preliminary Reference Earth Model (PREM) to a Birch's law extrapolation of our experimental results suggests that an iron alloy containing approximate to 0.8-1.3 wt % hydrogen could reproduce both the density and compressional velocity (V P ) of the Earth's outer core.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Prolongation of SMAP to Spatiotemporally Seamless Coverage of Continental U.S. Using a Deep Learning Neural Network

The Soil Moisture Active Passive (SMAP) mission has delivered valuable sensing of surface soil moisture since 2015. However, it has a short time span and irregular revisit schedules. Utilizing a state-of-the-art time series deep learning neural network, Long Short-Term Memory (LSTM), we created a system that predicts SMAP level-3 moisture product with atmospheric forcings, model-simulated moisture, and static physiographic attributes as inputs. The system removes most of the bias with model simulations and improves predicted moisture climatology, achieving small test root-mean-square errors (<0.035) and high-correlation coefficients >0.87 for over 75% of Continental United States, including the forested southeast. As the first application of LSTM in hydrology, we show the proposed network avoids overfitting and is robust for both temporal and spatial extrapolation tests. LSTM generalizes well across regions with distinct climates and environmental settings. With high fidelity to SMAP, LSTM shows great potential for hindcasting, data assimilation, and weather forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

A Low Viscosity Lunar Magma Ocean Forms a Stratified Anorthitic Flotation Crust With Mafic Poor and Rich Units

Much of the lunar crust is monomineralic, comprising >98% plagioclase. The prevailing model argues the crust accumulated as plagioclase floated to the surface of a solidifying lunar magma ocean (LMO). Whether >98% pure anorthosites can form in a flotation scenario is debated. An important determinant of the efficiency of plagioclase fractionation is the viscosity of the LMO liquid, which was unconstrained. Here we present results from new experiments conducted on a late LMO-relevant ferrobasaltic melt. The liquid has an exceptionally low viscosity of 0.22 $+0.11\atop{-0.19}$to 1.45 $+0.46\atop{-0.82}$ Pa s at experimental conditions (1,300–1,600°C; 0.1–4.4 GPa) and can be modeled by an Arrhenius relation. Extrapolating to LMO-relevant temperatures, our analysis suggests a low viscosity LMO would form a stratified flotation crust, with the oldest units containing a mafic component and with very pure younger units. Old, impure crust may have been buried by lower crustal diapirs of pure anorthosite in a serial magmatism scenario.

58 GEOSCIENCES↗
DOE OSTI2016

First Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface

Reactions in the mineral surface/reservoir fluid interface control many geochemical processes such as the dissolution and growth of minerals (Yanina and Rosso 2008), heterogeneous oxidation/reduction (Hochella 1990, Brown 2001, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008), and inorganic respiration (Newman 2010). Key minerals involved in these processes are the transition metal oxides and oxyhydroxides (e.g., hematite, Fe2O3, and goethite, FeOOH)(Brown, Henrich et al. 1999, Brown 2001, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008). To interpret and predict these processes, it is necessary to have a high level of understanding of the interactions between the formations containing these minerals and their reservoir fluids. However, these are complicated chemical events occurring under a wide range of T, P, and X conditions and the interpretation is complicated by the highly heterogeneous nature of natural environments (Hochella 1990, Hochella, Lower et al. 2008, Navrotsky, Mazeina et al. 2008) and the electronic and structural complexity of the oxide materials involved(Cox 1992, Kotliar and Vollhardt 2004, Navrotsky, Mazeina et al. 2008). In addition, also because of the complexity of the minerals involved and the heterogeneous nature of natural systems, the direct observation of these reactions at the atomic level is experimentally extremely difficult. Theoretical simulations will provide important support for analysis of the geochemistry of the mineral surface/fluid region as well as provide essential tools to extrapolate laboratory measurements to the field environment.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2024

A Pseudo Planar Heterojunction Structure for Eco‐Friendly Printable Organic Solar Cells Achieving 19.05% Efficiency

Abstract Obtaining a well‐accurate vertical distribution active layer morphology through the air‐printing process is an essential task for achieving efficient scalable large‐area organic solar cells (OSCs). In this target, the desired and controllable pseudo planar heterojunction (PPHJ) active layer structure with suitable phase separation is developed by pre‐deposited D18‐Cl layer under the PM6:BTP‐eC9 film via an eco‐friendly manufacturing method. The addition of the D18‐Cl regulates molecular crystallization and leads to an ideal vertical stratification while simultaneously suppressing voltage loss, optimizing energetic disorder, and carrier management. Impressively, the optimal PPHJ devices perform superior power conversion efficiencies (PCEs) of 19.05% (100 nm), 17.33% (300 nm), and 14.14% (4 cm 2 ) compared to the BHJ devices. Importantly, the PPHJ OSCs also exhibit an impressive extrapolated T 80 (the time required to reach 80% of initial PCE) of long‐time storage and operational stability, as well as thermal stability.

Chemistry↗
DOE OSTI2020

Steric Impediment of Ion Migration Contributes to Improved Operational Stability of Perovskite Solar Cells

The operational instability of perovskite solar cells (PSCs) is understood to mainly originate from the migration of ionic species (or charged defects) under a potential gradient. Compositional engineering of the “A” site cation of the ABX3 perovskite structure has been shown to be an effective route to improve the stability of PSCs. Here, the effect of size-mismatch-induced lattice distortions on the ion migration energetics and operational stability of PSCs is investigated. It is determined that the size mismatch of the mixed “A” site composition films and devices leads to a steric effect to impede the migration pathways of ions to increase the activation energy of ion migration, which is demonstrated through multiple theoretical and experimental evidence. Consequently, the mixed composition devices exhibit significantly improved thermal stability under continuous heating at 85 °C and operational stability under continuous 1 sun illumination, with an extrapolated lifetime of 2011 h, compared to the 222 h of the reference device.

14 SOLAR ENERGY↗
DOE OSTI2023

Simultaneous Enhancement of Efficiency And Operational-Stability of Mesoscopic Perovskite Solar Cells via Interfacial Toughening

The combined effects of compact TiO 2 (c-TiO 2 ) electron-transport layer (ETL) are investigated without and with mesoscopic TiO 2 (m-TiO 2 ) on top, and without and with an iodine-terminated silane self-assembled monolayer (SAM), on the mechanical behavior, opto–electronic properties, photovoltaic (PV) performance, and operational-stability of solar cells based on metal-halide perovskites (MHPs). The interfacial toughness increases almost threefold in going from c-TiO 2 without SAM to m-TiO 2 with SAM. This is attributed to the synergistic effect of the m-TiO 2 /MHP nanocomposite at the interface and the enhanced adhesion afforded by the iodine-terminated silane SAM. The combination of m-TiO 2 and SAM also offers a significant beneficial effect on the photocarriers extraction at the ETL/MHP interface, resulting in perovskite solar cells (PSCs) with power-conversion efficiency (PCE) of over 24% and 20% for 0.1 and 1 cm 2 active areas, respectively. These PSCs also have exceptionally long operational stability lives extrapolated T80 (duration at 80% initial PCE retained) is ≈18 000 and 10 000 h for 0.1 and 1 cm 2 active areas, respectively. In conclusion, postmortem characterization and analyses of the operational-stability-tested PSCs are performed to elucidate the possible mechanisms responsible for the long operational-stability.

14 SOLAR ENERGY↗
DOE OSTI2017

On the Effect of Confinement on the Structure and Properties of Small-Molecular Organic Semiconductors

Many typical organic optoelectronic devices, such as light-emitting diodes, field-effect transistors, and photovoltaic cells, use an ultrathin active layer where the organic semiconductor is confined within nanoscale dimensions. However, the question of how this spatial constraint impacts the active material is rarely addressed, although it may have a drastic influence on the phase behavior and microstructure of the active layer and hence the final performance. Here, the small-molecule semiconductor p-DTS(FBTTh 2 ) 2 is used as a model system to illustrate how sensitive this class of material can be to spatial confinement on device-relevant length scales. It is also shown that this effect can be exploited; it is demonstrated, for instance, that spatial confinement is an efficient tool to direct the crystal orientation and overall texture of p-DTS(FBTTh 2 ) 2 structures in a controlled manner, allowing for the manipulation of properties including photoluminescence and charge transport characteristics. This insight should be widely applicable as the temperature/confinement phase diagrams established via differential scanning calorimetry and grazing-incidence X-ray diffraction are used to identify specific processing routes that can be directly extrapolated to other functional organic materials, such as polymeric semiconductors, ferroelectrics or high-refractive-index polymers, to induce desired crystal textures or specific (potentially new) polymorphs.

14 SOLAR ENERGY↗
DOE OSTI2020

Modeling and simulation of gas separations with spiral–wound membranes

Models for gas separations with spiral–wound membranes are developed and found to exhibit good agreement with experiments performed on N 2 /O 2 mixtures. The two–dimensional (2D) model can be accurately approximated by a one–dimensional (1D) surrogate model when the spacer widths are chosen to make the channel pressure drops small. Subsequently, the separation of propane/propylene mixtures from the recycle purge stream of a polypropylene reactor is investigated. Assuming ideal gas is found to lead to significant overestimations in membrane stage cuts (sometimes more than 10%), an extent comparable to that associated with extrapolating constant olefin permeance from a low–pressure condition. While olefin permeance can change significantly with pressure, using a constant–permeance formulation can result in a small (< 2.5%) underprediction in stage cut if the value for the permeance is taken from the feed condition. Finally, membrane properties and costs necessary for a viable separation process are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spanning surface interaction length scales for the design of industrial antifouling materials

Fouling of surfaces introduces significant operational and economic challenges in marine and membrane systems. While empirical fouling assays and surface science methodologies have independently introduced fouling resistant methodologies and functionalities within each of these respective application spaces, they remain limited by their inability to extrapolate findings across length scales and inform materials design strategies. This perspective emphasizes the need to bridge the macroscale fouling assays conducted in the marine community and molecular-scale insights obtained from the membranes community. Here, by uniting these approaches, generalized design strategies can be developed across applications, leading to the realization of effective antifouling materials over a wide spectrum of operating conditions and foulant types. Standardized and high-throughput methodologies are proposed as tools to unify research efforts to drive the development of next-generation antifouling coatings and treatments.

fouling assays↗
DOE OSTI2019

Simplicity Beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions

Abstract Time‐resolved pump–probe gas‐phase X‐ray scattering signals, extrapolated to zero momentum transfer, provide a measure of the number of electrons in a system, an effect that arises from the coherent addition of elastic scattering from the electrons. This allows to identify reactive transients and determine the chemical reaction kinetics without the need for extensive scattering simulations or complicated inversion of scattering data. We examine the photodissociation reaction of trimethylamine and identify two reaction paths upon excitation to the 3p state at 200 nm: a fast dissociation path out of the 3p state to the dimethyl amine radical (16.6±1.2 %) and a slower dissociation via internal conversion to the 3s state (83.4±1.2 %). The time constants for the two reactions are 640±130 fs and 74±6 ps, respectively. Additionally, it is found that the transient dimethyl amine radical has a N−C bond length of 1.45±0.02 Å and a C−N−C bond angle of 118°±4°.

Ruddock, Jennifer M.↗
DOE OSTI2019

Simplicity Beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions

Time-resolved pump–probe gas-phase X-ray scattering signals, extrapolated to zero momentum transfer, give a measure of the number of electrons in a system, an effect that arises from the coherent addition of elastic scattering from the electrons. This allows to identify reactive transients and determine the chemical reaction kinetics without the need for extensive scattering simulations or complicated inversion of scattering data. We investigate the photodissociation reaction of trimethylamine and identify two reaction paths upon excitation to the 3p state at 200 nm: a fast dissociation path out of the 3p state to the dimethyl amine radical (16.6±1.2 %) and a slower dissociation via internal conversion to the 3s state (83.4±1.2 %). The time constants for the two reactions are 640±130 fs and 74±6 ps, respectively. Additionally, it is found that the transient dimethyl amine radical has a N-C bond length of 1.45±0.02 Å and a C-N-C bond angle of 118°±4°.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗