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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Sequential Separation of Linear, Mono–, and Di–Branched Hexane Isomers on a Robust Coordination Polymer with Nonbonding Flexibility

Efficient separation of hexane isomers is a crucial process for upgrading gasoline. Herein, the sequential separation of linear, mono-, and di-branched hexane isomers by a robust stacked 1D coordination polymer termed as Mn-dhbq ([Mn(dhbq)(H 2 O) 2 ], H 2 dhbq = 2,5-dihydroxy-1,4-benzoquinone) is reported. The interchain space of the activated polymer is of optimal aperture size (5.58 Å) that could exclude 2,3-dimethylbutane, while the chain structure can discriminate n-hexane with high capacity (1.53 mmol g –1 at 393 K, 6.67 kPa) by high-density open metal sites (5.18 mmol g –1 ). With the temperature- and adsorbate-dependent swelling of interchain spaces, the affinity between 3-methylpentane and Mn-dhbq can be deliberately controlled from sorption to exclusion, and thus a complete separation of ternary mixture can be achieved. Column breakthrough experiments confirm the excellent separation performance of Mn-dhbq. Furthermore, the ultrahigh stability and easy scalability further highlight the application prospect of Mn-dhbq for separation of hexane isomers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A localized ensemble of approximate Gaussian processes for fast sequential emulation

More attention has been given to the computational cost associated with the fitting of an emulator. Substantially less attention is given to the computational cost of using that emulator for prediction. This is primarily because the cost of fitting an emulator is usually far greater than that of obtaining a single prediction, and predictions can often be obtained in parallel. In many settings, especially those requiring Markov Chain Monte Carlo, predictions may arrive sequentially and parallelization is not possible. In this case, using an emulator procedure which can produce accurate predictions efficiently can lead to substantial time savings in practice. In this paper, we propose a global model approximate Gaussian process framework via extension of a popular local approximate Gaussian process (laGP) framework. Our proposed emulator can be viewed as a treed Gaussian process where the leaf nodes are laGP models, and the tree structure is learned greedily as a function of the prediction stream. The suggested method (called leapGP) has interpretable tuning parameters which control the time‐memory trade‐off. One reasonable choice of settings leads to an emulator with a training cost and makes predictions rapidly with an asymptotic amortized cost of .

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Constraints on sequential discontinuities from the geometry of on-shell spaces

We present several classes of constraints on the discontinuities of Feynman integrals that go beyond the Steinmann relations. These constraints follow from a geometric formulation of the Landau equations that was advocated by Pham, in which the singularities of Feynman integrals correspond to critical points of maps between on-shell spaces. To establish our results, we review elements of Picard-Lefschetz theory, which connect the homotopy properties of the space of complexified external momenta to the homology of the combined space of on-shell internal and external momenta. An important concept that emerges from this analysis is the question of whether or not a pair of Landau singularities is compatible — namely, whether or not the Landau equations for the two singularities can be satisfied simultaneously. Under conditions we describe, sequential discontinuities with respect to non-compatible Landau singularities must vanish. Although we only rigorously prove results for Feynman integrals with generic masses in this paper, we expect the geometric and algebraic insights that we gain will also assist in the analysis of more general Feynman integrals.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Persistent Sampling: Enhancing the Efficiency of Sequential Monte Carlo

Sequential Monte Carlo (SMC) samplers are powerful tools for Bayesian inference but suffer from high computational costs due to their reliance on large particle ensembles for accurate estimates. We introduce persistent sampling (PS), an extension of SMC that systematically retains and reuses particles from all prior iterations to construct a growing, weighted ensemble. By leveraging multiple importance sampling and resampling from a mixture of historical distributions, PS mitigates the need for excessively large particle counts, directly addressing key limitations of SMC such as particle impoverishment and mode collapse. Crucially, PS achieves this without additional likelihood evaluations-weights for persistent particles are computed using cached likelihood values. This framework not only yields more accurate posterior approximations but also produces marginal likelihood estimates with significantly lower variance, enhancing reliability in model comparison. Furthermore, the persistent ensemble enables efficient adaptation of transition kernels by leveraging a larger, decorrelated particle pool. Experiments on high-dimensional Gaussian mixtures, hierarchical models, and non-convex targets demonstrate that PS consistently outperforms standard SMC and related variants, including recycled and waste-free SMC, achieving substantial reductions in mean squared error for posterior expectations and evidence estimates, all at reduced computational cost. PS thus establishes itself as a robust, scalable, and efficient alternative for complex Bayesian inference tasks.

Karamanis, Minas↗
DOE OSTI2021

Sequentially prepared Mo-V-Based SCR catalyst for simultaneous Hg 0 oxidation and NO reduction

Molybdenum (Mo)-vanadium (V)-based selective catalytic reduction (SCR) catalyst synthesized by the sequential impregnation of Mo and W followed by V was investigated for simultaneous elemental mercury (Hg 0 ) oxidation and nitrogen oxide (NO) reduction in an existing SCR unit with respect to different TiO 2 phases, calcination temperatures, flue gas constituents, gas velocities, and reaction temperatures. Anatase phase TiO 2 and the calcination temperatures of 400 and 500 degrees C resulted in similar to 69% Hg 0 oxidation at 10 ppmv HCl and 350 degrees C. The high calcination temperature of 700 degrees C resulted in TiO 2 phase transformation from anatase to rutile and agglomeration. The modified SCR catalyst prepared with the impregnation sequence of Mo and W followed by V using anatase TiO 2 and calcination temperature 500 degrees C showed similar to 99% Hg 0 oxidation and 87% NO reduction conversions at an NH 3 /NO molar ratio of 0.9 under 350 degrees C and 5,000 hr -1 space velocity in typical sub-bituminous and lignite coal simulated flue gases. Finally, the effects of these parameters and conditions were further investigated using various characterization techniques including BET, TEM, XRD, NH 3 TPD and XAFS.

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

Exact enforcement of temporal continuity in sequential physics-informed neural networks

The use of deep learning methods in scientific computing represents a potential paradigm shift in engineering problem solving. One of the most prominent developments is Physics-Informed Neural Networks (PINNs), in which neural networks are trained to satisfy partial differential equations (PDEs). While this method shows promise, the standard version has been shown to struggle in accurately predicting the dynamic behavior of time-dependent problems. To address this challenge, methods have been proposed that decompose the time domain into multiple segments, employing a distinct neural network in each segment and directly incorporating continuity between them in the loss function of the minimization problem. In this work we introduce a method to exactly enforce continuity between successive time segments via a solution ansatz. This hard constrained sequential PINN (HCS-PINN) method is simple to implement and eliminates the need for any loss terms associated with temporal continuity. The method is tested for a number of benchmark problems involving both linear and non-linear PDEs. Examples include various first order time dependent problems in which traditional PINNs struggle, namely advection, Allen–Cahn, and Korteweg–de Vries equations. Furthermore, second and third order time-dependent problems are demonstrated via wave and Jerky dynamics examples, respectively. Notably, the Jerky dynamics problem is chaotic, making the problem especially sensitive to temporal accuracy. Finally, the numerical experiments conducted with the proposed method demonstrated superior convergence and accuracy over both traditional PINNs and the soft-constrained counterparts.

42 ENGINEERING↗
DOE OSTI2021

Data-driven acceleration of thermal radiation transfer calculations with the dynamic mode decomposition and a sequential singular value decomposition

In this work, we present a method for accelerating discrete ordinates radiative transfer calculations for radiative transfer. Our method works with nonlinear positivity fixes, in contrast to most acceleration schemes. The method is based on the dynamic mode decomposition (DMD) and using a sequence of rank-one updates to compute the singular value decomposition needed for DMD. Using a sequential method allows us to automatically determine the number of solution vectors to include in the DMD acceleration. We present results for slab geometry discrete ordinates calculations with the standard temperature linearization. Compared with positive source iteration, our results demonstrate that our acceleration method reduces the number of transport sweeps required to solve the problem by a factor of about 3 on a standard diffusive Marshak wave problem, a factor of several thousand on a cooling problem where the effective scattering ratio approaches unity, and a factor of 20 improvement in a realistic, multimaterial radiating shock problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Onion-Like nanoparticles of the metal–organic framework UiO-66 synthesized by sequential spike crystal growth

Reproducible size and morphology of metal–organic framework (MOF) particles are essential for tuning these materials for applications like heterogeneous catalysis. Particle size measurements from electron micrographs provide information about the impact of changing synthetic parameters on MOF growth, but reported data are usually limited to averages and statistical distributions. Further elucidating synthetic control parameters could facilitate studies of facet-dependent and non-classical growth mechanisms. Here, in this work, phase-pure nanoparticles of the MOF UiO-66 were synthesized using alternating spikes of zirconium and hafnium-based nodes, forming an onion-like structure with alternating layers of Zr-UiO-66 and Hf-UiO-66. In conventional, bright-field transmission electron micrographs, Hf-UiO-66 and Zr-UiO-66 layers appeared darker and lighter, respectively. Alternating layers of Hf-UiO-66 and Zr-UiO-66 were also apparent in elemental maps obtained using scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy. Average particle sizes increased monotonically with each spike, and no Zr-only or Hf-only particles were observed after the first spike, indicating that new material was consistently incorporated onto existing seeds. Surface area of the onion-like particles and their uptake of Ni 2+ from solution were both between the values measured for Zr-UiO-66 and Hf-UiO-66. Results demonstrate the use of sequential spikes of nodes in monitoring crystal growth in MOFs.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Revealing the synergistic effects of sequential and simultaneous dual beam irradiations in tungsten via in-situ TEM

Elucidating the synergistic effects of different energetic beams on the radiation response of nuclear materials is critical for developing an improved methodology for their evaluation when exposed to extreme environments. This article describes in-situ sequential (He implantation followed by Kr irradiation and vice-versa) and simultaneous (heavy ion Kr irradiation and He implantation) dual beam irradiations performed on tungsten at 1223 K. Dislocation loop density, average area, and total loop damage as a function of irradiation history and dose/fluence are quantified. The loop Burgers vectors and cavity damage (cavity density, size and total change in volume) are also determined at the final maximum dose for each condition. The loop damage evolution was different in all cases, with the smallest loop damage observed in the simultaneous experiment. Annihilation of Kr generated dislocation loops during He implantation in the Kr + He experiment was an unanticipated observation that may be explained by the dynamic evolution of dislocation loop sink strengths and time-dependent defect fluxes. Dislocation loop raft formation, denuded zones near extended defects, and cavity damage are compared across the different conditions. The phenomena observed and discussed in this work will stimulate further experimental and computational modeling activities leading to improved fundamental understanding of the irradiation response of nuclear materials under reactor-similar environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Helium bubble nucleation and growth in alloy HT9 through the use of in situ TEM: Sequential he-implantation and heavy-ion irradiation versus dual-beam irradiation

The formation of He bubbles in Ferritic/Martensitic steel HT9 is investigated through the use of in situ Transmission Electron Microscopy coupled with He implantation and heavy ion irradiation. Of particular interest is the effect of increasing He appm/dpa ratio on the formation and growth of the bubbles, as well as the effect of the sequential order of ion irradiation i.e. He-pre-implantation followed by heavy-ion irradiation versus true dual-beam irradiation. Finally, the role of He is discussed.

Duemmler, Kai↗
DOE OSTI2021

Hierarchical quark and lepton masses with sequential U(1) gauge symmetry

Instead of right-handed neutrino singlets, the standard model is extended to include lepton triplets (Σ + , Σ 0 , Σ - ). Each quark and lepton family may now transform under an anomaly-free U(1) X gauge symmetry, known already for many years. A new sequential application is presented, using just the one Higgs doublet of the standard model, together with two U(1) X Higgs singlets. The resulting structure has hierarchical quark and lepton masses, as well as a viable seesaw neutrino mass matrix.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Modeling of thermal pressurization in tight claystone using sequential THM coupling: Benchmarking and validation against in-situ heating experiments in COx claystone

We apply thermoporoelasticity and a sequentially coupling technique for modeling thermally-driven coupled Thermo-Hydro-Mechanical (THM) processes in tight claystone. A THM benchmark case with a corresponding analytic solution for thermoporoelasticity under a constant heat loading verifies the model. Thereafter, two in situ heating experiments are simulated for model validation: a smaller-scale heating experiment (TED experiment) and a larger-scale experiment (ALC experiment) in Callovo-Oxfordian (COx) claystone at the Meuse/Haute-Marne underground research laboratory in France. The model exhibits good performance to match the observed temperature and pore pressure evolution for the smaller-scale TED experiment. For the larger-scale ALC experiment, general trends of thermal-pressurization are captured in the modeling, but pressure is underestimated at some monitoring points during cool-down. This indicates that the THM response in the field may be affected by the variability of rock's properties or irreversible or time-dependent mechanical processes that are not included in the current thermoporoelastic model. The main contributions of this work are as follows: (1) we verify and validate the numerical simulator, TOUGH-FLAC, to be a valuable coupled THM modeling tool; (2) prove that the laboratory determined material parameters can be used as reference values for upscaling experiments. However, to better identify and quantify THM processes with modeling of in situ tests, more emphasize should be dedicated to obtaining high-quality mechanical deformation data.

58 GEOSCIENCES↗
DOE OSTI2022

Sequential Fe Reduction, Involving Two Different Fe + Intermediates, in the Conversion Reaction of Prussian Blue in Lithium-Ion Batteries

In this work, ex situ X-ray absorption spectroscopy and in operando 57 Fe-Mössbauer spectroscopy measurements are conducted to examine in detail the ongoing reaction mechanism of potassium Prussian blue (K-PB) within the narrow [1.6–0.005 V] voltage range, and so to determine whether this material truly undergoes a conversion reaction, as we proposed elsewhere. The generation of Fe 0 is confirmed by both techniques, finding that 40 to 58% of iron gets reduced to metallic iron at 5 mV. The elucidation of the mechanism by in situ 57 Fe-Mössbauer spectroscopy further reveals a sequential process for the reduction (lithiation) of the two different iron species initially present in Prussian blue. Both high-spin Fe 2+ –N first and low-spin Fe II –C next go through the unusual Fe 1+/I formal oxidation state during the reduction process, before forming surface Fe 0 nanoparticles (NPs) below 0.48 V. Upon charge, Fe 0 NPs preferentially oxidizes into Fe + –N. Interestingly, these surprising Fe + species play an important role in decreasing the overpotential during the charge (delithiation) process with respect to other conversion systems.

25 ENERGY STORAGE↗
DOE OSTI2025

Sequential Dosing Strategies for Controlling Selectivity and Plasma-Phase Contributions in Plasma Catalysis

Plasma-assisted catalysis has advanced in recent years, particularly for transforming stable reactants at atmospheric pressure and ambient temperature. However, achieving a deeper understanding of the many plasma and catalytic contributions remains a significant goal, as improving product yield and selectivity in plasma catalysis depends on proper catalyst selection, which is often challenging due to the complex interplay between plasma-phase and plasma-surface reactions. A sequential methodology has emerged as a means to decouple the catalyst activity from plasma-phase reactions. In this approach, nonthermal plasma is used in one step to activate and/or convert a gas phase or surface bound reactant, while in a second step, the catalyst directs product formation under steady-state or temperature-programmed conditions. This review examines studies using this technique for reactions involving N 2 , CO 2 , and SO 2 , offering insights into reaction mechanisms and catalyst behavior/selection for these transformations. These systematic studies provide a framework that can be applied to other plasma-assisted reactions. We also highlight remaining questions, propose directions for future studies, and discuss the potential of applying this methodology to other reaction systems.

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

Electronic Conductivity of Nanoporous Indium Oxide Derived from Sequential Infiltration Synthesis

Sequential infiltration synthesis (SIS) is a vapor phase synthetic method that enables the selective nucleation and growth of metal oxides within polymer volumes. The expanding palette of SIS materials and process designs enables tunability of the resulting material properties. We derive porous indium oxide thin films from the SIS of indium oxide using trimethyl indium and H 2 O 2 in polymethyl methacrylate films and observe the strong effect of SIS and post-deposition processing, which affords 7 orders of magnitude of tunability in electrical resistivity. While as-deposited hybrid nanocomposites show no measurable conductivity, high-temperature treatment in O 2 removes the polymer matrix and creates a porous nanocrystalline In 2 O 3 film with resistivities ranging from 10 3 to 10 5 Ω*cm, with lower resistivity correlated to larger grain sizes. Subsequent annealing in H 2 decreases the resistivity of films to less than 10 –2 Ω*cm. A clear correlation between increasing In 2 O 3 volume fraction, grain size, and carrier mobility is observed, which arises from increased percolation pathways, path length, and contact area in nanocrystalline In 2 O 3 films. Furthermore, this wide tunability demonstrates the importance of understanding growth mechanisms and processing conditions for functional materials development.

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

Pressure-Driven Sequential Lattice Collapse and Magnetic Collapse in Transition-Metal-Intercalated Compounds Fe x NbS 2

Volume collapse under high pressure is an intriguing phenomenon involving subtle interplay between lattice, spin, and charge. The two most important causes of volume collapse are lattice collapse (low-density to high-density) and magnetic collapse (high-spin to low-spin). Herein we report the pressure-driven sequential volume collapses in partially intercalated Fe x NbS 2 (x = 1/4, 1/3, 1/2, 2/3). Because of the distinct interlayer atomic occupancy, the low-iron-content samples exhibit both lattice and magnetic collapses under compression, whereas the high-iron-content samples exhibit only one magnetic collapse. Therefore, theoretical calculations indicate that the low-pressure volume collapses for x = 1/4 and x = 1/3 are lattice collapses, and the high-pressure volume collapses for all four samples are magnetic collapses. The magnetic collapse involving the high-spin to low-spin crossover of Fe2+ has also been verified by in situ X-ray emission measurements. Integrating two distinct volume collapses into one material provides a rare playground of lattice, spin, and charge.

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

Sequential Ammonia and Carbon Dioxide Adsorption on Pyrolyzed Biomass to Recover Waste Stream Nutrients

Untreated fecal waste in unsewered communities and reactive nitrogen (N) loading from wastewater and urine disposal are important environmental challenges. Through pyrolysis, untreated fecal waste can be converted into amine-rich carbon dioxide (CO 2 ) sorbents, the chemisorption of which tunes the surface chemistry toward ammonia (NH 3 ) uptake. We compared the N-loading potential within amine-rich pyrolyzed human solid waste through exposure to CO 2 followed by NH 3 with the N-loading potential on carboxyl-rich, pyrolyzed oxidized wood using sequential adsorption of isotopically labeled CO 2 and NH 3 . The total N content of pyrolyzed oxidized wood exposed once to NH3 was similar to native, pyrolyzed human solid waste (3.7% compared to 4.6%). However, sorption kinetics and spectroscopic evidence revealed distinct N forms between the two materials affecting subsequent CO 2 and NH 3 uptake. Tertiary amines comprised 70% of N in pyrolyzed waste, compared to only 53% in pyrolyzed oxidized wood. The high heat of adsorption of CO 2 on pyrolyzed human solid waste (50 kJ mol-1) at low concentrations (0.05 mmol CO 2 g -1 ) was indicative of CO 2 reactivity with tertiary amines, consistent with the formation of carbamic acid (Figure S1). Conversely, after exposure to NH 3 , pyrolyzed oxidized wood chemisorbed CO 2 at much higher concentrations (0.7 mmol CO 2 g-1), pointing to primary amines as the active functional moieties. Adsorption kinetics of pyrolyzed oxidized wood revealed continued, albeit diminishing NH 3 uptake with each consecutive CO 2 treatment, averaging 5.9 mmol NH 3 g -1 for the first NH 3 exposure event, and still 3.5 and 2.9 mmol NH 3 g -1 for the second and third. Penetration of 15 NH 3 and 13 CO 2 measured by NanoSIMS reached over 7 µm deep into both materials, explaining the large NH 3 capture. The significantly lower NH 3 adsorption compared to pyrolyzed oxidized wood may be a result of potassium (K) carbonate precipitation precluding a Lewis base interaction between NH 3 and chemisorbed CO 2 , suggested by a 2-fold increase in surface K concentrations after exposure of pyrolyzed human solid waste to CO 2 +NH 3 detected by XPS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Precipitation–Moisture Coupling Over Tropical Oceans: Sequential Roles of Shallow, Deep, and Mesoscale Convective Systems

We report Precipitation over tropical oceans rapidly increases when the environmental column saturation fraction (CSF) increases past a critical value of ~0.7. Past studies suggested that increased stratiform rainfall greatly contributes to the rapid rainfall enhancement. In this study, the sequential roles of non-deep convection, deep convection, and mesoscale convective system (MCS) in precipitation-moisture interactions are examined using 19 years of satellite observations. When CSF is below ~0.5, non-deep convection dominates total rainfall, and predominantly contributes to moistening of the environment. Between the CSF range of 0.5–0.7, transition to deep convective rainfall begins. Meanwhile, MCS contribution to total rain rapidly increases, and the environment is further moistened. MCS becomes the major rainfall type above the critical CSF value (~0.7), with the rapid increase of total rain mostly explained by the rapid increase in MCS rain area. Rainfall reduction at high CSF values is jointly contributed by MCS and non-deep convection.

58 GEOSCIENCES↗