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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Efficiency of low-molecular-weight and high-molecular-weight alkoxyamines in the synthesis of polystyrene

The influence of the structure of high-molecular-weight alkoxyamines (obtained in situ from C-phenyl-N-tert-butylnitrone and 2-(benzylideneamino)-2-methyl-1-phenylpropanol-1-N-oxide) and their low-molecular-weight analogs on styrene polymerization in the temperature range 70—110 ° was analyzed. The controlled synthesis of polystyrene in the presence of low-molecular-weight alkoxyamines was revealed to occur most efficiently at 110 °. The use of high-molecular-weight alkoxyamines makes it possible to perform the controlled process under lower-temperature conditions (70—90 °), when the constant polymerization rate and linear increase in the molecular weight with conversion are observed, and the synthesis of polymers with fairly low polydispersity (M{sub w}/M{sub n} ~ 1.26) is also possible. The quantum chemical calculations showed that the energy of the C-ON bond in alkoxyamines is determined by the length of the chains at the nitroxide fragment rather than the structure of the substituents. It is found that the equilibrium dissociation constants of high-molecular-weight alkoxyamines are caused by both the structure of the nitroxide fragment and molecular weights.

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

Dissolution of Nb(C,N) and (Ti,V)N in the Coarse-Grained Heat-Affected Zone of Electric Resistance Welded X65 Line Pipe

Nb-rich and Ti/V-rich precipitates were introduced into the X65 linepipe via thermomechanical controlled processing. Their dissolution kinetics were investigated in the coarse-grained heat-affected zone after electric resistance welding. Nb-rich precipitates were found to dissolve completely, whereas Ti/V-rich precipitates were found to dissolve partially, because of slower dissolution kinetics. In conclusion, a complete dissolution of Nb-rich precipitates was associated with significant austenite grain coarsening, which promoted bainite as a quench product, which might have reduced the impact toughness.

microstructure↗
DOE OSTI2018

Vacuum Pressureless Sintering of Ti-6Al-4V Alloy with Full Densification and Forged-Like Mechanical Properties

Ti-6Al-4V ingots with a nearly 100% density, fine and homogeneous basket-weave microstructure, and better comprehensive mechanical properties (UTS = 935 MPa, Y.S. = 865 MPa, El. = 15.8%), have been manufactured by vacuum pressureless sintering of blended elemental powders. Coarse TiH{sub 2} powder, Al powder (2, 20 μm), V powder, and Al-V master alloy powder were used as raw materials to produce different powder mixtures (D{sub 50} = 10 μm). Then, the compacts made by cold isostatic pressing were consolidated by different sintering curves. A detailed investigation of different as-sintered samples revealed that a higher density can be obtained by generating transient molten Al in the sintering process. Coarse Al powder and a rapid heating rate under the melting point of Al contribute to molten Al formation. The presence of temporary liquid phase changes the sintering mechanism, accelerating the sintering neck formation, improving sinterability of the powder mixtures. Density of 99.5% was achieved at 1150 °C, which is markedly lower than the sintering temperatures reported for conventional blended elemental powder metallurgy routes. In addition, low interstitial content, especially for oxygen (0.17 wt.%), is obtained by strict process control.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Preparation of edge states by shaking boundaries

Preparing topological states of quantum matter, such as edge states, is one of the most important directions in condensed matter physics. In this work, we present a proposal to prepare edge states in Aubry–André–Harper (AAH) model with open boundaries, which takes advantage of Lyapunov control to design operations. We show that edge states can be obtained with almost arbitrary initial states. A numerical optimalization for the control is performed and the dependence of control process on the system size is discussed. The merit of this proposal is that the shaking exerts only on the boundaries of the model. As a by-product, a topological entangled state is achieved by elaborately designing the shaking scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Demand response event simulator and risk-aware bidding tool for industrial customers

Incentive Based Demand Response (IBDR) program participation delivers financial benefits to the consumers and resiliency benefits to the electricity grid. Effectively participating in these programs as an industrial consumer requires bidding strategies that balance financial risk with operational constraints. Existing bidding tools tend not to fully incorporate stochastic IBDR event modeling, program specific baseline and payment/penalty calculations, or demand reduction process control schemes that account for the cascading impacts of shutdown in complex facilities. Here, this work presents an IBDR event simulator and risk-aware bidding framework tool integrating three key components: a flexible, parameterized demand response event generator that rigorously accounts for program structures and stochasticity, a demand response operational simulation model that generates explicit control strategies for load reduction, and a Monte Carlo simulator to evaluate financial risk for varied capacity bids. A case study at a wastewater treatment plant participating in PG&E's Capacity Bidding Program demonstrates the framework's utility. In the peak capacity price month of August, optimal bidding by the wastewater treatment plant nets a mean IBDR benefit of $101,000 (67% of the August electricity bill) with 0.4% probability of a financial loss. This framework enables industrial operators to make informed bidding decisions, negotiate better program terms with demand response load aggregators, and analyze energy flexibility investments at their facilities. Ultimately, this work reduces participation barriers in IBDR programs and supports the broader goal of enhancing grid reliability and renewable energy integration.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Effect of thermal treatments on electrochemical behavior of binder jetted 17-4 PH stainless steel

Binder jetted 17–4 PH stainless steel was post-processed to relate heat treatment, microstructure, and corrosion in 3.5 wt% NaCl. Specimens were sintered at 1380 or 1400 °C, solution-annealed at 1055 °C for 1 h, and aged at 482 °C for 1 h. Here, as-sintered parts showed α′-martensitic matrix with a δ-ferrite network and Cu-rich precipitates in ferrite; inclusions (MnS, NbC) promoted localized attack. solutionizing redistributed elements and reduced ferrite, while aging generated coherent Cu nano-precipitates. Corrosion resistance was highly sensitive to post-processing in which aged specimens exhibited the lowest corrosion current density and formed a thicker, stable Cr 2 O 3 -rich passive film, whereas sintered specimens degraded most. Pitting potential depended on sintering temperature and microstructure, with 1400 °C sintering yielding more positive pitting potentials and the best overall performance after aging. Although the 1400-solutionized condition showed a relatively noble pitting response versus 1380-solutionized, it displayed unstable corrosion kinetics attributed to an imperfect passive film linked to higher NbC density. XPS depth profiles corroborated these trends, showing thicker, more continuous Cr 2 O 3 in aged states and discontinuous/thinning oxides in less resistant conditions. Practically, high-temperature sintering (∼1400 °C) followed by solutionizing and aging is recommended, with further gains expected from reducing NbC/MnS populations and porosity via powder and process control.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Cloning and functional characterization of a p-coumaroyl quinate/shikimate 3′-hydroxylase from potato (Solanum tuberosum)

Highlights: • StC3′H catalyzed the formation of coumaroyl quinate and coumaroyl shikimate in vitro. • Antisense downregulation of StC3′H in potato tubers caused moderate increases in ferulic acid conjugates and chlorogenic acid. • A reduction in tuber yield was observed in antisense StC3′H lines, though their response to a bacterial pathogen was not significantly affected. Chlorogenic acid (CGA) plays an important role in protecting plants against pathogens and promoting human health. Although CGA accumulates to high levels in potato tubers, the key enzyme p-coumaroyl quinate/shikimate 3′-hydroxylase (C3′H) for CGA biosynthesis has not been isolated and functionally characterized in potato. In this work, we cloned StC3′H from potato and showed that it catalyzed the formation of caffeoylshikimate and CGA (caffeoylquinate) from p-coumaroyl shikimate and p-coumaroyl quinate, respectively, but was inactive towards p-coumaric acid in in vitro enzyme assays. When the expression of StC3′H proteins was blocked through antisense (AS) inhibition under the control of a tuber-specific patatin promoter, moderate changes in tuber yield as well as phenolic metabolites in the core tuber tissue were observed for several AS lines. On the other hand, the AS and control potato lines exhibited similar responses to a bacterial pathogen Pectobacterium carotovorum. These results suggest that StC3′H is implicated in phenolic metabolism in potato. They also suggest that CGA accumulation in the core tissue of potato tubers is an intricately controlled process and that additional C3′H activity may also be involved in CGA biosynthesis in potato.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Vapor–liquid equilibrium estimation of n-alkane/nitrogen mixtures using neural networks

Understanding fluid phase behavior, like VLE, in high P&T conditions is crucial for developing high-fidelity simulations of chemically reacting flows in liquid-fueled combustion systems and also forms an integral part of the design-modeling of the control processes in chemical industries. Two data-driven models have been proposed here in this study, each of which was competent in estimating VLE for the Type III binary systems of C 10 /N 2 and C 12 /N 2 , at pressures ranging up to 50–60 MPa. Both models showed better performance in predicting equilibrium pressure as compared to VLE modeled using PR-EOS. A modified model has also been proposed, capable of estimating the full phase envelope for the binary systems of C 10 /N 2 and C 12 /N 2 across a wide range of temperatures, and thus exhibit the mixture critical pressure at the concerned temperature. The diverse applicability of the proposed network architecture was further exhibited while estimating the VLE of a ternary system of C 1 /C 10 /N 2 .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Dehydroxylation kinetics of kaolinite and montmorillonite examined using isoconversional methods

The use of calcined clays as supplementary cementitious materials (SCMs) in concrete is a promising strategy towards decarbonizing the cement and concrete industry. This is especially relevant considering the ever-increasing demand for concrete. Comprehensive understanding of the kinetics of calcination is essential towards maximizing the potential reactivity of clay minerals while ensuring energy efficiency. In this study, the kinetics of the dehydroxylation of kaolinite and montmorillonite are investigated under non-isothermal conditions at constant heating rate. Activation energies ( E a ) are determined via Friedman differential and advanced Vyazovkin incremental methods over the isoconversional range; these are devoid of computational approximations, thus allowing kinetic analysis without assuming a specific reaction model. Kinetic equations—in the differential form as well as a combination of differential and integral forms are compared against the experimentally determined reaction models to identify the most probable dehydroxylation mechanism for kaolinite and montmorillonite. A reaction order mechanism is established for dehydroxylation of kaolinite, while montmorillonite is noted to undergo dehydroxylation via a single-step reversible diffusion-controlled process. Kinetic triplet—comprising activation energy, reaction model and pre-exponential factor—is used to predict isothermal calcination conditions, which is further verified using analytical techniques. Heat release rates of clay-portlandite blends from isothermal calorimetry are used within a thermodynamic framework to quantify reactivity of the calcined clays. Here, the study demonstrates a general approach based on isoconversional methods to predict calcination conditions for different clays that can be used in efficient and optimized production of blended cements or SCMs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling strength and failure variability due to porosity in additively manufactured metals

To model and quantify the variability in plasticity and failure of additively manufactured metals due to imperfections in their microstructure, we have developed uncertainty quantification methodology based on pseudo marginal likelihood and embedded variability techniques. We account for both the porosity resolvable in computed tomography scans of the initial material and the sub-threshold distribution of voids through a physically motivated model. Calibration of the model indicates that the sub-threshold population of defects dominates the yield and failure response. Finally, the technique also allows us to quantify the distribution of material parameters connected to microstructural variability created by the manufacturing process, and, thereby, make assessments of material quality and process control.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effect of plasma treatment on LMPAEK/CF tape and composites manufactured by automated tape placement (ATP)

Automated tape placement (ATP) process is widely used in aerospace for its advanced process control and multi-axis capabilities but faces issues like limited choice of materials and suboptimal tape consolidation. This study investigates air plasma treatment on ATP carbon fiber thermoplastic feedstock tape to address these challenges. The effects on low melt Polyaryletherketone/carbon fiber unidirectional tape (LMPAEK/CF UD tape) were analyzed. Treated and untreated tapes were used to fabricate composites and evaluated for physical, thermal, mechanical, and interfacial properties. Atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared (FTIR) analyses revealed surface roughness changes (on LMPAEK), extent of oxidation, and the presence of hydroxyl/carboxyl groups. Composites from plasma-treated tapes showed a 7.6% increase in tensile strength, 8% in tensile modulus, 18% in flexural strength, and 8.3% in flexural modulus. Further, the interlaminar shear strength improved by 18.7%. Failure analysis showed untreated composites failed via inter-ply and fiber-matrix delamination, while treated composites experienced matrix cracking and fiber breakage. This study highlights atmospheric plasma treatment as a solution to ATP’s limitations, significantly enhancing LMPAEK/CF UD tape composites’ properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Diverse origins of Arctic and Subarctic methane point source emissions identified with multiply-substituted isotopologues

Methane is a potent greenhouse gas, and there are concerns that its natural emissions from the Arctic could act as a substantial positive feedback to anthropogenic global warming. Determining the sources of methane emissions and the biogeochemical processes controlling them is important for understanding present and future Arctic contributions to atmospheric methane budgets. We apply measurements of multiply-substituted isotopologues, or clumped isotopes, of methane as a new tool to identify the origins of ebullitive fluxes in Alaska, Sweden and the Arctic Ocean. When methane forms in isotopic equilibrium, clumped isotope measurements indicate the formation temperature. In some microbial methane, however, non-equilibrium isotope effects, probably related to the kinetics of methanogenesis, lead to low clumped isotope values. We identify four categories of emissions in the studied samples: thermogenic methane, deep subsurface or marine microbial methane formed in isotopic equilibrium, freshwater microbial methane with non-equilibrium clumped isotope values, and mixtures of deep and shallow methane (i.e., combinations of the first three end members). Mixing between deep and shallow methane sources produces a non-linear variation in clumped isotope values with mixing proportion that provides new constraints for the formation environment of the mixing end-members. Analyses of microbial methane emitted from lakes, as well as a methanol-consuming methanogen pure culture, support the hypothesis that non-equilibrium clumped isotope values are controlled, in part, by kinetic isotope effects induced during enzymatic reactions involved in methanogenesis. Our results indicate that these kinetic isotope effects vary widely in microbial methane produced in Arctic lake sediments, with non-equilibrium Δ 18 values spanning a range of more than 5‰.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effects of nano-confinement on Zn(II) adsorption to nanoporous silica

Here, nanopores (at least one dimension ≤100 nm and no dimension <1 nm) are commonly observed features of grain coatings and primary silicate minerals and can contribute substantially to the total surface area available for chemical reactions. Despite the ubiquity of nanopores in natural and synthetic porous media, a generalizable framework for evaluating the effects of nanopore confinement on both fluid and sorbate properties across the entire nanoscale has yet to emerge. As a result, we have a poor understanding of the effect of pore size on molecular-scale processes controlling nano-confinement phenomena in systems in which mineral surfaces are in contact with aqueous solutions.

58 GEOSCIENCES↗
DOE OSTI2023

Molybdenum in basalt-hosted seafloor hydrothermal systems: Experimental, theoretical, and field sampling approaches

Here, seafloor hydrothermal vents represent potential sources of Mo and other biologically relevant transition metals to the global ocean, complementing continental runoff. Here, we use a combination of experimental, theoretical, and field-sampling approaches to investigate the behavior of Mo in basalt-hosted seafloor hydrothermal systems to provide insight into the processes controlling Mo concentrations in hydrothermal fluids and to derive estimates of vent fluid Mo concentrations and fluxes. Results of this study demonstrate that reaction fluids generated from 350°C, 500 bar hydrothermal basalt alteration experiments contain 775–801 nmol/kg Mo and are thus comparable to a recently collected time series of natural seafloor vent fluids that contained 200–220 nmol/kg Mo at 302°C and 29–30 nmol/kg at 281–282°C (Evans et al., 2023). Synchrotron-based analyses of experimentally altered basalt produced in this study and additional natural samples of altered oceanic crust originally collected from Pito Deep Rift reveal the presence of Mo-rich particles consistent with trace molybdenite. Comparisons of Mo:Cu ratios in natural vent fluids and near-vent sediment trap samples from Main Endeavour Field indicate that vent fluid Mo is readily incorporated into buoyant plume particles and advected out of the near-vent field, analogous to previous mass balance studies of Cu in this region. Thermodynamic calculations of molybdenite solubility in the context of mineral-buffered hydrothermal fluids and comparisons with natural and experimental hydrothermal fluids suggest that high-temperature vent fluids contain 30–1500 nmol/kg Mo. While a minor component of the modern Mo budget, hydrothermal Mo fluxes are estimated to have constituted 0.3–200× the contemporaneous continental weathering fluxes prior to the ~2.4 Ga ago “Great Oxidation Event” and widespread oxidative continental weathering. Overall, identification of hydrothermal vents as a source of Mo-rich plume particles with potential for dispersal into the wider marine environment has significant implications for hypotheses regarding the co-evolution of Life and Earth’s environments, specifically the form and availability of Mo in anoxic Archean-Eon oceans, where Mo-dependent enzymatic pathways are thought to have emerged and subsequently evolved.

58 GEOSCIENCES↗
DOE OSTI2019

Fluorescence In Situ mRNA Hybridization for Gene Expression Detection in a Wood Decay Fungus

Wood-degrading fungi efficiently decompose wood using a series of steps that are regulated across time and space. RNA sequencing with “bulk” sampling method has indicated processes controlled at the transcription level at different decay stages and locations along hyphal networks. To further understand these regulatory mechanisms, a high-resolution technique for gene expression determination is required. In this work, Fluorescence In Situ Hybridization (FISH) of mRNA was tested and optimized in the ‘brown rot’-type (carbohydrate-selective; lignin-rich residues) model fungus Postia (Rhodonia) placenta to image gene expression at the hyphal scale, <10 micrometers. The mRNA of one housekeeping gene Tef1a and three wood-decaying genes Cel28a, Cel5b and Qrd1 were tested in hyphae grown in liquid nutrients and wood substrate. The 20 bp-long DNA probes were successfully delivered intracellularly to give sufficient hybridization signal for imaging. Ahead of hybridization, permeabilization by lyticase and proteinase K treatments proved to be the critical step to increase probe and mRNA accessibility. Tyramide signal amplification was used after hybridization to enhance signal. This gave qualitative measures of mRNA of the four target genes, which were generally in line with previous expression patterns generated from coarser-scale RNA-seq and qRT-PCR studies. These techniques were not without challenges, and future optimization using multiple probe fragments for each mRNA molecule is proposed.

Brown rot fungi, decomposition, FISH, gene express↗
DOE OSTI2020

Deposit geometry and oxygen concentration spatial variations due to composition change in printed functionally graded components

Functionally graded materials (FGMs) with site specific chemical composition are commonly manufactured by directed energy deposition (DED). Although previous work fabricated an FGM with a compositional variation between a ferritic and austenitic alloy, difficulties arose due to variations in deposit shape with composition change. This problem also occurs for FGMs in literature; however, unlike other cases, the thermophysical properties of these two alloys were similar throughout the build. Here, we investigate the role of chemical composition and surface-active elements on deposit geometry during the manufacture of FGMs by laser DED. Single-track experiments for the relevant FGM compositions are analyzed with results from a well-tested, three-dimensional, transient numerical heat transfer and fluid flow model and thermodynamic calculations. Experiments showed deposit shape varied as a function of composition for constant laser power and scan speed. Thermodynamic analysis indicated that the oxygen solubility in the fusion zone varied significantly for each composition used for the FGM. Numerical modeling revealed that the change in fluid flow caused by Marangoni convection due to dissolved oxygen in the fusion zone were mainly responsible for the changes in deposit shape observed in experiments. Finally, because oxygen can be introduced into the fusion zone through the feedstock as well as the surrounding atmosphere, these findings elucidate a previously unconsidered aspect of process control during DED fabrication of FGMs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Facile All-Optical Method for In Situ Detection of Low Amounts of Ammonia

As a key precursor for nitrogenous compounds and fertilizer, ammonia affects our lives in numerous ways. Rapid and sensitive detection of ammonia is essential, both in environmental monitoring and in process control for industrial production. Here we report a novel and nonperturbative method that allows rapid detection of ammonia at low concentrations, based on the all-optical detection of surface-enhanced Raman signals. We show that this simple and affordable approach enables ammonia probing at selected regions of interest with high spatial resolution, making in situ and operando observations possible.

09 BIOMASS FUELS↗
DOE OSTI2024

Enhancement of hard magnetism and chemical order of synthetic L 1 0 -FeNi

An ordered tetragonal L 1 0 -FeNi, also known as meteoritic mineral tetrataenite – a promising rare-earth-free hard-magnetic compound – has been synthesized starting from a mechanochemically-activated disordered cubic A1-FeNi via formation of a chemically-ordered FeNiN intermediate and its subsequent denitrogenation and further purification of the product. The nature of a process control agent employed during the mechanochemical activation of A1-FeNi and ammonia flow velocity during the synthesis of the intermediate are two of the main factors controlling the nitrogenation. Denitrogenation with hydrogen at elevated pressures and at temperatures substantially below the order-disorder L 1 0 -FeNi → A1-FeNi transition preserves the chemical order established in the intermediate nitride. Further, post-synthesis refinement of the L 1 0 -FeNi product includes the removal of residual nitrides with a dilute acid to further improve hard-magnetic properties of the material. The L 1 0 -FeNi powders synthesized using this method exhibit a coercivity as high as 2.3 kOe and a maximum energy product reaching 6 MGOe – the highest values ever reported for a synthetic tetrataenite.

36 MATERIALS SCIENCE↗