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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ab Initio Unimolecular Reaction Kinetics of CH 2 C(＝)OCH 3 and CH 3 C(＝O)OCH 2 Radicals

The unimolecular dissociation and isomerization kinetics of the methyl ester combustion intermediates methoxycarbonylmethyl (CH 2 C(＝O)OCH 3 ) and acetyloxylmethyl (CH 3 C(＝O)OCH 2 ) are theoretically investigated using high-level ab initio methods and the Rice–Ramsperger–Kassel–Marcus (RRKM)/master equation (ME) theory. Potential energy surfaces (PESs) are obtained using coupled cluster singles and doubles with perturbative triples correction (CCSD(T)), multireference singles and doubles configuration interaction (MRSDCI) with the Davidson–Silver (DS) correction, and multireference averaged coupled pair functional (MRACPF2) theory. The transition states exhibit high T1 diagnostics in coupled cluster calculations, suggesting the need for a multireference correlated wave function treatment. MRSDCI+DS and MRACPF2 capture their multiconfigurational character well, yielding lower barrier heights than CCSD(T) for these reactions. Additionally, the rate coefficients are computed using the RRKM/ME theory over a 500–2500 K temperature range and at a pressure range of 0.01 atm to the high-pressure limit. The temperature- and pressure-dependent rate coefficients are given in modified Arrhenius expressions. The β-scission of CH 2 C(＝O)OCH 3 is predicted to have a much higher barrier than the corresponding isomerization reaction and the β-scission of CH 3 C(＝O)OCH 2 . Consequently, the rate coefficients for β-scission of CH 2 C(＝O)OCH 3 are the smallest among the three reactions and the isomerization followed by decomposition to CH 3 C(＝O) and HCHO is the dominant reaction pathway for CH 2 C(＝O)OCH 3 . Furthermore, both radicals CH 2 C(＝O)OCH 3 and CH 3 C(＝O)OCH 2 are predicted to mainly decompose to CH 3 C(＝O) + HCHO rather than to the bimolecular product CH 2 C(＝O) + CH 3 O. A newly developed MA combustion mechanism, using our theoretical rate coefficients for the MA-related reactions, predicts combustion properties in good agreement with available experimental data.

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

Emulating Quantum Entangled Biphoton Spectroscopy Using Classical Light Pulses

We show that for a class of quantum light spectroscopy (QLS) experiments using n = 0, 1, 2, ··· classical light pulses and an entangled photon pair (a biphoton state) where one photon acts as a reference without interacting with the matter sample, identical signals can be obtained by replacing the biphotons with classical-like coherent states of light, where these are defined explicitly in terms of the parameters of the biphoton states. An input-output formulation of quantum nonlinear spectroscopy is used to prove this equivalence. We demonstrate the equivalence numerically by comparing a classical pump–quantum probe experiment with the corresponding classical pump–classical probe experiment. This analysis shows that understanding the equivalence between entangled biphoton probes and carefully designed classical-like coherent state probes leads to quantum-inspired classical experiments that yield equivalent signals and provides insights for the future design of QLS experiments that could provide a true quantum advantage.

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

Hybrid-Supported Bilayers Formed with Mixed-Charge Surfactants on C 18 -Functionalized Silica Surfaces

Mixtures of cationic-anionic surfactants have been demonstrated to spontaneously form ordered monolayers at hydrophobic-hydrophilic boundaries including air-water and oil-water interfaces. Here, confocal Raman microscopy is used to investigate the structure of hybrid-supported surfactant bilayers (HSSBs) formed by deposition of a distal leaflet of mixed cationic-anionic surfactants onto a proximal leaflet of n-alkane (C 18 ) chains on the interior surfaces of chromatographic silica particles. The surface coverage of the two surfactants in a hybrid bilayer was determined from carbon analysis and the relative Raman scattering of their respective head-groups. Within the measurement uncertainty, the stoichiometric ratio of the two surfactants is one-to-one, equivalent to mixed-charge-surfactant monolayers at air-water and oil-water interfaces and consistent with the role of the head-group electrostatic interactions in their formation. When self-assembled on the hydrophobic surface, pairs of oppositely-charged n-alkyl-chain surfactants resemble a phospholipid (phosphati¬dylcholine) molecule, with its zwitterionic head group and two hydrophobic acyl-chain tails. Indeed, the structure of these hybrid-supported surfactant bilayers on C 18 -modified silica surfaces is similar to that of hybrid-supported lipid bilayers (HSLBs) on the same supports, but with denser and more-ordered n-alkyl chains. Hybrid-supported surfactant bilayers exhibit a melting phase transition (gel to liquid-crystalline phase) with structural and energetic characteristics similar to hybrid-supported bilayers prepared from a zwitterionic phospholipid of the same alkyl chain length. These mixed-charge surfactants on n-alkane modified silica are stable in water over time (months), results that suggest the potential use of these hybrid bilayers for generating supported lipid bilayer-like surfaces or for separation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Local structure and distortions of mixed methane-carbon dioxide hydrates

A vast source of methane is found in gas hydrate deposits, which form naturally dispersed throughout ocean sediments and arctic permafrost. Methane may be obtained from hydrates by exchange with hydrocarbon byproduct carbon dioxide. It is imperative for the development of safe methane extraction and carbon dioxide sequestration to understand how methane and carbon dioxide co-occupy the same hydrate structure. Pair distribution functions (PDFs) provide atomic-scale structural insight into intermolecular interactions in methane and carbon dioxide hydrates. We present experimental neutron PDFs of methane, carbon dioxide and mixed methane-carbon dioxide hydrates at 10 K analyzed with complementing classical molecular dynamics simulations and Reverse Monte Carlo fitting. Mixed hydrate, which forms during the exchange process, is more locally disordered than methane or carbon dioxide hydrates. The behavior of mixed gas species cannot be interpolated from properties of pure compounds, and PDF measurements provide important understanding of how the guest composition impacts overall order in the hydrate structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Enhancing selectivity of cation exchange with anion receptors

Here, we introduce a new supramolecular strategy where an anion receptor modifies the selectivity ligands for cations. This is demonstrated by combining the classic anion receptor calix[4]pyrrole (C4P) and a phenolic ligand, which leads to remarkable enhancement in selectivity for Cs + over Na + . Crystal structures and molecular simulations confirmed the persistent formation of ion-pair C4P–Cs + –phenolate complexes, while the smaller Na + ion cannot efficiently interact.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Facilitating guest transport in clathrate hydrates by tuning guest-host interactions

The understanding and eventual control of guest molecule transport in gas hydrates is of central importance for the efficient synthesis and processing of these materials for applications in the storage, separation, and sequestration of gases and natural gas production. Previously, some links have been established between dynamics of the host water molecules and guest-host hydrogen bonding interactions, but direct observation of transport in the form of cage-to-cage guest diffusion is still lacking. Recent calculations have suggested that pairs of different guest molecules in neighboring cages can affect guest-host hydrogen bonding and, therefore, defect injection and water lattice motions. We have chosen two sets of hydrate guest pairs, tetrahydrofuran (THF)-CO{sub 2} and isobutane-CO{sub 2}, that are predicted to enhance or to diminish guest–host hydrogen bonding interactions as compared to those in pure CO{sub 2} hydrate and we have studied guest dynamics in each using {sup 13}C nuclear magnetic resonance (NMR) methods. In addition, we have obtained the crystal structure of the THF-CO{sub 2} sII hydrate using the combined single crystal X-ray diffraction and {sup 13}C NMR powder pattern data and have performed molecular dynamics-simulation of the CO{sub 2} dynamics. The NMR powder line shape studies confirm the enhanced and delayed dynamics for the THF and isobutane containing hydrates, respectively, as compared to those in the CO{sub 2} hydrate. In addition, from line shape studies and 2D exchange spectroscopy NMR, we observe cage-to-cage exchange of CO{sub 2} molecules in the THF-CO{sub 2} hydrate, but not in the other hydrates studied. We conclude that the relatively rapid intercage guest dynamics are the result of synergistic guest A–host water–guest B interactions, thus allowing tuning of the guest transport properties in the hydrates by choice of the appropriate guest molecules. Our experimental value for inter-cage hopping is slower by a factor of 10{sup 6} than a published calculated value.

2-METHYLPROPANE↗
DOE OSTI2015

The possibility of superconductivity in twisted bilayer graphene

We discuss the possibility of superconductivity in Twisted Bilayer Graphene (TBG). In this study we use TBG model with commensurate rotation θ=1.16° in which the van-Hove singularities (VHS) arise at 6 meV from the Fermi level. We use BCS standard formula that include Density of States (DOS) to calculate the critical temperature (T{sub C}). Based on our calculation we predict that superconductivity will not arise in Pristine TBG because pairing potential has infinity value. In this situation, Dirac Fermions do not interact with each other since they do not form the bound states. Superconductvity may arise when the Fermi level is shifted towards the VHS. Based on this calculation, we predict that T{sub C} has value between 0.04 K and 0.12 K. The low value of T{sub C} is due to highly energetic of in plane phonon vibration which reduce the effective electron-phonon coupling. We conclude that doped TBG is candidate for Dirac Fermion superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

From predicting to learning dissipation from pair correlations of active liquids

Active systems, which are driven out of equilibrium by local non-conservative forces, can adopt unique behaviors and configurations. Towards designing such materials, an important challenge is to precisely connect the static structure of active systems to the dissipation of energy induced by the local driving. Here, we use tools from liquid-state theories and machine learning to take on these challenges. We first demonstrate analytically for an isotropic active matter system that dissipation and pair correlations are closely related when driving forces behave like an active temperature. We then extend a nonequilibrium mean-field framework for predicting these pair correlations which, unlike most existing approaches, is applicable even for strongly interacting particles and far from equilibrium, to predict dissipation in these systems. Based on this theory, we reveal analytically a robust relation between dissipation and structure which holds even as the system approaches a nonequilibrium phase transition. Finally, we construct a neural network which maps static configurations of particles to their dissipation rate without any prior knowledge of the underlying dynamics. Furthermore, our results open novel perspectives on the interplay between dissipation and organization out-of-equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

PATCHY BLAZAR HEATING: DIVERSIFYING THE THERMAL HISTORY OF THE INTERGALACTIC MEDIUM

TeV-blazars potentially heat the intergalactic medium (IGM) as their gamma rays interact with photons of the extragalactic background light to produce electron–positron pairs, which lose their kinetic energy to the surrounding medium through plasma instabilities. This results in a heating mechanism that is only weakly sensitive to the local density, and therefore approximately spatially uniform, naturally producing an inverted temperature–density relation in underdense regions. In this paper we go beyond the approximation of uniform heating and quantify the heating rate fluctuations due to the clustered distribution of blazars and how this impacts the thermal history of the IGM. We analytically compute a filtering function that relates the heating rate fluctuations to the underlying dark matter density field. We implement it in the cosmological code GADGET-3 and perform large-scale simulations to determine the impact of inhomogeneous heating. We show that because of blazar clustering, blazar heating is inhomogeneous for z ≳ 2. At high redshift, the temperature–density relation shows an important scatter and presents a low temperature envelope of unheated regions, in particular at low densities and within voids. However, the median temperature of the IGM is close to that in the uniform case, albeit slightly lower at low redshift. We find that blazar heating is more complex than initially assumed and that the temperature–density relation is not unique. Our analytic model for the heating rate fluctuations couples well with large-scale simulations and provides a cost-effective alternative to subgrid models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Assessing plant community composition fails to capture impacts of white-tailed deer on native and invasive plant species

Excessive herbivory can have transformative effects on forest understory vegetation, converting diverse communities into depauperate ones, often with increased abundance of non-native plants. White-tailed deer are a problematic herbivore throughout much of eastern North America and alter forest understory community structure. Reducing (by culling) or eliminating (by fencing) deer herbivory is expected to return understory vegetation to a previously diverse condition. We examined this assumption from 1992 to 2006 at Fermilab (Batavia, IL) where a cull reduced white-tailed deer ( Odocoileus virginianus ) abundance in 1998/1999 by 90 % from 24.6 to 2.5/km 2 , and at West Point, NY, where we assessed interactive effects of deer, earthworms, and invasive plants using 30 × 30 m paired fenced and open plots in 12 different forests from 2009 to 2012. We recorded not only plant community responses (species presence and cover) within 1 m 2 quadrats, but also responses of select individual species (growth, reproduction). At Fermilab, introduced Alliaria petiolata abundance initially increased as deer density increased, but then declined after deer reduction. The understory community responded to the deer cull by increased cover, species richness and height, and community composition changed but was dominated by early successional native forbs. At West Point plant community composition was affected by introduced earthworm density but not deer exclusion. Native plant cover increased and non-native plant cover decreased in fenced plots, thus keeping overall plant cover similar. At both sites native forb cover increased in response to deer reduction, but the anticipated response of understory vegetation failed to materialize at the community level. Deer-favoured forbs ( Eurybia divaricata, Maianthemum racemosum, Polygonatum pubescens and Trillium recurvatum ) grew taller and flowering probability increased in the absence of deer. Plant community monitoring fails to capture initial and subtle effects of reduced or even cessation of deer browse on browse sensitive species. As a result, measuring responses of individual plants (growth, flowering and reproductive success) provides a more sensitive and powerful assessment of forest understory responses to deer management.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Unraveling emission line galaxy conformity at z ∼ 1 with DESI early data

Emission line galaxies (ELGs) are now the preeminent tracers of large-scale structure at z > 0.8 due to their high density and strong emission lines, which enable accurate redshift measurements. However, relatively little is known about ELG evolution and the ELG–halo connection, exposing us to potential modelling systematics in cosmology inference using these sources. In this paper, we use a variety of observations and simulated galaxy models to propose a physical picture of ELGs and improve ELG–halo connection modelling in a halo occupation distribution framework. We investigate Dark Energy Spectroscopic Instrument (DESI)-selected ELGs in COSMOS data, and infer that ELGs are rapidly star-forming galaxies with a large fraction exhibiting disturbed morphology, implying that many of them are likely to be merger-driven starbursts. We further postulate that the tidal interactions from mergers lead to correlated star formation in central–satellite ELG pairs, a phenomenon dubbed ‘conformity’. We argue for the need to include conformity in the ELG–halo connection using galaxy models such as IllustrisTNG, and by combining observations such as the DESI ELG autocorrelation, ELG cross-correlation with luminous red galaxies, and ELG–cluster cross-correlation. We also explore the origin of conformity using the UniverseMachine model and elucidate the difference between conformity and the well-known galaxy assembly bias effect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurement of directional muon beams generated at the Berkeley Lab Laser Accelerator

We present the detection of directional muon beams produced using a PW laser facility at the Lawrence Berkeley National Laboratory. The muon source is a multi-GeV electron beam generated in a laser-plasma accelerator interacting with a high- converter target. The GeV photons resulting from the interaction are converted into a high-flux, directional muon beam via pair production. By employing scintillators to capture delayed events, we were able to identify the produced muons and characterize the source. Using theoretical knowledge of the muon production process combined with simulations that are in excellent agreement with the experiments, we demonstrate that laser-plasma accelerators have the capability of generating electron beams with characteristics suitable to produce GeV-scale muons that offer unique advantages with respect to the cosmic background. Laser-plasma-accelerator-based muon sources can therefore enhance muon imaging applications thanks to their compactness, directionality, and high yields, which reduce the exposure time by orders of magnitude compared to cosmic ray muons. Using the eant4-based simulation code we developed to gain insight into the experimental results, we can design future experiments and applications based on LPA-generated muons.

Terzani, Davide↗
DOE OSTI2024

Quantum Hall effect in a Weyl-Hubbard model: Interplay between topology and correlation

The interplay between topology and electronic correlations offer a rich avenue for discovering emergent quantum phenomena in condensed matter systems. Here, in this work, starting from the Weyl-Hubbard model, we investigate the quantum Hall effect to explore the consequence of onsite Hubbard repulsion on nontrivial Weyl band topology in the presence of an external magnetic field. Within the Gutzwiller projected wavefunction method, we find the system to undergo multiple topological phase transitions by tuning on-site Coulomb interaction, including two distinct Weyl phases with different numbers of Weyl node pairs and a trivial narrow band insulator. Crucially, these two Weyl phases may be identified by the sign of their chiral Landau levels. The possible experimental signature of these topological phases and correlation effects is provided by the magnetic-field dependent quantum Hall conductivity within the Kubo response theory.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic field induced hair structure in the charmonium gluon dissociation

We study the electromagnetic field effect on charmonium gluon dissociation in quark-gluon plasma. With the effective Hamiltonian derived from QCD multipole expansion under an external electromagnetic field, we first solve the two-body Schrödinger equation for a pair of charm quarks with mean field potentials for color and electromagnetic interactions and obtain the charmonium binding energies and wave functions, and then calculate the gluon dissociation cross section and decay width by taking the color electric and magnetic dipole interactions as perturbations above the mean field and employing Fermi’s golden rule. Considering the charmonium deformation in a magnetic field, the discrete Landau energy levels make the dissociation cross section grow hair, and the electric dipole channel is significantly changed, especially for the P -wave states χ c 0 and χ c ± . From our numerical calculation, the magnetic field strength e B = 5 m π 2 already changes the gluon dissociation strongly, which may indicate measurable effects in high-energy nuclear collisions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Cosmic stability of dark matter from Pauli blocking

Why does dark matter (DM) live longer than the age of the Universe? Here we study a novel sub-eV scalar DM candidate whose stability is due to the Pauli exclusion of its fermionic decay products. We analyze the stability of the DM condensate against decays, scatterings (i.e., evaporation), and parametric resonance, delineating the viable parameter regions in which DM is cosmologically stable. In a minimal scenario in which the scalar DM decays to a pair of new exotic fermions, we find that scattering can populate an interacting thermal dark sector component to energies far above the DM mass. This self-interacting dark radiation may potentially alleviate the Hubble tensions. Furthermore, our scenario can be probed through precise measurements of the halo-mass function or the masses of dwarf spheroidal galaxies since scattering prevents the DM from becoming too dense. On the other hand, if the lightest neutrino stabilizes the DM, the cosmic neutrino background ( C ν B ) can be significantly altered from the Lambda cold dark matter prediction and thus be probed in the future by C ν B detection experiments. Published by the American Physical Society 2024

Batell, Brian↗
DOE OSTI2018

Drought legacies are dependent on water table depth, wood anatomy and drought timing across the eastern US

Abstract Severe droughts can impart long‐lasting legacies on forest ecosystems through lagged effects that hinder tree recovery and suppress whole‐forest carbon uptake. However, the local climatic and edaphic factors that interact to affect drought legacies in temperate forests remain unknown. Here, we pair a dataset of 143 tree ring chronologies across the mesic forests of the eastern US with historical climate and local soil properties. We found legacy effects to be widespread, the magnitude of which increased markedly in diffuse porous species, sites with deep water tables, and in response to late‐season droughts (August–September). Using an ensemble of downscaled climate projections, we additionally show that our sites are projected to drastically increase in water deficit and drought frequency by the end of the century, potentially increasing the size of legacy effects by up to 65% and acting as a significant process shaping forest composition, carbon uptake and mortality.

Kannenberg, Steven A.↗
DOE OSTI2018

Atomic structures of low-complexity protein segments reveal kinked β sheets that assemble networks

Subcellular membraneless assemblies are a reinvigorated area of study in biology, with spirited scientific discussions on the forces between the low-complexity protein domains within these assemblies. To illuminate these forces, we determined the atomic structures of five segments from protein low-complexity domains associated with membraneless assemblies. Their common structural feature is the stacking of segments into kinked β sheets that pair into protofilaments. Unlike steric zippers of amyloid fibrils, the kinked sheets interact weakly through polar atoms and aromatic side chains. By computationally threading the human proteome on our kinked structures, we identified hundreds of low-complexity segments potentially capable of forming such interactions. Finally, these segments are found in proteins as diverse as RNA binders, nuclear pore proteins, and keratins, which are known to form networks and localize to membraneless assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗