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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ultrahigh performance LC/FT-MS non-targeted screening for biomass burning organic aerosol with MZmine2 and MFAssignR

In recent years, ultrahigh performance liquid chromatography Fourier transform mass spectrometry (LC/FT-MS) based non-targeted screening (NTS) methods have become increasingly popular for comprehensive analysis of complex organic mixtures. However, applying these methods for environmental complex mixture analysis is challenging due to the extreme complexity of natural samples and a lack of standard samples or surrogates for environmental complex mixtures. Furthermore, limited molecular markers in the databases and insufficient data processing software workflows make the application of these methods more challenging for environmental complex mixtures. In this work, we implement a new NTS data processing workflow to process data collected from ultrahigh performance liquid chromatography and Fourier transform Orbitrap Elite Mass Spectrometry (LC/FT-MS) by combining MZmine2 and MFAssignR, two opensource data processing tools and commercial Mesquite liquid smoke as a surrogate for biomass burning organic aerosol. MZmine2.53 data extraction followed MFAssignR molecular formula assignment offered noise free and highly accurate 1733 individual molecular formulas presented in liquid smoke with 4906 molecular species, including isomers. The results of this new approach were consistent with the results of direct infusion FT-MS analysis confirming its reliability. Over 90% of the molecular formulas presented in mesquite liquid smoke were matched with the molecular formulas of ambient biomass burning organic aerosol. This suggests the potential use of commercial liquid smoke as a surrogate for biomass burning organic aerosol research. Furthermore, the presented method significantly improves the identification of the molecular composition of biomass burning organic aerosol by successfully addressing some of the limitations related to the data analysis and giving a semi quantitative insight into the analysis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Nonrenormalization theorem for $\mathcal{N}$ = (4, 4) interface entropy

We derive a formula for the half-BPS interface entropy between any pair of $\mathcal{N}$ = (4, 4) theories on the same conformal manifold. This generalizes the diastasis formula derived in [1] for $\mathcal{N}$ = (2, 2) theories, which is restricted to the conformal submanifolds generated by either chiral or twisted chiral multiples of $\mathcal{N}$ = (2, 2) supersymmetry. To derive the $\mathcal{N}$ = (4, 4) formula, we use the fact that the conformal manifold of $\mathcal{N}$ = (4, 4) theories is symmetric and quaternionic-Kähler and that its isotropy group contains the SU(2) ⊗ SU(2) external automorphism of the $\mathcal{N}$ = (4, 4) superconformal algebra. As an application of the formula, we prove a supersymmetric non-renormalization theorem, which explains the observation in [2] that the interface entropy for half-BPS Janus solutions in type IIB supergravity on AdS 3 × S 3 × T 4 coincides with the corresponding quantity in their free conformal field limits.

AdS-CFT correspondence↗
DOE OSTI2025

All loop scattering for all multiplicity

We study the recently introduced curve integral formalism that defines a new family of formulas for the scattering amplitudes of the colored scalar trϕ 3 theory. We find that the curve integral manifests a very surprising fact about these amplitudes: the dependence on the number of particles, n, and the loop order, L, is effectively decoupled in these formulas. We derive the curve integrals at tree-level for all n. We then show that, for higher loop-order, it suffices to study the curve integrals for L-loop tadpole-like amplitudes, which have just one particle per color trace-factor. By combining these tadpole-like formulas with the tree-level results, we find formulas for the all n amplitudes at L loops. We illustrate this result by giving explicit curve integrals for all the amplitudes in the theory, including the non-planar amplitudes, through to two loops, for all n.

1/N Expansion↗
DOE OSTI2024

On the computation of moments in the Super-Transition-Arrays model for radiative opacity calculations

In the Super-Transition-Array statistical method for the computation of radiative opacity of hot dense matter, the moments of the absorption or emission features involve partition functions with reduced degeneracies, occurring through the calculation of averages of products of subshell populations. Here, in the present work, we discuss several aspects of the computation of such peculiar partition functions, insisting on the precautions that must be taken in order to avoid numerical difficulties. In a previous work, we derived a formula for supershell partition functions, which takes the form of a functional of the distribution of energies within the supershell and allows for fast and accurate computations, truncating the number of terms in the expansion. The latter involves coefficients for which we obtained a recursion relation and an explicit formula. We show that such an expansion can be combined with the recurrence relation for shifted partition functions. We also propose, neglecting the effect of fine structure as a first step, a positive-definite formula for the Super-Transition-Array moments of any order, providing an insight into the asymmetry and sharpness of the latter. The corresponding formulas are free of alternating sums. Several ways to speed up the calculations are also presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

PyKrev: A Python Library for the Analysis of Complex Mixture FT-MS Data

In this study, we present PyKrev, a Python library for the analysis of complex mixture Fourier transform mass spectrometry (FT-MS) data. PyKrev is a comprehensive suite of tools for analysis and visualization of FT-MS data after formula assignment has been performed. These comprise formula manipulation and calculation of chemical properties, intersection analysis between multiple lists of formulas, calculation of chemical diversity, assignment of compound classes to formulas, multivariate analysis, and a variety of visualization tools producing van Krevelen diagrams, class histograms, PCA score, and loading plots, biplots, scree plots, and UpSet plots. The library is showcased through analysis of hot water green tea extracts and Scotch whisky FT-ion cyclotron resonance-MS data sets. PyKrev addresses the lack of a single, cohesive toolset for researchers to perform FT-MS analysis in the Python programming environment encompassing the most recent data analysis techniques used in the field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Eroding Permafrost Coastlines Release Biodegradable Dissolved Organic Carbon to the Arctic Ocean

Coastal erosion mobilizes large quantities of organic matter (OM) to the Arctic Ocean where it may fuel greenhouse gas emissions and marine production. While the biodegradability of permafrost-derived dissolved organic carbon (DOC) has been extensively studied in inland soils and freshwaters, few studies have examined dissolved OM (DOM) leached from eroding coastal permafrost in seawater. To address this knowledge gap, we sampled three horizons from bluff exposures near Drew Point, Alaska: seasonally thawed active layer soils, permafrost containing Holocene terrestrial and/or lacustrine OM, and permafrost containing late-Pleistocene marine-derived OM. Samples were leached in seawater to compare DOC yields, DOM composition (chromophoric DOM, Fourier transform ion cyclotron resonance mass spectrometry), and biodegradable DOC (BDOC). Holocene terrestrial permafrost leached the most DOC compared to active layer soils and Pleistocene marine permafrost. However, DOC from Pleistocene marine permafrost was the most biodegradable (33 ± 6% over 90 days), followed by DOC from active layer soils (23 ± 5%) and Holocene terrestrial permafrost (14 ± 3%). Permafrost leachates contained relatively more aliphatic and peptide-like formulae, whereas active layer leachates contained relatively more aromatic formulae. BDOC was positively correlated with nitrogen-containing and aliphatic formulae, and negatively correlated with polyphenolic and condensed aromatic formulae. Using estimates of eroding OM, we scale our results to estimate DOC and BDOC inputs to the Alaska Beaufort Sea. While DOC inputs from coastal erosion are relatively small compared to rivers, our results suggest that erosion may be an important source of BDOC to the Beaufort Sea when river inputs are low.

Bristol, Emily M.↗
DOE OSTI2023

Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm

A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions, i.e., the free energy, internal energy, and entropy. The theory is diagrammatically size-consistent at any order, as ensured by the linked-diagram theorem proved in this study, and, thus, applicable to molecular gases and solids on an equal footing. It is also a basis-set-free formalism, just like its underlying Bose–Einstein theory, capable of summing anharmonic effects over an infinite number of states analytically. It is formulated by the Rayleigh–Schrödinger-style recursions, generating sum-over-states formulas for the perturbation series, which unambiguously converges at the finite-temperature vibrational full-configuration-interaction limits. Two strategies are introduced to reduce these sum-over-states formulas into compact sum-over-modes analytical formulas. One is a purely algebraic method that factorizes each many-mode thermal average into a product of one-mode thermal averages, which are then evaluated by the thermal Born–Huang rules. Canonical forms of these rules are proposed, dramatically expediting the reduction process. The other is finite-temperature normal-ordered second quantization, which is fully developed in this study, including a proof of thermal Wick’s theorem and the derivation of a normal-ordered vibrational Hamiltonian at finite temperature. The latter naturally defines a finite-temperature extension of size-extensive vibrational self-consistent field theory. These reduced formulas can be represented graphically as Feynman diagrams with resolvent lines, which include anomalous and renormalization diagrams. Two order-by-order and one general-order algorithms of computing these perturbation corrections are implemented and applied up to the eighth order. The results show no signs of Kohn–Luttinger-type nonconvergence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

An extended variational method for the resistive wall mode in toroidal plasma confinement devices

The external-kink stability of a toroidal plasma surrounded by a rigid resistive wall is investigated. The well-known analysis of Haney and Freidberg is rigorously extended to allow for a wall that is sufficiently thick that the thin-shell approximation does not necessarily hold. A generalized Haney–Freidberg formula for the growth-rate of the resistive wall mode is obtained. Thick-wall effects do not change the marginal stability point of the mode but introduce an interesting asymmetry between growing and decaying modes. Growing modes have growth-rates that exceed those predicted by the original Haney–Freidberg formula. On the other hand, decaying modes have decay-rates that are less than those predicted by the original formula. The well-known Hu–Betti formula for the rotational stabilization of the resistive wall mode is also generalized to take thick-wall effects into account. Increasing wall thickness facilitates the rotational stabilization of the mode, because it decreases the critical toroidal electromagnetic torque that the wall must exert on the plasma. On the other hand, the real frequency of the mode at the marginal stability point increases with increasing wall thickness.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Revisiting separation: Algorithms and complexity

Abstract Linear temporal logic (LTL) with Since and Until modalities is expressively equivalent, over the class of complete linear orders, to a fragment of first-order logic known as FOMLO (first-order monadic logic of order). It turns out that LTL, under some basic assumptions, is expressively complete if and only if it has the property, called separation, that every formula is equivalent to a Boolean combination of formulas that each refer only to the past, present or future. Herein we present simple algorithms and their implementations to perform separation of the LTL with Since and Until, over discrete and complete linear orders, and translation from FOMLO formulas into equivalent temporal logic formulas. We additionally show that the separation of a certain fragment of LTL results in at most a double exponential size growth.

Oliveira, Daniel↗
DOE OSTI2020

Including contributions from entanglement islands to the reflected entropy

Recent work has demonstrated the need to include contributions from entanglement islands when computing the entanglement entropy in quantum field theory states coupled to regions of semiclassical gravity. We propose a new formula for the reflected entropy that includes additional contributions from such islands. We derive this formula from the gravitational path integral by finding additional saddles that include generalized replica wormholes. We also demonstrate that our covariant formula satisfies all the inequalities required of the reflected entropy. We use this formula in various examples that demonstrate its relevance in illustrating the structure of multipartite entanglement that are invisible to the entropies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Thermal Overloading Risk Mitigation With a Semi-Analytical Probabilistic Model on Branch Current

A semi-analytical formulation is presented in this paper for the probability computation of branch current in multiphase systems. The developed formula is derived based on the linear power flow model in rectangular coordinates. The system uncertainty injections can be renewable energy resources or loads and are modeled using a Gaussian mixture model (GMM). The developed formula can be used to compute the line current violation probability as well as integrate into optimal power flow problem as chance-constraint relaxation. Here, the proposed formula is first compared with the Matlab embedded numerical integration function to show its performance. Besides, the semi-analytical formula is validated and compared with the Monte Carlo simulation method using the IEEE 123-bus system, EPRI Ckt5, and Ckt7 systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Troubles with global monopoles in quantum gravity

A theory with a global [Formula: see text] symmetry broken at a scale [Formula: see text] admits topological configurations: global monopoles realized by Goldstone fields winding around the core of false vacuum. One may expect them to behave as heavy, big composite objects, difficult to make and therefore mostly harmless. However, after gravity is turned on, as long as Equivalence Principle holds, one finds that global monopoles have a negative mass, [Formula: see text], where [Formula: see text] is the field theory coupling. This could catalyze an instability in the space of a global monopole, by the production of additional global monopole–antimonopole pairs along with normal particles, leading to energy production ab nihilo, if the pair energy is dominated by their negative rest masses. In a theory with unbroken local Poincaré symmetry, this could lead to a divergent ‘decay rate’ of the global monopole configurations.

Astronomy & Astrophysics↗
DOE OSTI2020

SD-pair shell model: Vibrational and rotational limits in the interacting boson–fermion model for like-nucleon system

Typical features of the Bose–Fermi symmetries associated with [Formula: see text] and [Formula: see text] limits in the interacting boson model are described in the SD-pair shell model (SDPSM) framework for like-nucleon system. It is found that the limiting spectra associated with [Formula: see text] (vibrational) and [Formula: see text] (rotational) in the interacting boson–fermion model can be well reproduced in the SDPSM framework. It is shown that coupling of collective degree of freedom with the single-particle degree of freedom in the pairing interaction almost has no effect on the spectrum of odd-A system comparing to the adjacent even–even system, while the coupling of the collective degree of freedom with the single-particle degree of freedom in the quadrupole–quadrupole interaction results in the level splitting of several excited levels.

Physics↗
DOE OSTI2024

Temperature Distribution Within an Ignition Kernel Initiated by a Laser-Induced Plasma

The sizes of, and temperature distributions within, ignition kernels initiated by a Q-switched neodymium-doped yttrium aluminum garnet laser-induced plasma in an unconfined lean premixed hydrogen-air upward jet flow are investigated. The experiments involved a range of jet velocities and a range of deposited laser energies at a fixed height above the exit along the axis of a burner. The growth of, and the temperature distributions within, the ignition kernels, as affected by the size and the energy distribution of the laser-induced plasma, are monitored with an infrared camera. The initial ignition kernels’ areas are larger with higher laser pulse energies and remain unchanged up to [Formula: see text] and then increase by factors of up to 3 at [Formula: see text]. The change in the kernel area caused by the jet velocities is less than 1.5%. An increase of the bulk velocity by 190% decreases the ignition kernel temperature by 6%. This reduction in the ignition kernel temperatures is because of an increase in energy losses by a factor of 2 and decreases in heat releases by 2% at [Formula: see text] and by 11% at [Formula: see text]. The present contributions are: measurements of and insights into temperature distributions and kernel development rates during the laser-induced plasma ignition process at different deposited energies and flow velocities.

Engineering↗
DOE OSTI2023

Riverine organic matter functional diversity increases with catchment size

A large amount of dissolved organic matter (DOM) is transported to the ocean from terrestrial inputs each year (~0.95 Pg C per year) and undergoes a series of abiotic and biotic reactions, causing a significant release of CO 2 . Combined, these reactions result in variable DOM characteristics (e.g., nominal oxidation state of carbon, double-bond equivalents, chemodiversity) which have demonstrated impacts on biogeochemistry and ecosystem function. Despite this importance, however, comparatively few studies focus on the drivers for DOM chemodiversity along a riverine continuum. Here, we characterized DOM within samples collected from a stream network in the Yakima River Basin using ultrahigh-resolution mass spectrometry (i.e., FTICR-MS). To link DOM chemistry to potential function, we identified putative biochemical transformations within each sample. We also used various molecular characteristics (e.g., thermodynamic favorability, degradability) to calculate a series of functional diversity metrics. We observed that the diversity of biochemical transformations increased with increasing upstream catchment area and landcover. This increase was also connected to expanding functional diversity of the molecular formula. This pattern suggests that as molecular formulas become more diverse in thermodynamics or degradability, there is increased opportunity for biochemical transformations, potentially creating a self-reinforcing cycle where transformations in turn increase diversity and diversity increase transformations. We also observed that these patterns are, in part, connected to landcover whereby the occurrence of many landcover types (e.g., agriculture, urban, forest, shrub) could expand DOM functional diversity. For example, we observed that a novel functional diversity metric measuring similarity to common freshwater molecular formulas (i.e., carboxyl-rich alicyclic molecules) was significantly related to urban coverage. These results show that DOM diversity does not decrease along stream networks, as predicted by a common conceptual model known as the River Continuum Concept, but rather are influenced by the thermodynamic and degradation potential of molecular formula within the DOM, as well as landcover patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Applying the core-satellite species concept: Characteristics of rare and common riverine dissolved organic matter

Introduction: Dissolved organic matter (DOM) composition varies over space and time, with a multitude of factors driving the presence or absence of each compound found in the complex DOM mixture. Compounds ubiquitously present across a wide range of river systems (hereafter termed core compounds) may differ in chemical composition and reactivity from compounds present in only a few settings (hereafter termed satellite compounds). Here, we investigated the spatial patterns in DOM molecular formulae presence (occupancy) in surface water and sediments across 97 river corridors at a continental scale using the “Worldwide Hydrobiogeochemical Observation Network for Dynamic River Systems—WHONDRS” research consortium. Methods: We used a novel data-driven approach to identify core and satellite compounds and compared their molecular properties identified with Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Results: In this work, we found that core compounds clustered around intermediate hydrogen/carbon and oxygen/carbon ratios across both sediment and surface water samples, whereas the satellite compounds varied widely in their elemental composition. Within surface water samples, core compounds were dominated by lignin-like formulae, whereas protein-like formulae dominated the core pool in sediment samples. In contrast, satellite molecular formulae were more evenly distributed between compound classes in both sediment and water molecules. Core compounds found in both sediment and water exhibited lower molecular mass, lower oxidation state, and a higher degree of aromaticity, and were inferred to be more persistent than global satellite compounds. Higher putative biochemical transformations were found in core than satellite compounds, suggesting that the core pool was more processed. Discussion: The observed differences in chemical properties of core and satellite compounds point to potential differences in their sources and contribution to DOM processing in river corridors. Overall, our work points to the potential of data-driven approaches separating rare and common compounds to reduce some of the complexity inherent in studying riverine DOM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Trebiskyite, the First Titanium-Decavanadate Mineral

Abstract Trebiskyite, Na3Mg2[TiV9O28]·22H2O, from the Pickett Corral mine, Bull Canyon, Montrose County, Colorado, USA, is the first mineral containing essential Ti as a component of a decavanadate polyanion. Crystals are thin prisms or needles up to ∼0.3 mm in length, occurring as individuals and in divergent sprays. Trebiskyite crystals are translucent yellow with vitreous luster and pale-yellow streak and are non-fluorescent under both longwave and shortwave ultraviolet illumination. The crystals exhibit elongation on [001] and are modified by several 0kl prism forms, possibly corresponding to {010}, {011}, and {012}. The Mohs hardness is ca. 2 based on scratch tests. Crystals have brittle tenacity with irregular fracture. No apparent cleavage, nor twinning, was evident, and the mineral is readily soluble in H2O. The density measured by flotation in methylene iodide-toluene mixture is 2.38(2) g/cm3. The calculated density is 2.352 g/cm3 for the empirical formula and 2.343 g/cm3 for the ideal formula. Electron microprobe analyses provided the empirical formula Na3.39Mg1.87V8.75Ti1.25O50H44.00, based on Ti + V = 10 apfu, O = 50 apfu, with the Na content having been determined from the refined crystal structure. Trebiskyite is monoclinic, space group P21/c, a = 9.478(4), b = 21.426(11), c = 11.267(5) Å, β = 114.572(7)°, V = 2080.8(13) Å3, Z = 2. The structure was refined from 6642 reflections to a final R1 = 0.0517 for reflections I > 2σ(I). The structural unit of trebiskyite, (TiV9O28)7−, is built from a Ti-substituted decavanadate polyanion, (V10O28)6−, found in other members of the pascoite family. Chemically, trebiskyite is closely related to lasalite, Na2Mg2[V10O28]·20H2O, and huemulite, Na4Mg[V10O28]·24H2O; however, trebiskyite contains a novel structural arrangement that is unique among the decavanadate minerals. The interstitial complex in trebiskyite has the ideal formula {[Na3Mg2(H2O)19](H2O)3} and consists of chains of distorted octahedrally coordinated Na+ and regular Mg[O(H2O)5] octahedra. The observed low incident bond valence to the V1 site (4.45 vu) and marked deviation in vanadyl and V–Oeq bond lengths indicate that this site is host to the essential Ti4+ identified during chemical analyses.

Mineralogy↗
DOE OSTI2021

Photometric and Kinematic Study of the Open Clusters SAI 44 and SAI 45

We carry out a detailed photometric and kinematic study of the poorly studied sparse open clusters SAI 44 and SAI 45 using ground-based BVR {sub c} I {sub c} data supplemented by archival data from Gaia eDR3 and Pan-STARRS. The stellar memberships are determined using a statistical method based on Gaia eDR3 kinematic data, and we found 204 members in SAI 44 while only 74 members are identified in SAI 45. The average distances to SAI 44 and SAI 45 are calculated to be 3670 ± 184 and 1668 ± 47 pc. The logarithmic age of the clusters are determined to be 8.82 ± 0.10 and 9.07 ± 0.10 yr for SAI 44 and SAI 45, respectively. The color–magnitude diagram of SAI 45 hosts an extended main-sequence turnoff (eMSTO). The apparent age spread is found to be similar to the apparent age spread predicted on the basis of the age spread and cluster age relation predicted by rotation models. This indicates that eMSTO is a stellar evolution rather than star formation phenomenon in SAI 45. We conclude that eMSTO in SAI 45 is mainly caused by the different rotation rates of stars as the SYCLIST synthetic population with different rotation rates was able to reproduce the observed eMSTO, and stars in the red part of the eMSTO were preferentially concentrated in the inner region, which again hints at different rotations being the reason for the extension in the upper MS. This finding supports the theory attributing the origin of eMSTO to the different rotations of eMSTO stars. The mass function slopes are obtained as -2.24 ± 0.66 and -2.58 ± 3.20 in the mass rages 2.426–0.990 M{sub ⊙} and 2.167–1.202 M{sub ⊙} for SAI 44 and SAI 45, respectively. SAI 44 exhibits the signature of mass segregation while we found weak evidence of mass segregation in SAI 45 possibly due to tidal stripping. The dynamical relaxation times of these clusters indicate that both clusters are in a dynamically relaxed state. Using the AD-diagram method, the apex coordinates are found to be ([[Formula]], -[[Formula]]) for SAI 44 and (-[[Formula]], -[[Formula]]) for SAI 45. The average space velocity components of the clusters SAI 44 and SAI 45 are calculated in units of km s{sup -1} as (-15.14 ± 3.90, -19.43 ± 4.41, -20.85 ± 4.57) and (28.13 ± 5.30, -9.78 ± 3.13, -19.59 ± 4.43), respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗