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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Oxygen enrichment combustion to reduce fossil energy consumption and emissions in hot rolling steel production

The reheating furnace operation in the hot mill is natural gas- and electricity-intensive. Oxygen enrichment combustion for reheating furnaces has been proposed to curb and replace natural gas use. In this study, heat transfer in steel slabs in the combustion environment of a push-type reheating furnace was simulated using a computational fluid dynamics (CFD) model. Two oxygen enrichment methods that optimized for performance were selected— a medium oxygen enrichment (MOE) case and an oxy-fuel (OF) case. A life cycle analysis (LCA) characterized the energy and emission profiles of an integrated iron and steel manufacturing process using the two oxygen enrichment cases for the hot mill. These conditions were evaluated for energy use and carbon intensity and compared with a baseline case. Results show that with oxygen enrichment, natural gas consumption can decrease by 19.6%–26.8%, total energy consumption (natural gas and electricity) can decrease by 15.1%–20.7% in the hot mill. Emissions of greenhouse gases can decrease by 11.1%–15.2% in the two optimized cases with 14%–27% reductions in regulated criteria pollutants (nitrogen oxides, carbon monoxide, particulate matter, volatile organic compounds, black carbon, organic carbon, and volatile organic carbons). There is a tradeoff between reducing natural gas consumption and increasing electricity demand from a life cycle perspective. Although the OF case resulted in higher energy- and emissions-related benefits, the MOE case showed the more desirable heat flux uniformity, which is key to maintaining product quality. The analysis suggests that oxygen enrichment in the reheating furnace process can have a significant impact on hot mill environmental performance and become a contributing factor in transitioning to low-carbon steel manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ensemble-based flood vulnerability assessment for probable maximum flood in a changing environment

The magnitude and frequency of hydro-meteorological extremes are expected to increase in a changing environment in ways that threaten the security of US energy-water assets. These include probable maximum precipitation (PMP) and probable maximum flood (PMF), which are used as hydraulic design standards for highly sensitive infrastructures such as nuclear power plants and main dams. To assess the flood vulnerability due to PMP/PMF, an integrated high-resolution process-based hydro-meteorologic modeling framework was used to develop ensemble-based probabilistic flood maps based on best-available historic observations and future climate projections. A graphics processing unit–accelerated 2-dimensional hydrodynamic model was used to simulate the surface inundation areas corresponding to a total of 120 PMF hydrographs. These ensemble-based PMF maps were compared with flood maps obtained from the conventional deterministic PMP/PMF approach, revealing added information about conditional probability of flooding. Further, a relative sensitivity test was conducted to explore the effects of various factors in the framework, such as meteorological forcings, antecedent hydrologic conditions, reservoir storage, and flood model input resolution and parameters. In conclusion, the proposed framework better illustrates the uncertainties associated with model inputs, parameterization, and hydro-meteorological factors, allowing more informed decision-making for future emergency preparation.

58 GEOSCIENCES↗
DOE OSTI2022

The root-zone soil moisture spectrum in a mediterranean ecosystem

Storage of water within soil pores of the root zone introduce memory effects in the dynamics of soil moisture that are considerably longer than the integral timescale of many atmospheric processes. Thus, hydro-climatic states can be “sustained” through land-surface heat and water vapor fluxes primarily because they can “feed off” on this long-term soil moisture memory. Root-zone soil moisture memory is only but one feature characterizing the spectrum of soil moisture dynamics, which is analyzed here using a combination of long-term measurements and models. In particular, the spectrum of root-zone soil moisture content in a Mediterranean ecosystem is examined using 14-years of half-hourly measurements. A distinguishing hydro-climatic feature in such ecosystems is that sources (mainly rainfall) and sinks (mainly evapotranspiration) of soil moisture are roughly out of phase with each other. For over 4 decades of time scales and 7 decades of energy, the canonical shape of the measured soil moisture spectrum is shown to be approximately Lorentzian determined by the soil moisture variance and its memory but with two exceptions: the occurrences of a peak at diurnal-to-daily time scales and a weaker peak at near annual time scales. Model calculations and spectral analysis demonstrate that diurnal and seasonal variations in hydroclimate forcing responsible for variability in evapotranspiration had minor impact on the normalized shape of the soil moisture spectrum. However, their impact was captured by adjustments in the temporal variance. These findings indicate that precipitation and not evapotranspiration variability dominates the multi-scaling properties of soil moisture variability consistent with prior climate model simulations. Furthermore, the soil moisture memory inferred by the annual peak of soil moisture (340 d) is consistent with climate model simulations, while the memory evaluated from the loss function of a linearized mass balance approach leads to a smaller value (50 d), highlighting the effect of weak non-stationarity on soil moisture variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The Current Understanding of Mechanistic Pathways in Zeolite Crystallization

Zeolite catalysts and adsorbents have been an integral part of many commercial processes and are projected to play a significant role in emerging technologies to address the changing energy and environmental landscapes. The ability to rationally design zeolites with tailored properties relies on a fundamental understanding of crystallization pathways to strategically manipulate processes of nucleation and growth. The complexity of zeolite growth media engenders a diversity of crystallization mechanisms that can manifest at different synthesis stages. Here, in this review, we discuss the current understanding of classical and nonclassical pathways associated with the formation of (alumino)silicate zeolites. We begin with a brief overview of zeolite history and seminal advancements, followed by a comprehensive discussion of different classes of zeolite precursors with respect to their methods of assembly and physicochemical properties. The following two sections provide detailed discussions of nucleation and growth pathways wherein we emphasize general trends and highlight specific observations for select zeolite framework types. We then close with conclusions and future outlook to summarize key hypotheses, current knowledge gaps, and potential opportunities to guide zeolite synthesis toward a more exact science.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spatially and Temporally Explicit Life Cycle Environmental Impacts of Soybean Production in the U.S. Midwest

Quantifying the spatially and temporally explicit life cycle environmental impacts of crop production is critical for designing sustainable supply chains for biofuel and animal sectors. This study assessed life cycle environmental impacts of soybean production in around 1000 Midwest counties over 9 years. A combination of Environmental Policy Integrated Climate model and process-based life cycle assessment model was used to estimate the spatially and temporally explicit life cycle global warming (GW), eutrophication (EU) and acidification (AD) impacts. Sequentially, a machine learning approach was applied to identify the top influential factors among soil, climate and farming practices for spatially and temporally explicit life cycle environmental impacts. The results indicated that significant variations existed in life cycle environmental impacts among counties and across years. Life cycle GW impacts ranged from -11.4 to 22.0 kg CO2-eq. kg soybean-1, whereas life cycle EU and AD impacts varied by a factor of 302 and 44, respectively. Nitrogen application rates, temperature in March and soil texture were the top influencing factors for the spatial-temporal variations in life cycle GW impacts. In contrast, soil organic content and nitrogen application rate were the top influencing factors for the spatial-temporal variations in life cycle EU and AD impacts.

Soybean, life cycle analysis, sustainability, spat↗
DOE OSTI2021

Direct Optical Lithography of CsPbX 3 Nanocrystals via Photoinduced Ligand Cleavage with Postpatterning Chemical Modification and Electronic Coupling

Microscale patterning of solution-processed nanomaterials is important for integration in functional devices. Colloidal lead halide perovskite (LHP) nanocrystals (NCs) can be particularly challenging to pattern due to their incompatibility with polar solvents and lability of surface ligands. Here, we introduce a direct photopatterning approach for LHP NCs through the binding and subsequent cleavage of a photosensitive oxime sulfonate ester (-C=N-OSOO-). The photosensitizer binds to the NCs through its sulfonate group and is cleaved at the N-O bond during photoirradiation with 405 nm light. This bond cleavage decreases the solubility of the NCs, which allows patterns to emerge upon development with toluene. Postpatterning ligand exchange results in photoluminescence quantum yields of up to 79%, while anion exchange provides tunability in the emission wavelength. Finally, the patterned NC films show photoconductive behavior, demonstrating that good electrical contact between the NCs can be established.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Electrolyte–Electrocatalyst Interfacial Effects of Polymeric Materials for Tandem CO 2 Capture and Conversion Elucidated Using In Situ Electrochemical AFM

Integrating CO 2 capture and electrochemical conversion has been proposed as a strategy to reduce the net energy required for CO 2 regeneration in traditional CO 2 capture and conversion schemes and can be coupled with carbon-free renewable electricity. Polyethylenimine (PEI)-based materials have been previously studied as CO 2 capture materials and can be integrated in these reactive capture processes. PEI-based electrolytes have been found to significantly increase the CO 2 loading, and impact selectivity and rate of product formation when compared to the conventional aqueous electrolytes. However, the influence of these materials at the catalyst–electrode interface is currently not well understood. In this study, PEI-based electrolytes were prepared and their impact on the morphology of a silver electrode performing electrochemical CO 2 reduction (CO 2 R) was studied using in situ electrochemical atomic force microscopy (EC-AFM). The presence of PEI on the electrode surface could be distinguished based on nanomechanical properties (DMT modulus), and changes were observed as negative polarization was applied, revealing a reorganization of the PEI chains due to electrostatic interactions. These changes were impacted by the electrolyte composition, including the addition of supporting electrolyte KHCO 3 salt, as well as CO 2 captured by the PEI-based electrolyte, which minimized the change in surface mechanical properties and degree of PEI alignment on the electrode surface. The changes in surface mechanical properties were also dependent on the PEI polymer length, with higher molecular weight PEI showing different reconfiguration than the shorter polymer brushes. The study highlights that the choice of polymer material, the electrolyte composition, and CO 2 captured impact the nearelectrode environment, which has implications for CO 2 R, and presents EC-AFM as a new tool that can be used to probe the dynamic behavior of these interfaces during electrocatalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Roll-to-Roll Processing of Silicon Carbide Nanoparticle-Deposited Carbon Fiber for Multifunctional Composites

This work provides a proof of principle that a high volume, continuous throughput fiber coating process can be used to integrate semiconducting nanoparticles on carbon fiber surfaces to create multifunctional composites. By embedding silicon carbide nanoparticles in the fiber sizing, subsequent composite fabrication methods are used to create unidirectional fiber-reinforced composites with enhanced structural health monitoring (SHM) sensitivity and increased interlaminar strength. Additional investigations into the mechanical damping behavior of these functional composites reveal a significantly increased loss factor at the glass-transition temperature ranging from a 65 to 257% increase. Composites with both increased interlaminar strength and SHM sensitivity are produced from a variety of epoxy and silicon carbide nanoparticle concentrations. Overall, the best performing composite in terms of combined performance shows an increase of 47.5% in SHM sensitivity and 7.7% increase in interlaminar strength. Finally, this work demonstrates successful and efficient integration of nanoparticle synthesis into large-scale, structural applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors

Biomass conversion, especially the development of bioprivileged molecules utilizing integration of biological and chemical processes, has shown potential to produce novel chemicals with enhanced properties. Here, organic corrosion inhibitors based on triacetic acid lactone and 4-hydroxycoumarin have been synthesized in good yield and tested for corrosion inhibition on mild steel in both sulfuric acid and hydrochloric acid. Sixteen novel corrosion inhibitors derived from triacetic acid lactone and 4-hydroxycoumarin were efficiently synthesized and twelve of them showed high corrosion inhibition efficiency as confirmed by electrochemical impedance spectroscopy (giving values greater than 78%) and polarization analysis. While triacetic acid lactone-based compounds showed good corrosion inhibition performance, the 4-hydroxycoumarin-based compounds showed further improvement in corrosion inhibition performance. Scanning electron microscopy (SEM) analysis of the mild steel coupon in the presence of selected inhibitors showed that corrosion was significantly diminished, with complementary X-ray photoelectron spectroscopy (XPS) analysis suggesting the inhibitor molecules strongly adsorbed on the steel surface. Quantum chemical calculations showed poor correlation between calculated parameters and the performance of these molecules. This large set of corrosion inhibitors containing a dozen promising corrosion inhibitors is useful for future rational design of corrosion inhibitors. In conclusion, the results demonstrate a new direction for the development of bioprivileged molecules.

09 BIOMASS FUELS↗
DOE OSTI2012

Ecosystem carbon storage capacity as affected by disturbance regimes: A general theoretical model

Disturbances have been recognized as a key factor shaping terrestrial ecosystem states and dynamics. A general model that quantitatively describes the relationship between carbon storage and disturbance regime is critical for better understanding large scale terrestrial ecosystem carbon dynamics. We developed a model (REGIME) to quantify ecosystem carbon storage capacities (E[x]) under varying disturbance regimes with an analytical solution E[x] = U {center_dot} {tau}{sub E} {center_dot} {lambda}{lambda} + s {tau} 1, where U is ecosystem carbon influx, {tau}{sub E} is ecosystem carbon residence time, and {tau}{sub 1} is the residence time of the carbon pool affected by disturbances (biomass pool in this study). The disturbance regime is characterized by the mean disturbance interval ({lambda}) and the mean disturbance severity (s). It is a Michaelis-Menten-type equation illustrating the saturation of carbon content with mean disturbance interval. This model analytically integrates the deterministic ecosystem carbon processes with stochastic disturbance events to reveal a general pattern of terrestrial carbon dynamics at large scales. The model allows us to get a sense of the sensitivity of ecosystems to future environmental changes just by a few calculations. According to the REGIME model, for example, approximately 1.8 Pg C will be lost in the high-latitude regions of North America (>45{sup o} N) if fire disturbance intensity increases around 5.7 time the current intensity to the end of the twenty-first century, which will require around 12% increases in net primary productivity (NPP) to maintain stable carbon stocks. If the residence time decreased 10% at the same time additional 12.5% increases in NPP are required to keep current C stocks. The REGIME model also lays the foundation for analytically modeling the interactions between deterministic biogeochemical processes and stochastic disturbance events.

09 BIOMASS FUELS↗
DOE OSTI2021

Non-fullerene acceptor organic photovoltaics with intrinsic operational lifetimes over 30 years

Abstract Organic photovoltaic cells (OPVs) have the potential of becoming a productive renewable energy technology if the requirements of low cost, high efficiency and prolonged lifetime are simultaneously fulfilled. So far, the remaining unfulfilled promise of this technology is its inadequate operational lifetime. Here, we demonstrate that the instability of NFA solar cells arises primarily from chemical changes at organic/inorganic interfaces bounding the bulk heterojunction active region. Encapsulated devices stabilized by additional protective buffer layers as well as the integration of a simple solution processed ultraviolet filtering layer, maintain 94% of their initial efficiency under simulated, 1 sun intensity, AM1.5 G irradiation for 1900 hours at 55 °C. Accelerated aging is also induced by exposure of light illumination intensities up to 27 suns, and operation temperatures as high as 65 °C. An extrapolated intrinsic lifetime of > 5.6 × 10 4 h is obtained, which is equivalent to 30 years outdoor exposure.

14 SOLAR ENERGY↗
DOE OSTI2020

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption energy. In this article, we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of adsorbates. With a large dataset, we use Bayesian Information Criteria (BIC) as the model evidence to select the best linear regression model. Furthermore, Gaussian Process Regression (GPR) based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected model. This integrated Bayesian model selection and Gaussian process regression, dubbed as residual learning, can achieve performance comparable to standard DFT error (0.1 eV) for most adsorbate system. For sparse and small datasets, we propose an ad hoc Bayesian Model Averaging (BMA) approach to make a robust prediction. With this Bayesian framework, we significantly reduce the model uncertainty and improve the prediction accuracy. The possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in Catalysis-Hub.org.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Critical adjustment of land mitigation pathways for assessing countries' climate progress

Collective progress towards the Paris Agreement’s temperature targets will be assessed by the Agreement’s Global Stocktake process. Global emission pathways by Integrated Assessment Models (IAMs) are a likely benchmark against which aggregated countries’ greenhouse gas mitigation pledges will be assessed. However, this approach requires comparability, which is currently hampered by a 5 GtCO2yr-1 mismatch between the estimated global land anthropogenic flux of IAMs and countries’ GHG inventories (GHGIs) for 2005-2015. We show that this gap is mostly the result of differences in how the anthropogenic forest sink is defined. Countries define managed forest more broadly than IAMs, and on this larger area typically consider anthropogenic also fluxes due to human-induced environmental change, which IAMs do not include their pathways. Using five IAMs and a dynamic global vegetation model (DGVM), we present and apply a novel method that adjusts IAM results to the countries’ definition, closing the gap with GHGIs at global and regional scale. When expressed in a way compatible with GHGIs, adjusted 1.5°C and well-below 2°C pathways have a cumulative CO2 balance until carbon neutrality that is 110–176 GtCO2 lower than the original IAMs pathways. The use of these country-compatible emission pathways under the Global Stocktake would therefore be essential for an accurate assessment of the collective progress towards the Paris Agreement’s climate goals.

Grassi, Giacomo↗
DOE OSTI2026

Using Flory–Huggins-informed human-in-the-loop Bayesian optimization to map the phase diagram of polymer blends

Mapping the phase diagram of polymer blends is an essential step in controlling the structure–property relationship of polymer-based materials. However, traditional grid-based approaches are inefficient and rely on subjective judgements for terminating the experimental campaign. Artificial intelligence-guided experimentation offers a compelling alternative, especially when data-driven decision-making is interfaced with established polymer thermodynamics to improve efficiency and interpretability. Here, we introduce a physics-informed Bayesian optimization approach to guide the mapping of the phase diagram of a model blend containing poly(methyl methacrylate) and poly(styrene-ran-acrylonitrile). Physical information is derived from a Flory–Huggins representation of the spinodal curve, which is integrated into the Bayesian optimization process as a structured prior mean that acts as a soft constraint. Implemented as a human-in-the-loop workflow, the approach leverages optical imaging of film cloudiness with iterative Gaussian process surrogate modeling and a parameter selection decision policy to identify the composition-temperature conditions for sequential iterations. Convergence of kernel and Flory–Huggins-based hyperparameters provided a stopping criterion, ensuring an objective and interpretable termination of the experimental campaign. The framework recovered the known lower critical solution temperature (∼160 °C), while increasing material efficiency through targeted sampling. This work establishes a proof-of-concept for the application of Bayesian optimization workflows to study polymer blend miscibility.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Microstructure factor and mechanical and electronic properties of hydrogenated amorphous and nanocrystalline silicon thin-films for microelectromechanical systems applications

Thin-film silicon allows the fabrication of MEMS devices at low processing temperatures, compatible with monolithic integration in advanced electronic circuits, on large-area, low-cost, and flexible substrates. The most relevant thin-film properties for applications as MEMS structural layers are the deposition rate, electrical conductivity, and mechanical stress. In this work, n{sup +}-type doped hydrogenated amorphous and nanocrystalline silicon thin-films were deposited by RF-PECVD, and the influence of the hydrogen dilution in the reactive mixture, the RF-power coupled to the plasma, the substrate temperature, and the deposition pressure on the structural, electrical, and mechanical properties of the films was studied. Three different types of silicon films were identified, corresponding to three internal structures: (i) porous amorphous silicon, deposited at high rates and presenting tensile mechanical stress and low electrical conductivity, (ii) dense amorphous silicon, deposited at intermediate rates and presenting compressive mechanical stress and higher values of electrical conductivity, and (iii) nanocrystalline silicon, deposited at very low rates and presenting the highest compressive mechanical stress and electrical conductivity. These results show the combinations of electromechanical material properties available in silicon thin-films and thus allow the optimized selection of a thin silicon film for a given MEMS application. Four representative silicon thin-films were chosen to be used as structural material of electrostatically actuated MEMS microresonators fabricated by surface micromachining. The effect of the mechanical stress of the structural layer was observed to have a great impact on the device resonance frequency, quality factor, and actuation force.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energy conversion and transfer for plasmas in a magnetic expansion configuration

A two-dimensional axisymmetric particle-in-cell code with Monte Carlo collision conditions has been used to study particle energy transfer in plasmas and conversion in applied magnetic and electric fields appropriate to coaxial acceleration. The research incorporates a computation scheme with: a model of single particle magnetic interactions; a model of single particle interactions in electric and magnetic fields; and a model of multi-particle collisional interactions in order to understand the energy transfer processes and conversion mechanisms of charged plasma particles. This approach predicts electron and ion motions along with their energy variations for physical conditions that occur in the related models; the results allow comparison with experimental data for magnetic field strengths of 0.01–0.05 T and electrode voltages of 22.0–32.0 V. With the incorporation of magnetic and electric field effects on charged particles, the multi-particle model includes electron-neutral ionization collisions, ion-neutral charge exchange collisions, and electron-ion Coulomb collisions. This research presents a new approach to achieve an underlying understanding of the plasma energy transfer and conversion in the external electric and magnetic fields that is not possible using magnetohydrodynamics continuum representations. Results indicate the following innovative conclusions: (1) Radial and azimuthal energies of magnetized electrons are converted into an axial electron energy component in the diverging magnetic field, and the azimuthal kinetic energy of unmagnetized ions is converted into axial and radial components. (2) In electric and magnetic fields, electric field energy is primarily converted into axial kinetic energy of magnetized electrons by the energy transformation effects of magnetic fields, and for unmagnetized ions, the radial kinetic energy component dominates in the conversion of electric field energy. (3) For the collisional plasma, electron kinetic energy tends to increase (or decrease) to a terminal value since electrons lose energy in collisions then gain energy again from the field. Ions acquire most energy directly from the electric field, although part of the electric field energy arrives to the ions by collisions. Further, the ion axial energy component dominates the total ion energy. The collision processes are found to be integral and essential for the conversion of the plasma non-directed energy gain to be converted into the resultant axial energy, the magnitudes of which are found to be in agreement with experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Hydration shell effects in the relaxation dynamics of photoexcited Fe-II complexes in water

We study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound water at the interface between the complex and the solvent. Starting from a low-spin state, the photoexcited complex can reach the high-spin state via a cascade of different possible transitions involving electronic as well as vibrational relaxation processes. By numerically exact path integral calculations for the relaxational dynamics of a continuous solvent model, we find that the vibrational life times of the intermittent states are of the order of a few ps. Since the electronic rearrangement in the complex occurs on the time scale of about 100 fs, we find that the complex first rearranges itself in a high-spin and highly excited vibrational state, before it relaxes its energy to the solvent via vibrational relaxation transitions. By this, the relaxation pathway can be clearly identified. We find that the life time of the vibrational states increases with the size of the complex (within a spherical model), but decreases with the thickness of the hydration shell, indicating that the hydration shell acts as an additional source of fluctuations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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