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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Development of comprehensive two-dimensional liquid chromatography for investigating aging of plastic bonded explosives

The feasibility of measuring the aging and degradation of PBX 9501 via online two dimensional liquid chromatography (LC × LC) is investigated, and a preliminary instrumental setup and method is developed. Plastic-Bonded eXplosive (PBX) 9501 is nominally composed of 94.9 wt% HMX, 2.5 wt% Estane® 5703 (poly (ester urethane)), 2.5 wt% BDNPA/F (nitroplasticizer), 0.1 wt% Irganox 1010 and PBNA (N-phenyl-naphthylamine) at low concentrations. When exposed to various environmental conditions, PBX 9501 will degrade through different pathways. Because PBX 9501 is composed of both low molecular weight compounds (BDNPA/F, Irganox 1010, PBNA, and potential degradation products) and high molecular weight compounds (Estane® 5703), analysis is normally performed via two independent analyses. Additionally, the low molecular weight species are analyzed via high pressure liquid chromatography (HPLC) and the high molecular weight species via size exclusion chromatography (SEC). While these individual techniques yield information about the aging of PBX 9501, the combination of HPLC and SEC (i.e. HPLC × SEC) can simplify and streamline the analyses while also providing additional chemical information. A simplified sample preparation method is proposed for LC × LC analysis. Various SEC columns and HPLC column selection, flow rate, and gradient ramps were investigated for their application of measuring aged PBX 9501. Lastly, two LC × LC separations of a library standard of PBX 9501 and a sample of aged PBX 9501 are compared.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Machine Learning and IAST-Aided High-Throughput Screening of Cationic and Silica Zeolites for Alkane Capture, Storage, and Separations

We present an approach for quantitatively predicting the temperature-dependent single-component adsorption behavior of linear alkanes in silica and Na-exchanged cationic zeolites using machine learning (ML) models trained from extensive molecular simulations based on force fields with coupled cluster accuracy. A high-performing classification model was developed to distinguish between instances with negligible and non-negligible adsorption. Subsequently, two ML models were trained to predict the single-component adsorption loading and the heat of adsorption at any pressure at 300 K for any zeolite topology and silicon-to-aluminum ratio. The ML models were trained on International Zeolite Association (IZA) zeolites, and their transferability to hypothetical zeolites was successfully validated. We then expand the power of these predictions to adsorbed mixtures at arbitrary temperatures by integrating them with the Clausius–Clapeyron equation and ideal adsorbed solution theory (IAST). This approach was validated and then applied to a temperature swing adsorption separation process to demonstrate its practical utility. We demonstrate how predictions from this ML-enabled approach can allow the selection of high-performing materials that are then validated using detailed molecular simulations based on quantitatively accurate force fields.

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

Renewable fatty acid ester production in Clostridium

Abstract Bioproduction of renewable chemicals is considered as an urgent solution for fossil energy crisis. However, despite tremendous efforts, it is still challenging to generate microbial strains that can produce target biochemical to high levels. Here, we report an example of biosynthesis of high-value and easy-recoverable derivatives built upon natural microbial pathways, leading to improvement in bioproduction efficiency. By leveraging pathways in solventogenic clostridia for co-producing acyl-CoAs, acids and alcohols as precursors, through rational screening for host strains and enzymes, systematic metabolic engineering-including elimination of putative prophages, we develop strains that can produce 20.3 g/L butyl acetate and 1.6 g/L butyl butyrate. Techno-economic analysis results suggest the economic competitiveness of our developed bioprocess. Our principles of selecting the most appropriate host for specific bioproduction and engineering microbial chassis to produce high-value and easy-separable end products may be applicable to other bioprocesses.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Advances in ionic liquid recycling for lignocellulosic biomass pretreatment

Ionic liquids (ILs) are promising solvents for the pretreatment of lignocellulosic biomass due to their ability to disrupt cellulose, hemicellulose, and lignin structures. However, large-scale implementation requires the development of efficient recovery and recycling methods. This review provides a comprehensive analysis of the recyclability potential of ILs used in biomass pretreatment, emphasizing their mechanisms, recent innovations, and ongoing challenges. We begin by discussing the structural diversity and tunability of ILs, which underlie their effectiveness in biomass deconstruction. The distinct roles of IL anions and cations in dissolving specific biomass components are systematically presented and compared. Advances in IL recycling techniques, including antisolvent precipitation methods, membrane separation, and distillation, are critically examined, with attention to how mechanistic insights can inform the design of more efficient and selective recovery strategies. Despite progress, significant challenges remain to scaling up IL-based biomass processing, including high cost, environmental concerns, and impact of biomass-derived impurities (e.g., lignin residues, sugars, proteins) on IL purity and functionality after reuse. We also review the applicability of different ILs based on life cycle assessments and techno-economic analyses. Lastly, we identify critical research gaps and propose future directions, including the design and development of next-generation ILs with improved recyclability, reduced toxicity, and enhanced economic viability for industrial-scale applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Measurement of single top-quark production in association with a W boson in the single-lepton channel at $\sqrt{s} = 8\,\text {TeV}$ with the ATLAS detector

The production cross-section of a top quark in association with a W boson is measured using proton–proton collisions at √s = 8TeV. The dataset corresponds to an integrated luminosity of 20.2 fb –1 , and was collected in 2012 by the ATLAS detector at the Large Hadron Collider at CERN. The analysis is performed in the single-lepton channel. Events are selected by requiring one isolated lepton (electron or muon) and at least three jets. A neural network is trained to separate the tW signal from the dominant tt¯ background. The cross-section is extracted from a binned profile maximum-likelihood fit to a two-dimensional discriminant built from the neural-network output and the invariant mass of the hadronically decaying W boson. The measured cross-section is σ tW = 26 ± 7pb, in good agreement with the Standard Model expectation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Search for charged Higgs bosons produced in vector boson fusion processes and decaying into vector boson pairs in proton–proton collisions at $\sqrt{s} = 13\,{\text {TeV}} $

A search for charged Higgs bosons produced in vector boson fusion processes and decaying into vector bosons, using proton–proton collisions at √s = 13 TeV at the LHC, is reported. The data sample corresponds to an integrated luminosity of 137 fb -1 collected with the CMS detector. Events are selected by requiring two or three electrons or muons, moderate missing transverse momentum, and two jets with a large rapidity separation and a large dijet mass. No excess of events with respect to the standard model background predictions is observed. Model independent upper limits at 95% confidence level are reported on the product of the cross section and branching fraction for vector boson fusion production of charged Higgs bosons as a function of mass, from 200 to 3000GeV. The results are interpreted in the context of the Georgi–Machacek model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Metadata for a systematic description of signal data

This chapter aims to provide a comprehensive overview of metadata types that may be useful during system design, optimization, and automation. Metadata are grouped into three main categories: (a) metadata describing signal generation, (b) metadata describing signal quality, and (c) contextual information in the form of annotations. Each of these categories is introduced and explained in three separate sections. Importantly, this chapter mainly answers what is considered metadata. To a lesser degree, recommendations are made regarding the selection of metadata for long-term storage. Chapter 4 will explain where and how to store metadata. Chapters 5 and 6 explain how to collect certain metadata through dedicated sensor validation tests (Chapter 5) or algorithmic analysis (Chapter 6).

Alferes, Janelcy↗
DOE OSTI2024

Chemo-Mechanically Driven In Situ Hierarchical Structure Formation in Mixed Conductors (Final Technical Report)

This document is the Final Technical Report for the Early Career project DE-SC0018963. Essential materials for energy technologies tend to exhibit “hierarchical” functions – they perform multiple, inter-related tasks at different locations, across disparate length and time scales. To best support this heterogeneous function, there is a fundamental need to understand and direct formation of corresponding tailored hierarchical architectures. In particular, a wide variety of applications, from energy conversion and storage to sensing and gas separation, rely on oxide mixed ionic and electronic conductors (MIECs). These critical ceramic materials catalyze reactions at their surfaces and selectively transport both ionic and electronic species in the bulk. Ideally, MIECs should adopt hierarchical structures with 1) high surface areas, 2) surface compositions exhibiting high catalytic activity, and 3) microstructural connectivity in the direction needed for fast mass and charge transport. In practice, however, MIECs.

08 HYDROGEN↗
DOE OSTI2023

The Pantheon+ Analysis: Forward Modeling the Dust and Intrinsic Color Distributions of Type Ia Supernovae, and Quantifying Their Impact on Cosmological Inferences

Abstract Recent studies have shown that the observed color distributions of Type Ia supernovae (SNe Ia) can be well described by a combination of a dust distribution and an intrinsic color distribution. Using the Pantheon+ sample of 1701 SN Ia, we apply a new forward-modeling fitting method (Dust2Dust) to measure the parent dust and color distributions, including their dependence on host-galaxy mass. At each fit step, the SN Ia selection efficiency is determined from a large simulated sample that is reweighted to reflect the proposed distributions. We use five separate metrics to describe the goodness of fit: distribution of fitted light-curve color c , cosmological residual trends with c , cosmological residual scatter with c , fitted color–luminosity relationship β SALT2 , and intrinsic scatter σ int . We present the results and the uncertainty in 12-dimensional space. Furthermore, we measure that the uncertainty on this modeling propagates to an upper threshold uncertainty in the equation of state of dark energy w of 0.014(1) for the Pantheon+ cosmology analysis and contributes negligible uncertainty to the Hubble constant H 0 . The Dust2Dust code is made publicly available at https://github.com/djbrout/dustdriver .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Hierarchical Membrane Dynamics in Phase-Separated Model Membranes

Lipid membranes, the primary matrix of cell membranes, exhibit a hierarchy of dynamics from molecular motions to collective undulations, which control spatiotemporal membrane phenomena and regulate various cellular functions. Thus, understanding how various dynamic modes influence membrane behavior is crucial to uncovering the design rules of cell membranes and implementing them in future technologies. Previous membrane dynamics studies using neutron spin-echo spectroscopy (NSE) have shed light on the dependence of collective membrane fluctuations on viscoelastic membrane properties, demonstrating that thickness fluctuation modes (100ns) are dictated by membrane viscosity, which directly governs fast (ps) molecular diffusive motions. Here, we focus on phase-separating lipid membranes, composed of DMPC:DSPC mixtures, to understand the effect of domain formation/growth on hierarchical matrix dynamics using selective lipid deuteration and different neutron spectroscopy techniques. NSE measurements on DMPC:DSPC-d83 (70:30 mol%) show that bending rigidity of the DMPC-rich matrix graduallyincreases with decreasing temperature - as the fully-fluid membrane approaches the upper phase transition (i.e. with the formation of transient DSPC clusters) - and increases further in the phase coexistence region with the growth of DSPC domains. Comparatively, NSE measurements on DMPC-d54:DSPC-d83 vesicles show pronounced matrix thickness fluctuations in the fully-fluid phase and drastic suppression of this fluctuation mode in the gel-fluid coexistence phase, even when the DMPC-rich matrix is still in its fluid phase. This suppression in fluctuations suggests an increase in the matrix viscosity with the growth of gel DSPC domains, which is further investigated by selectively measuring lipid diffusion in the DMPC-rich matrix using neutron backscattering spectroscopy. Comparisons of the experimental results with coarse-grained MD simulationsillustrate the underlying coupling mechanisms. Overall, these observations indicate a clear mechanical and viscoelastic coupling betweenlipid domains and their host matrix, suggesting that domain formation influences membrane properties beyond local effects.

Carrillo, Jan Michael↗
DOE OSTI2022

Thermally stable hydrocarbon-based anion exchange membrane and ionomers

An anion exchange membrane is composed of a copolymer of 1,1-diphenylethylene and one or more styrene monomers, such as 4-tert-butylstyrene. The copolymer includes a backbone substituted with a plurality of ionic groups coupled to phenyl groups on the backbone via hydrocarbyl tethers between about 1 and about 7 carbons in length. High-temperature conditions enabled by these copolymers enhance conductivity performance, making them particularly suitable for use in anion exchange membranes in fuel cells, electrolyzers employing hydrogen, ion separations, etc. The properties of the membranes can be tuned via the degree of functionalization of the phenyl groups and selection of the functional groups, such as quaternary ammonium groups. Several processes can be used to incorporate the desired ionic functional groups into the polymers, such as chloromethylation, radical bromination, Friedel-Crafts acylation and alkylation, sulfonation followed by amination, or combinations thereof.

Lee, Sangwoo↗
DOE OSTI2024

Thermally stable hydrocarbon-based anion exchange membrane and ionomers

An anion exchange membrane is composed of a copolymer of 1,1-diphenylethylene and one or more styrene monomers, such as 4-tert-butylstyrene. The copolymer includes a backbone substituted with a plurality of ionic groups coupled to phenyl groups on the backbone via hydrocarbyl tethers between about 1 and about 7 carbons in length. High-temperature conditions enabled by these copolymers enhance conductivity performance, making them particularly suitable for use in anion exchange membranes in fuel cells, electrolyzers employing hydrogen, ion separations, etc. The properties of the membranes can be tuned via the degree of functionalization of the phenyl groups and selection of the functional groups, such as quaternary ammonium groups. Several processes can be used to incorporate the desired ionic functional groups into the polymers, such as chloromethylation, radical bromination, Friedel-Crafts acylation and alkylation, sulfonation followed by amination, or combinations thereof.

Lee, Sangwoo↗
DOE OSTI2024

Effect of penetrant–polymer interactions and shape on the motion of molecular penetrants in dense polymer networks

The diffusion of dilute molecular penetrants within polymers plays a crucial role in the advancement of material engineering for applications such as coatings and membrane separations. The potential of highly cross-linked polymer networks in these applications stems from their capacity to adjust the size and shape selectivity through subtle changes in network structures. In this paper, we use molecular dynamics simulation to understand the role of penetrant shape (aspect ratios) and its interaction with polymer networks on its diffusivity. We characterize both local penetrant hopping and the long-time diffusive motion for penetrants and consider different aspect ratios and penetrant–network interaction strengths at a variety of cross-link densities and temperatures. The shape affects the coupling of penetrant motion to the cross-link density- and temperature-dependent structural relaxation of networks and also affects the way a penetrant experiences the confinement from the network meshes. The attractive interaction between the penetrant and network primarily affects the former since only the system of dilute limit is of present interest. These results offer fundamental insights into the intricate interplay between penetrant characteristics and polymer network properties and also suggest future directions for manipulating polymer design to enhance the separation efficiency.

Chemistry↗
DOE OSTI2025

Creation of Self-Semi-Interpenetrating Network Structures in PIM-1 Membranes for Enhanced Physical Aging Resistance

A series of self-semi-interpenetrating network (ssIPN) thin films based on PIM-1 structure were developed by end-cross-linking telechelic PIM-1 oligomers end-capped with curable carboxylic acid groups to form model networks, which are penetrated by linear high-molecular-weight PIM-1 chains. ssIPN films with systematically varied network content ranging from 10 to 30 wt % were comprehensively examined on their microstructure and gas permeation properties. Fresh PIM-1 ssIPN films exhibited gas separation performances close to those of as-cast linear PIM-1, where the films closely followed the upper bound trade-off line, gaining as much selectivity as they lose gas permeability as the network content increases. This indicates that gas permeability is largely preserved despite cross-linking. Wide-angle X-ray scattering supported this observation, with peaks shifting toward lower d-spacing as oligomer content increased, suggesting tighter chain packing with higher cross-linkable oligomer loading. In physical aging studies over two months, all ssIPN films outperform linear PIM-1 for H 2 /CH 4 and O 2 /N 2 separations. Notably, the PIM-1 ssIPN with 10 wt % network content showed the best physical aging resistance, with negligible permeability loss even after one month. Finally, these findings highlight a promising macromolecular strategy for enhancing the physical aging resistance of microporous polymer membranes for gas separation.

PIM-1↗
DOE OSTI2025

Equilibrium Separation of Siloxanes in Metal–Organic Frameworks

We present an in silico assessment of metal–organic frameworks (MOFs) for the equilibrium separation of linear and cyclic siloxanes. Using a combination of configurational bias/continuous fractional component Monte Carlo (CB/CFCMC) simulations and Ideal Adsorbed Solution Theory (IAST), we investigated the adsorption of both equimolar and nonequimolar mixtures of linear and cyclic siloxanes in a selection of synthesizable MOFs with medium to large pore volumes. We showed that configurational entropy effects drive the preferential adsorption of linear siloxanes over cyclic siloxanes. Based on synthesizability metrics we identified ZIF-70 as a promising adsorbent for the separation of linear and cyclic siloxanes. Self-diffusivities of linear and cyclic siloxanes in ZIF-70 calculated from molecular dynamics simulations show that equilibrium can be reached on reasonable time scales. We explored vacuum-temperature swing adsorption (VTSA) as a potential method for the recovery of adsorbed linear siloxanes from ZIF-70, achieving a 75% reduction in adsorbed phase concentration. Additionally, we demonstrated that supercritical CO 2 offers an alternative desorption strategy by displacing adsorbed linear siloxanes in ZIF-70 at pressures above 200 bar driven by entropy effects.

Adsorption↗
DOE OSTI2019

Integrated Hydrogen Sensor and Separator for Parabolic Trough Expansion Tanks

The National Renewable Energy Laboratory (NREL) and Acciona Energy USA Global are developing and implementing a process that addresses the issue of hydrogen buildup in parabolic trough power plants. Our method selectively removes hydrogen from the expansion tanks of the power plant to control hydrogen levels in the circulating heat-transfer fluid (HTF). As part of this effort, we developed a sensor that measures hydrogen partial pressure in the expansion-tank headspace gas. During previous work, we demonstrated that our sensor measures hydrogen levels over a wide range of partial pressure from 1.33 mbar down to 0.003 mbar. In this paper, we report our most recent work, in which we conceived and developed an integrated process module that performs both hydrogen sensing and separating functions. The sensor/separator measures hydrogen partial pressure in the headspace gas in the same way as our original sensor design. Additionally, the integrated module separates hydrogen from the headspace gas to reduce hydrogen to the level needed to maintain the performance of receivers in the collector field. Sensor data from the integrated module also provide an estimate of the rate at which hydrogen is being extracted from the headspace gas. We designed and fabricated a laboratory-scale integrated module and determined its performance in our laboratory at NREL. Testing showed that the module performed as expected in both sensing and separating modes. The accuracy of the sensing function was +/-10%. The hydrogen extraction rate for the separating mode was consistent with our modeling predictions. The primary benefit of this module is its simple design, both in terms of function and incorporation into the HTF subsystem of the power plant. The integrated module can be installed close to the HTF expansion tanks, where it draws headspace gas from the tanks, removes hydrogen, and returns the treated gas back to the tanks. We are currently installing a test-scale process at the Nevada Solar One (NSO) power plant to demonstrate this process and determine its operational performance. Results from the test-scale process will be used to specify and design the full-scale process that will be installed at NSO.

14 SOLAR ENERGY↗
DOE OSTI2024

Search for non-resonant Higgs boson pair production in the $2b+2\ell +{E}_{\textrm{T}}^{\textrm{miss}}$ final state in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for non-resonant Higgs boson pair (HH) production is presented, in which one of the Higgs bosons decays to a b-quark pair ($b\bar{b}$) and the other decays to WW * , ZZ * , or τ + τ – , with in each case a final state with ℓ + ℓ – + neutrinos (ℓ = e, μ). The analysis targets separately the gluon-gluon fusion and vector boson fusion production modes. Data recorded by the ATLAS detector in proton-proton collisions at a centre-of-mass energy of 13 TeV at the Large Hadron Collider, corresponding to an integrated luminosity of 140 fb –1 , are used in this analysis. Events are selected to have exactly two b-tagged jets and two leptons with opposite electric charge and missing transverse momentum in the final state. These events are classified using multivariate analysis algorithms to separate the HH events from other Standard Model processes. No evidence of the signal is found. The observed (expected) upper limit on the cross-section for non-resonant Higgs boson pair production is determined to be 9.7 (16.2) times the Standard Model prediction at 95% confidence level. The Higgs boson self-interaction coupling parameter κ λ and the quadrilinear coupling parameter κ 2V are each separately constrained by this analysis to be within the ranges [–6.2, 13.3] and [–0.17, 2.4], respectively, at 95% confidence level, when all other parameters are fixed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Source identification by non-negative matrix factorization combined with semi-supervised clustering

Machine-learning methods and apparatus are provided to solve blind source separation problems with an unknown number of sources and having a signal propagation model with features such as wave-like propagation, medium-dependent velocity, attenuation, diffusion, and/or advection, between sources and sensors. In exemplary embodiments, multiple trials of non-negative matrix factorization are performed for a fixed number of sources, with selection criteria applied to determine successful trials. A semi-supervised clustering procedure is applied to trial results, and the clustering results are evaluated for robustness using measures for reconstruction quality and cluster separation. The number of sources is determined by comparing these measures for different trial numbers of sources. Source locations and parameters of the signal propagation model can also be determined. Disclosed methods are applicable to a wide range of spatial problems including chemical dispersal, pressure transients, and electromagnetic signals, and also to non-spatial problems such as cancer mutation.

97 MATHEMATICS AND COMPUTING↗