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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Towards understanding and predicting the hydronium ion catalyzed dehydration of cyclic-primary, secondary and tertiary alcohols

The varying steric environment of zeolites subtly influences the rates of hydronium-ion-catalyzed dehydration of alcohols containing a cyclohexyl group in aqueous phase. Here, the investigated primary, secondary, and tertiary alcohols show an increasing stabilization of an ionic transition state in this sequence, i.e., an increasing tendency to move from a concerted (E2 mechanism) to a stepwise dehydration (E1 mechanism). Hydronium ions confined in the micropores of MFI and BEA zeolites induced much higher catalyzed rates than those in the aqueous phase. Independent of the reaction mechanism and the environment, however, all alcohols investigated follow one compensation correlation between activation enthalpy and entropy for primary, secondary, and tertiary alcohols, respectively. For a given transition enthalpy, the rate of dehydration is the higher the larger the reaction space (translated to the reaction entropy). Surprisingly, all compensation relations intersect in one point. These dependences for the different alcohols are also reflected in the turnover rates, for which all alcohols also intersect in a common point, which appears to mark the highest reaction rate for dehydration catalyzed by hydronium ions at the investigated temperature.

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

Deformation band corrosion as a result of applied stress and cold-work in 304 stainless steel in simulated pressurized water reactor primary water conditions

Stainless steels like 304SS are commonly used in pressurized water reactor primary water environments due to their excellent resistance to stress corrosion cracking (SCC). However, SCC susceptibility has been observed in cold-worked 304SS. Cold-rolling introduces a high density of defects, such as deformation bands or dislocations, into the microstructure; applied stress, even if macroscopically below the yield stress, can result in regions with high localized stresses. Cold-worked and non-cold-worked samples were exposed to 360 °C simulated PWR primary water for 1500 h with and without active loading. Corrosion susceptibility of dislocations and deformation bands induced by cold-rolling and/or applied stress was studied using high-resolution (analytical) transmission electron microscopy. Deformation bands were generated in all specimens examined in the study. Penetrative oxidation was observed in some deformation bands in each specimen. The depth of penetrative deformation band oxidation frequently exceeded the depth of grain boundary oxidation in all specimens. However, deformation band oxides generally were narrowly confined to the deformation band plane. Highly Ni-rich regions were observed beyond all oxidation fronts. Surface oxides were thicker in the specimens exposed under active loading. In conclusion, the implications of these findings at surfaces for deformation bands intersecting stress corrosion crack paths are discussed.

EFTEM↗
DOE OSTI2024

Glass production rate in an electric melter: Melting rate correlation and primary foam stability

Waste loading and melting rate are major factors determining the lifecycle of nuclear waste disposal by vitrification in electric melters in which the heat to the cold cap is delivered from the melt pool. One of the crucial parameters that affect the rate of melting is the temperature at which the primary foam collapses at the cold cap bottom. Further, apart from the transient glass-forming melt viscosity, primary foam stability is affected by the shear stress imposed by the flow in the melt pool and the presence of residual solid particles.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Correlated mechanochemical maps of Arabidopsis thaliana primary cell walls using atomic force microscope infrared spectroscopy

Spatial heterogeneity in composition and organisation of the primary cell wall affects the mechanics of cellular morphogenesis. However, directly correlating cell wall composition, organisation and mechanics has been challenging. To overcome this barrier, we applied atomic force microscopy coupled with infrared (AFM-IR) spectroscopy to generate spatially correlated maps of chemical and mechanical properties for paraformaldehyde-fixed, intact Arabidopsis thaliana epidermal cell walls. AFM-IR spectra were deconvoluted by non-negative matrix factorisation (NMF) into a linear combination of IR spectral factors representing sets of chemical groups comprising different cell wall components. This approach enables quantification of chemical composition from IR spectral signatures and visualisation of chemical heterogeneity at nanometer resolution. Cross-correlation analysis of the spatial distribution of NMFs and mechanical properties suggests that the carbohydrate composition of cell wall junctions correlates with increased local stiffness. Together, our work establishes new methodology to use AFM-IR for the mechanochemical analysis of intact plant primary cell walls.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Initial atomistic-level radiation damage in chemically reactive materials is thought to induce reaction cascades that can result in undesirable degradation of macroscale properties. Ensembles of quantum-based molecular dynamics (QMD) simulations can accurately predict these cascades, but extracting chemical insights from the many underlying trajectories is a labor-intensive process that can require substantial a priori intuition. We develop here a general and automated graph-based approach to extract all chemically distinct structures sampled in QMD simulations and apply our approach to predict primary radiation damage of polydimethylsiloxane (PDMS), the main constituent of silicones. A postprocessing protocol is developed to identify underlying polymer backbone structures as connected components in QMD trajectories. Furthermore, these backbones form a repository of radiation-damaged structures. A scheme for extracting and updating a library of isomorphically distinct structures is proposed to identify the spanning set and aid chemical interpretation of the repository. The analyses are applied to ensembles of cascade QMD simulations in which the four element types in PDMS are selectively excited in primary knock-on atom events. Our approach reveals a much higher degree of combinatorial complexity in this system than was inferred through radiolysis experiments. Probabilities are extracted for radiation-induced network changes including formation of branch points, carbon linkages, cycles, bond scissions, and carbon uptake into the Si–O siloxane backbone network. The general analysis framework presented here is readily extendable to modeling chemical degradation of other polymers and molecular materials and provides a basis for future quantum-informed multiscale modeling of radiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Elucidating the Mechanism for the Reaction of $o$-Phthalaldehyde with Primary Amines in the Presence of Thiols

The use of o-phthalaldehyde (OPA) in combination with a thiol reagent is a common method for detecting primary amines in amino acids, peptides, and proteins. Despite its widespread use, the exact reaction mechanism has been debated since the 1980s. Here, we measure the kinetics of the reaction between OPA, alanine, and a dithiol (1,4-dithiolthreitol, DTT) as a function of pH and reagent concentration. Using these new measurements and accompanying kinetic models, we find evidence that the pH dependence of the kinetics arises from both the protonation states of alanine and DTT, the hydration state of OPA, and the unproductive equilibrium with DTT, all of which are pH-dependent. Importantly, these results support the mechanism originally proposed by Sternson [Rational design and evaluation of improved o-phthalaldehyde-like fluorogenic reagents. Anal. Biochem. 1985, 144, 233–246] and Wong [Reaction of o-phthalaldehyde with alanine and thiols: kinetics and mechanism. J. Am. Chem. Soc. 1985, 107, 6421–6422], in which the primary amine first reacts with OPA, followed by a reaction with the thiol to form the fluorescent isoindole product.

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

Phosphine/Photoredox Catalyzed Anti-Markovnikov Hydroamination of Olefins with Primary Sulfonamides via α-Scission from Phosphoranyl Radicals

New strategies to access radicals from common feedstock chemicals hold the potential to broadly impact synthetic chemistry. Here, we report a dual phosphine and photoredox catalytic system that enables direct formation of sulfonamidyl radicals from primary sulfonamides. Mechanistic investigations support that the N-centered radical is generated via α-scission of the P–N bond of a phosphoranyl radical intermediate, formed by sulfonamide nucleophilic addition to a phosphine radical cation. As compared to the recently well-explored β-scission chemistry of phosphoranyl radicals, this strategy is applicable to activation of N-based nucleophiles and is catalytic in phosphine. We highlight application of this activation strategy to an intermolecular anti-Markovnikov hydroamination of unactivated olefins with primary sulfonamides. A range of structurally diverse secondary sulfonamides can be prepared in good to excellent yields under mild conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Preferred crystallographic orientation of cellulose in plant primary cell walls

Abstract Cellulose, the most abundant biopolymer on earth, is a versatile, energy rich material found in the cell walls of plants, bacteria, algae, and tunicates. It is well established that cellulose is crystalline, although the orientational order of cellulose crystallites normal to the plane of the cell wall has not been characterized. A preferred orientational alignment of cellulose crystals could be an important determinant of the mechanical properties of the cell wall and of cellulose-cellulose and cellulose-matrix interactions. Here, the crystalline structures of cellulose in primary cell walls of onion ( Allium cepa ), the model eudicot Arabidopsis ( Arabidopsis thaliana ), and moss ( Physcomitrella patens ) were examined through grazing incidence wide angle X-ray scattering (GIWAXS). We find that GIWAXS can decouple diffraction from cellulose and epicuticular wax crystals in cell walls. Pole figures constructed from a combination of GIWAXS and X-ray rocking scans reveal that cellulose crystals have a preferred crystallographic orientation with the (200) and (110)/( $$1\bar 10$$ 1 1 ¯ 0 ) planes preferentially stacked parallel to the cell wall. This orientational ordering of cellulose crystals, termed texturing in materials science, represents a previously unreported measure of cellulose organization and contradicts the predominant hypothesis of twisting of microfibrils in plant primary cell walls.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Association between the findings of metachronous secondary primary malignancies and the number of Lugol-voiding lesions

Summary This study was designed to evaluate the relation between dysplastic squamous epithelium in the esophageal mucosa and the development of metachronous secondary primary malignancies (mSPM) other than esophagus after endoscopic resection (ER) in patients with early esophageal squamous cell carcinoma (SCC). We studied 330 patients with early esophageal SCC who underwent ER as a post hoc analysis of a prospective multicenter cohort study (UMIN Clinical Trials Registry ID UMIN000001676). Lugol-voiding lesions (LVL) were graded into 3 categories (A = no lesion; B = 1 to 9 lesions; C ≥ 10 lesions). The following variables were studied: (i) the incidences of mSPM other than esophagus; (ii) the standardized incidence ratios (SIRs) of mSPM; (iii) the cumulative incidence and total number of mSPM other than esophagus; and (iv) predictors of mSPM other than esophagus on analysis with a multivariate Cox proportional-hazards model. After a median follow-up of 46.6 months, mSPM other than esophagus was diagnosed in a total of 73 patients (90 lesions). Among the 106 patients in group C, 37 patients had mSPM (51 lesions), including head and neck cancer in 14 patients (24 lesions) and gastric cancer in 12 patients (16 lesions). The SIR of mSPM was 3.61 in this study subjects. An increase in the LVL grade (A to B to C) was associated with a progressive increase in the cumulative incidence rate of mSPM other than esophagus (P = 0.017 for A vs. C, P = 0.023 for B vs. C). An increase in the LVL grade (A to B to C) was also associated with a progressive increase in the total number of mSPM other than esophagus per 100 person-years (primary events, relative risk [RR] = 1.66 and 3.24 for grades B and C, respectively, vs. A, P = 0.002 for trend; all events, RR = 1.81 and 4.66 for grades B and C, respectively, vs. A, P < 0.0001 for trend). LVL grade C was a strong predictor of mSPM other than esophagus (RR = 3.41 for A vs. C). LVL grade may be a useful predictor of the risk of mSPM other than esophagus after ER in patients with early esophageal SCC.

Katada, Chikatoshi↗
DOE OSTI2025

Output Current Estimation and Control in Primary Side LCC Secondary Side Series Compensated Wireless Power Transfer System without Secondary Side Sensors

The estimation (and control) of the output variables is often challenging for wireless power transfer (WPT) systems. This paper presents a secondary side sensor-less closed loop estimation technique to estimate the output current in a primary side LCC and secondary side series compensated WPT system. Using information of primary side variables, the proposed estimation can estimate the output current over a wide range of load current variations. Results are presented to verify the efficacy of the proposed estimation.

Mukherjee, Subho [ORNL] (ORCID:0009000672297925)↗
DOE OSTI2022

A Hybrid DC Fault Primary Protection Algorithm for Multi-Terminal HVdc Systems

Protection against dc faults is one of the main technical hurdles faced when operating converter-based HVdc systems. Protection becomes even more challenging for multi-terminal dc (MTdc) systems with more than two terminals/converter stations. In this paper, a hybrid primary fault detection algorithm for MTdc systems is proposed to detect a broad range of failures. Sensor measurements, i.e., line currents and dc reactor voltages measured at local terminals, are first processed by a top-level context clustering algorithm. For each cluster, the best fault detector is selected among a detector pool according to a rule resulting from a learning algorithm. The detector pool consists of several existing detection algorithms, each performing differently across fault scenarios. The proposed hybrid primary detection algorithm: i) offers superior performance compared to an individual detector through a data-driven approach; ii) detects all major fault types including pole-to-pole (P2P), pole-to-ground (P2G), and external dc faults; iii) identifies faults with various fault locations and impedances; iv) is more robust to noisy sensor measurements compared to existing methods; v) does not require exhaustive simulation and sampling for training the model. Performance and effectiveness of the proposed algorithm are evaluated and verified based on time-domain simulations in the PSCAD/EMTDC software environment. The results confirm satisfactory operation, accuracy, and detection speed of the proposed algorithm under various fault scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Adaptive Load Shedding as Part of Primary Frequency Response To Support Networked Microgrid Operations

Global changes in the deployment of distributed energy resources, control and communications technologies, business models, and regulatory policy are increasing the operational options for future distribution systems. One such option is the coordinated operation of distributed resources to form microgrids and networks of microgrids to support traditional bulk power systems during normal operations and critical end-use loads during outages. While individual standalone microgrids have been extensively studied and deployed, the coordinated operation of networked microgrids is operationally more challenging due to the dynamic boundaries and changing mix of generation resources. Here, this paper presents a method of using a distributed control architecture to support primary frequency response in networked microgrids operations. The support of primary frequency response is accomplished using the Open Field Message Bus reference architecture and Grid Friendly Appliance controllers.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Bacillus pumilus improved drought tolerance in Glycyrrhiza uralensis G5 seedlings through enhancing primary and secondary metabolisms

Abstract It has been reported that drought stress adversely affects the growth and yield of Glycyrrhiza uralensis, Chinese liquorice, in agricultural production. Bacillus pumilus , an important plant growth‐promoting bacterium, play a significant role in improving plant tolerance to abiotic stress. However, the role of Bacillus pumilus G5 in resisting drought stress is largely unknown. In the present study, we found that drought stress significantly inhibited the growth and reduced the biomass of G. uralensis seedlings by restraining C‐ and N‐metabolism, while this could be effectively reversed by B. pumilus G5 inoculation. Specifically, B. pumilus G5 significantly increased the content of primary metabolites such as soluble sugar, soluble protein, and free amino acids by regulating the C and N metabolic processes in G. uralensis seedlings. Moreover, B. pumilus G5 increased the content of glycyrrhizic acid, one of the important secondary metabolites, likely mediated through the increased content of primary metabolites and by recovering the expression of three key enzymes, HMGR, SQS, and β‐AS, in the biosynthesis of glycyrrhizic acid. Interestingly, the regulating effect of B. pumilus G5 inoculation on promoting the accumulation of glycyrrhizic acid and increasing the expression of synthesis‐related genes is spatially selective. In summary, our findings suggest that B. pumilus G5 could alleviate adverse effects induced by drought stress on the growth of G. uralensis seedlings by regulating C‐ and N‐metabolisms that further triggered the accumulation of secondary metabolites, and this finally improved the drought tolerance of cultivated G. uralensis seedlings.

Zhang, Xinhui↗
DOE OSTI2021

Design of a 1 MWth Supercritical Carbon Dioxide Primary Heat Exchanger Test System

A new generation of Concentrating Solar Power (CSP) technologies is under development to provide dispatchable renewable power generation and reduce the levelized cost of electricity (LCOE) to 6 cents/kWh by leveraging heat transfer fluids (HTF) capable of operation at higher temperatures and coupling with higher efficiency power conversion cycles. The U.S. Department of Energy (DOE) has funded three pathways for Generation 3 CSP (Gen3CSP) technology development to leverage solid, liquid, and gaseous HTFs to transfer heat to a supercritical carbon dioxide (sCO 2 ) Brayton cycle. Here we present the design and off-design capabilities of a 1 MWth sCO 2 test system that can provide sCO 2 coolant to the primary heat exchangers (PHX) coupling the high-temperature HTFs to the sCO 2 working fluid of the power cycle. This system will demonstrate design, performance, lifetime, and operability at a scale relevant to commercial CSP. A dense-phase high pressure canned motor pump is used to supply up to 5.3 kg/s of sCO 2 flow to the primary heat exchanger at pressures up to 250 bar and temperatures up to 715 °C with ambient air as the ultimate heat sink. Key component requirements for this system are presented in this paper.

14 SOLAR ENERGY↗
DOE OSTI2023

The primary gas phase hydration shell of hydroxide

The number of water molecules in hydroxide’s primary hydration shell has been long debated to be three from the interpretation of experimental data and four from theoretical studies. Here, we provide direct evidence for the presence of a fourth water molecule in hydroxide’s primary hydration shell from a combined study based on high-resolution cryogenic experimental photoelectron spectroscopy and high-level quantum chemical computations. Well-defined spectra of OH - (H 2 O) n clusters (n = 2 to 5) yield accurate electron binding energies, which are, in turn, used as key signatures of the underlying molecular conformations. Although the smaller OH - (H 2 O) 3 and OH - (H 2 O) 4 clusters adopt close-lying conformations with similar electron binding energies that are hard to distinguish, the OH - (H 2 O) 5 cluster clearly has a predominant conformation with a four-coordinated hydroxide binding motif, a finding that unambiguously determines the gas phase coordination number of hydroxide to be four.

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

Modeling of hepatitis B virus infection spread in primary human hepatocytes

ABSTRACT Chronic hepatitis B virus (HBV) infection poses a significant global health threat, causing severe liver diseases including cirrhosis and hepatocellular carcinoma. We characterized HBV DNA kinetics in primary human hepatocytes (PHHs) over 32 days post-inoculation (p.i.) and modified ourin-vivoagent-based modeling (ABM) to gain insights into the HBV lifecycle and spreadin vitro. Parallel PHH cultures were mock-treated or treated with HBV entry inhibitor Myr-preS1 (6.25 µg/mL) was initiated 24 h p.i. In untreated PHH, three viral DNA kinetic patterns were identified: (i) an initial decline, followed by (ii) rapid amplification and (iii) slower amplification/accumulation. In the presence of Myr-preS1, viral DNA and infected cell numbers in phase 3 were effectively blocked, with minimal to no increase. This suggests that phase 2 represents viral amplification in initially infected cells, while phase 3 corresponds to viral spread to naïve cells. The ABM reproduced well the HBV kinetic patterns observed and predicted that the viral eclipse phase lasts between 18 and 38 h. After the eclipse phase, the viral production rate increased over time, starting with a slow production cycle of 1 virion per day, which gradually accelerated to 1 virion per hour after 3 days. Approximately 4 days later, virion production reached a steady state production rate of 4 virions/h. The estimated median efficacy of Myr-preS1 in blocking HBV spread was 91% (range: 90–92%). The HBV kinetics and the predicted estimates of the HBV eclipse phase duration and HBV production cycles in PHH are similar to those predicted in uPA/SCID mice with human livers. IMPORTANCE While primary human hepatocytes (PHHs) are the most physiologically relevant culture system for studying HBV infectionin vitro, a comprehensive understanding of HBV infection kinetics and spread in PHH is lacking. In this study, we characterize HBV viral kinetics and modify ourin vivoagent-based modeling (ABM) to provide quantitative insights into the HBV production cycle and viral spread in PHH. The ABM provides an estimate of the HBV eclipse phase duration, HBV production cycles, and Myr-preS1 efficacy in blocking HBV spread in PHH. The results resemble those predicted in uPA/SCID mice with human livers, demonstrating that estimated HBV infection kinetic parameters in PHHin vitromirror those observed in thein vivoHBV infection chimeric mouse model.

Virology↗
DOE OSTI2022

Primary track recovery in high-definition gas time projection chambers

Abstract We develop and validate a new algorithm called primary track recovery () that effectively deconvolves known physics and detector effects from nuclear recoil tracks in gas time projection chambers (TPCs) with high-resolution readout. This gives access to the primary track charge, length, and vector direction (helping to resolve the “head-tail” ambiguity). Additionally, provides a measurement of the transverse and longitudinal diffusion widths, which can be used to determine the absolute position of tracks in the drift direction for detector fiducialization. Using simulated helium recoils in an atmospheric pressure TPC with a 70:30 mixture of $$\hbox {He:CO}_2$$ He:CO 2 we compare the performance of to traditional methods for all key track variables. We find that the algorithm reduces reconstruction errors, including those caused by charge integration, for tracks with mean length-to-width ratios 1.4 and above, corresponding to recoil energies of 20 keV and above in the studied TPCs. We show that improves on existing methods for head-tail disambiguation, particularly for highly inclined tracks, and improves the determination of the absolute position of recoils on the drift axis via transverse diffusion. We find that can partially recover charge structure integrated out by the detector in the z direction, but that its determination of energy and length have worse resolution compared to existing methods. We use experimental data to qualitatively verify these findings and discuss implications for future directional detectors at the low-energy frontier.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Enumeration reduction algorithm for the characterization of multi-primary LED systems

Multi-primary tunable LED lighting systems can generate a vast number of spectral outputs, with the exact number depending on the resolution of the control signal and number of LED primaries. Computing all combinations to identify optimal spectral power distributions (SPDs) with a specified chromaticity would require a tremendous amount of time and computational power. Here, an enumeration reduction (ER) algorithm is described to reduce the computation time by defining a bounding pyramid in the three-dimensional tristimulus space that maps to the circumscribed square of the target region in the chromaticity diagram. This method enables computing only the necessary amount of tristimulus values (and resulting chromaticity coordinates) for SPDs that fall into a user-defined target chromaticity area, reducing computation time by avoiding the need to generate each combination and calculate its chromaticity coordinates. The results show that the proposed ER algorithm can greatly reduce the time – up to 922 times in a series of tests – to determine a set of metamers compared to a full enumeration computation.

47 OTHER INSTRUMENTATION↗