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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The Role of Cooperative Interactions Among Surfaces, Solvents, and Reactive Intermediates on Catalysis at Liquid–Solid Interfaces (Final Report DE-SC0020224)

This project established quantitative links between inner‑sphere chemistry (active metal identity, coordination, and zeolite topology) and outer‑sphere organization (solvent identity, hydrogen‑bond networks, and pore condensation) that govern rates, activation barriers, and selectivities for alkene epoxidation and epoxide ring‑opening at solid–liquid and quasi‑liquid–solid interfaces. We deconvoluted contributions from covalent interactions at active sites and noncovalent, solvent‑mediated interactions within pores by pairing well‑defined metal substituted zeolites with controlled solvent environments. We then mapped those contributions onto measurable kinetics (ΔH‡, ΔS‡), adsorption thermodynamics (ITC), and in situ spectroscopy. The transferrable outcomes include a set of design rules that include the following understandings. First, tune silanol ((SiOH)x) density and pore topology to organize solvent networks that selectively stabilize transition states. Second, exploit activity‑coefficient‑normalized rates and adsorption– barrier correlations to diagnose when solvent reorganization rather than surface chemistry limits performance. Third, use partial pore condensation (e.g., acetonitrile, water but also generalizable to other solvents) to elicit liquid‑like stabilization effects even in nominally vapor‑phase reactors. Collectively, these results provide strategies to increase epoxidation rates, improve oxidant utilization (i.e., selectivities), and steer regioselectivity in zeolite‑based catalytic processes relevant to sustainable oxidation chemistry. These outcomes should be transferable to other classes of reactions that proceed in microporous materials and under confinement provided by organized solvents (e.g., electrochemical double layers).

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

Wave Dark Matter

Here we review the physics and phenomenology of wave dark matter: a bosonic dark matter candidate lighter than about 30 eV. Such particles have a de Broglie wavelength exceeding the average interparticle separation in a galaxy like the Milky Way and are, thus, well described as a set of classical waves. We outline the particle physics motivations for such particles, including the quantum chromodynamics axion as well as ultralight axion-like particles such as fuzzy dark matter. The wave nature of the dark matter implies a rich phenomenology: Wave interference gives rise to order unity density fluctuations on de Broglie scale in halos. One manifestation is vortices where the density vanishes and around which the velocity circulates. There is one vortex ring per de Broglie volume on average. For sufficiently low masses, soliton condensation occurs at centers of halos. The soliton oscillates and undergoes random walks, which is another manifestation of wave interference. The halo and subhalo abundance is expected to be suppressed at small masses, but the precise prediction from numerical wave simulations remains to be determined. For ultralight ∼10 −22 eV dark matter, the wave interference substructures can be probed by tidal streams or gravitational lensing. The signal can be distinguished from that due to subhalos by the dependence on stream orbital radius or image separation. Axion detection experiments are sensitive to interference substructures for wave dark matter that is moderately light. The stochastic nature of the waves affects the interpretation of experimental constraints and motivates the measurement of correlation functions. Current constraints and open questions, covering detection experiments and cosmological, galactic, and black hole observations, are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Evolution of Bose–Einstein condensate systems beyond the Gross–Pitaevskii equation

While many phenomena in cold atoms and other Bose–Einstein condensate (BEC) systems are often described using the mean-field approaches, understanding the kinetics of BECs requires the inclusion of particle scattering via the collision integral of the quantum Boltzmann equation. A rigorous approach for many problems in the dynamics of the BEC, such as the nucleation of the condensate or the decay of the persistent current, requires, in the presence of factors making a symmetry breaking possible, considering collisions with thermal atoms via the collision integral. These collisions permit the emergence of vorticity or other signatures of long-range order in the nucleation of the BEC or the transfer of angular momentum to thermal atoms in the decay of persistent current, due to corresponding terms in system Hamiltonians. Here, we also discuss the kinetics of spin–orbit-coupled BEC. The kinetic equation for the particle spin density matrix is derived. Numerical simulations demonstrate significant effects of the collision integral on the dynamics of the spin–orbit-coupled BEC upon quenching of the Raman coupling that generates synthetic electric and magnetic fields.

Bose–Einstein condensation↗
DOE OSTI2022

Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics

This review focuses on a recent class of path-integral-based methods for the simulation of nonadiabatic dynamics in the condensed phase using only classical molecular dynamics trajectories in an extended phase space. Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representation for the canonical partition function of a system in which multiple electronic states are coupled to nuclear degrees of freedom. Building on this exact statistical foundation, multistate ring polymer molecular dynamics methods are developed for the approximate calculation of real-time thermal correlation functions. As a result, the remarkable promise of these multistate ring polymer methods, their successful applications, and their limitations are discussed in detail.

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

Ultrafast snapshots of terahertz electric potentials across ring-shaped quantum barriers

Probing the time evolution of the terahertz electric field within subwavelength dimensions plays a crucial role in observing the nanoscale lightwave interactions with fundamental excitations in condensed-matter systems and in artificial structures, such as metamaterials. Here, we propose a novel probing method for measuring terahertz electric potentials across nanogaps using a combination of optical and terahertz pulse excitations. To achieve this, we employ ring-shaped nanogaps that enclose a metallic island, allowing us to capture tunneling charges when subjected to terahertz electromagnetic pulse illumination. By controlling and manipulating the terahertz tunneling charges through a focused optical gate pulse, we can obtain the terahertz potential strength as a function of spatial coordinates and time delays between pulses. To accurately quantify the time evolution of terahertz electric potential across quantum barriers, we carefully calibrate the recorded nonlinear tunneling current. Its on-resonance and off-resonance behaviors are also discussed, providing valuable insights into the antenna’s characteristics and performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential

Abstract Atomistic simulation has a broad range of applications from drug design to materials discovery. Machine learning interatomic potentials (MLIPs) have become an efficient alternative to computationally expensive ab initio simulations. For this reason, chemistry and materials science would greatly benefit from a general reactive MLIP, that is, an MLIP that is applicable to a broad range of reactive chemistry without the need for refitting. Here we develop a general reactive MLIP (ANI-1xnr) through automated sampling of condensed-phase reactions. ANI-1xnr is then applied to study five distinct systems: carbon solid-phase nucleation, graphene ring formation from acetylene, biofuel additives, combustion of methane and the spontaneous formation of glycine from early earth small molecules. In all studies, ANI-1xnr closely matches experiment (when available) and/or previous studies using traditional model chemistry methods. As such, ANI-1xnr proves to be a highly general reactive MLIP for C, H, N and O elements in the condensed phase, enabling high-throughput in silico reactive chemistry experimentation.

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

Gas phase formation of phenalene via 10π-aromatic, resonantly stabilized free radical intermediates

For the last few decades, the Hydrogen-Abstraction/aCetylene-Addition (HACA) mechanism has been fundamental in aiding our understanding of the source of polycyclic aromatic hydrocarbons (PAHs) in combustion processes and in circumstellar envelopes of carbon rich stars. However, the reaction mechanisms driving high temperature molecular mass growth beyond triphenylene (C 18 H 12 ) along with the link between PAHs and graphene-type nanostructures as identified in carbonaceous meteorites such as in Murchison and Allende has remained elusive. By exploring the reaction of the 1-naphthyl radical (C 10 H 7 ˙) with methylacetylene (CH 3 CCH) and allene (H 2 CCCH 2 ) under conditions prevalent in carbon-rich circumstellar environments and combustion systems, we provide compelling evidence on a facile formation of 1H-phenalene (C 13 H 10 ) – the central molecular building block of graphene-type nanostructures. Beyond PAHs, molecular mass growth processes from 1H-phenalene via ring-annulation through C3 molecular building blocks may ultimately lead to two-dimensional structures such as graphene nano flakes and after condensation of multiple layers to graphitized carbon. Furthermore, these fundamental reaction mechanisms are of crucial significance to facilitate an understanding of the origin and chemical evolution of carbon in our Galaxy.

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

A generalized class of strongly stable and dimension-free T-RPMD integrators

Here, recent work shows that strong stability and dimensionality freedom are essential for robust numerical integration of thermostatted ringpolymer molecular dynamics (T-RPMD) and path-integral molecular dynamics, without which standard integrators exhibit non-ergodicity and other pathologies [R. Korol et al., J. Chem. Phys. 151, 124103 (2019) and R. Korol et al., J. Chem. Phys. 152, 104102 (2020)]. In particular, the BCOCB scheme, obtained via Cayley modification of the standard BAOAB scheme, features a simple reparametrization of the free ring-polymer sub-step that confers strong stability and dimensionality freedom and has been shown to yield excellent numerical accuracy in condensed-phase systems with large time steps. Here, we introduce a broader class of T-RPMD numerical integrators that exhibit strong stability and dimensionality freedom, irrespective of the Ornstein–Uhlenbeck friction schedule. In addition to considering equilibrium accuracy and time step stability as in previous work, we evaluate the integrators on the basis of their rates of convergence to equilibrium and their efficiency at evaluating equilibrium expectation values. Within the generalized class, we find BCOCB to be superior with respect to accuracy and efficiency for various configuration-dependent observables, although other integrators within the generalized class perform better for velocity-dependent quantities. Extensive numerical evidence indicates that the stated performance guarantees hold for the strongly anharmonic case of liquid water. Both analytical and numerical results indicate that BCOCB excels over other known integrators in terms of accuracy, efficiency, and stability with respect to time step for practical applications.

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

Control over pulsed operation modes of an erbium-doped fibre laser passively mode-locked via nonlinear polarisation rotation

We have experimentally demonstrated the possibility of controlling pulse generation modes of an erbium-doped fibre ring laser operating in the anomalous dispersion regime and passively mode-locked via nonlinear polarisation rotation. It has been shown that individual adjustment of the pump power and intracavity polarisation controllers leads to changes in pulse generation mode, without changing the cavity. We have evaluated the key spectral, temporal and energetic characteristics of the observed pulse generation modes. (control of laser radiation parameters. active media)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Hard x-ray methods for studying the structure of amorphous thin films and bulk glassy oxides

High-energy photon diffraction minimizes many of the corrections associated with laboratory x-ray diffractometers, and enables structure factor measurements to be made over a wide range of momentum transfers. The method edges us closer toward an ideal experiment, in which coordination numbers can be extracted without knowledge of the sample density. Three case studies are presented that demonstrate new hard x-ray methods for studying the structure of glassy and amorphous materials. First, the methodology and analysis of high-energy grazing incidence on thin films is discussed for the case of amorphous In 2 O 3 . Additionally, the connectivity of irregular InO 6 polyhedra are shown to exist in face-, edge- and corner-shared configurations in the approximate ratio of 1:2:3. Secondly, the technique of high-energy small and wide angle scattering has been carried out on laser heated and aerodynamically levitated samples of silica-rich barium silicate (20BaO:80SiO 2 ), from the single phase melt at 1500 C-o to the phase separated glass at room temperature. Based on Ba-O coordination numbers of 6 to 7, it is argued that the although the potential of Ba is ionic, it is weak enough to cause the liquid-liquid immiscibility to become metastable. Lastly, high-energy small and wide angle scattering has also been applied to high water content (up to 12 wt.%) samples of hydrous SiO 2 glass quenched from 1500 C-o at 4 GPa. An increase of Si 1 O 2 correlations at 4.3 angstrom is found to be consistent with an increase in the population of three-membered SiO 4 rings at the expense of larger rings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The hard x-ray nanotomography microscope at the advanced light source

Beamline 11.3.1 at the Advanced Light Source is a tender/hard (6–17 keV) x-ray bend magnet beamline recently re-purposed with a new full-field, nanoscale transmission x-ray microscope. The microscope is designed to image composite and porous materials possessing a submicrometer structure and compositional heterogeneity that determine materials’ performance and geologic behavior. The theoretical and achieved resolutions are 55 and <100 nm, respectively. The microscope is used in tandem with a <25 nm eccentricity rotation stage for high-resolution volume imaging using nanoscale computed tomography. The system also features a novel bipolar illumination condenser for the illumination of an ~100 μm spot of interest on the sample, followed by a phase-type zone plate magnifying objective of ~52 µm field of view and a phase detection ring. The zone plate serves as the system objective and magnifies the sample with projection onto an indirect x-ray detection system, consisting of a polished single crystal CsI(Tl) scintillator and a range of high-quality Plan Fluorite visible light objectives. The objectives project the final visible light image onto a water-cooled CMOS 2048 × 2048-pixel 2 detector. Here, in this paper, we will discuss the salient features of this instrument and describe early results from imaging the internal three-dimensional microstructure and nanostructure of target materials, including fiber-reinforced composites and geomaterials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Microscopic ejecta measurements from hypervelocity impacts on aluminum and powdered regolith targets

Meteoroids and space debris pose a two-fold threat to spacecraft due to the risk of both mechanical damage from the impact and electrical damage from the impact-generated plasma, which produces electromagnetic emissions. Analysis of impact products, however, has the potential to provide useful information about planetary rings and small solar system bodies, such as asteroids and comets. Understanding the plasma dynamics and radiation mechanism is essential to addressing the impact threat and extracting science data from impacts. Charge attachment to condensed-phase debris may lead to a dusty plasma under certain conditions, so interpreting hypervelocity impacts requires knowledge of both the nature of the plasma and of the ejecta. We address the latter with measurements of the microscopic ejecta distribution produced by light gas gun impacts on solid aluminum and powdered regolith simulant targets. We examine both the size and shape of the ejecta using thin-film witness plates and find that the size distributions of microscopic ejecta follow power laws. Observations from the powdered regolith simulant match well with disruption experiments of solid basalt, while measurements from the aluminum impacts diverge from extrapolations based on studies of macroscopic debris. Analysis of the ejecta shape shows a transition from smooth to irregularly shaped ejecta at the material grain size, and the shape of debris may provide insight on the phase of the ejected material. Finally, based on our results, we predict a significant number of secondary impacts on plasma sensors due to ejecta, even at considerable distance from the target, supporting the hypothesis that charged dust affects plasma measurements in the ejecta curtain.

42 ENGINEERING↗
DOE OSTI2022

Synthesis of bacteriochlorins bearing diverse β-substituents

Synthetic bacteriochlorins, analogues of native bacteriochlorophylls, provide absorption in the near-infrared spectral region and hence are valuable for fundamental studies in photochemistry and applications ranging from solar energy conversion to photomedicine. The full realization of such opportunities hinges on access to synthetically malleable bacteriochlorins. Here, two established routes that rely on self-condensation of a dihydrodipyrrin-acetal or dihydrodipyrrin-carboxaldehyde have been exploited to prepare 6 bacteriochlorins (2 new, 4 known in improved fashion). Each bacteriochlorin contains a gem-dimethyl group in the reduced, pyrroline ring to ensure stability toward adventitious dehydrogenation. These and related synthetic bacteriochlorins have been derivatized to tailor the perimeter of the macrocycle with diverse groups, affording 9 additional new bacteriochlorins and 4 known bacteriochlorins. By direct installation and/or derivatization, the scope of attached entities in this collection includes alkyl, amino, aryl, bromo, carboethoxy, oxo, phenylethynyl, and pyridyl. Furthermore, the bacteriochlorins are suited for surface attachment, bioconjugation, water-solubilization, vibrational studies, and elaboration into multichromophore arrays. Altogether the synthesis of 25 new compounds (11 bacteriochlorins, 14 precursors) is described.

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

Selectively Depolymerizable Polyurethanes from Unsaturated Polyols Cleavable by Olefin Metathesis

This communication describes a novel series of linear and crosslinked polyurethanes (PUs) and their selective depolymerization under mild conditions. Two unique polyols are synthesized bearing unsaturated units in a configuration designed to favor ring-closing metathesis (RCM) to five- and six-membered cycloalkenes. These polyols are co-polymerized with toluene diisocyanate to generate linear PUs and trifunctional hexamethylene- and diphenylmethane-based isocyanates to generate crosslinked PUs. The polyol design is such that the RCM reaction cleaves the backbone of the polymer chain. Upon exposure to dilute solutions of Grubbs’ catalyst under ambient conditions, the PUs are rapidly depolymerized to low molecular weight, soluble products bearing vinyl and cycloalkene functionalities. These functionalities enable further re-polymerization by traditional strategies for polymerization of double bonds. We anticipate that this general approach can be expanded to develop a range of chemically recyclable condensation polymers that are readily depolymerized by orthogonal metathesis chemistry.

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

Heterogeneous flexibility can contribute to chromatin segregation in the cell nucleus

The highly and slightly condensed forms of chromatin, heterochromatin and euchromatin, respectively, segregate in the cell nucleus. Heterochromatin is more abundant in the nucleus periphery. Here, in this work, we study the mechanism of heterochromatin segregation by modeling interphase chromosomes as diblock ring copolymers confined in a rigid spherical shell using molecular dynamics simulations. In our model, heterochromatin and euchromatin are distinguished by their bending stiffnesses only, while an interaction potential between the spherical shell and chromatin is used to model lamin-associated proteins. Our simulations indicate that in the absence of attractive interactions between the nuclear shell and the chromatin, most heterochromatin segregates towards the nuclear interior due to the depletion of less flexible heterochromatin segments from the nuclear periphery. This inverted chromatin distribution, which is opposite to the conventional case with heterochromatin dominating at the periphery, is in accord with experimental observations in rod cells. This “inversion” is also found to be independent of the heterochromatin concentration and chromosome number. The chromatin distribution at the periphery found in vivo can be recovered by further increasing the bending stiffness of heterochromatin segments or by turning on attractive interactions between the nuclear shell and heterochromatin. Our results indicate that the bending stiffness of chromatin could be a contributor to chromosome organization along with differential effects of HP ⁢1⁢𝛼-driven phase segregation and of loop extruders and interactions with the nuclear envelope and topological constraints.

biomolecular & subcellular processes↗
DOE OSTI2020

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradient approximation exchange-correlation approximation. The FPMD simulation based on density functional theory has become a powerful computational approach for studying a wide range of condensed phase systems. However, its large computational cost makes it difficult to incorporate NQEs in the simulation and investigate temperature dependence of various properties. To circumvent this difficulty, we use an artificial neural network model and employ the thermostatted ring polymer MD approach for studying the temperature dependence of NQEs on various properties. The NQEs generally bring the radial distribution functions closer to the experimental measurements. Translational diffusivity and rotational dynamics of water molecules are both slowed down by the NQEs. The competing inter-molecular and intra-molecular quantum effects on hydrogen bonds, as discussed by Habershon, Markland, and Manolopoulos [J. Chem. Phys. 131(2), 024501 (2019)], can explain the observed temperature dependence of the NQEs on the dynamical properties in our simulation.

Yao, Yi (ORCID:0000000299576979)↗
DOE OSTI2023

Theory of the Little-Parks effect in spin-triplet superconductors

The celebrated Little-Parks effect in mesoscopic superconducting rings has recently gained great attention due to its potential to probe half-quantum vortices in spin-triplet superconductors. However, despite the large number of works reporting anomalous Little-Parks measurements attributed to unconventional superconductivity, the general signatures of spin-triplet pairing in the Little-Parks effect have been less systematically investigated. Here we use Ginzburg-Landau theory to study the Little-Parks effect in a spin-triplet superconducting ring that supports half-quantum vortices; we calculate the field-induced Little-Parks oscillations of both the critical temperature itself and the residual resistance resulting from thermal vortex tunneling below the critical temperature. Here we observe two separate critical temperatures with a single-spin superconducting state in between and find that due to the existence of half-quantum vortices, each minimum in the upper critical temperature splits into two minima for the lower critical temperature. From a rigorous calculation of the residual resistance, we confirm that these two minima in the lower critical temperature translate into two maxima in the residual resistance below and establish the general conditions under which the two maxima can be practically resolved. In particular, we identify a fundamental trade-off between sharpening each maximum and keeping the overall magnitude of the resistance large. Our results will guide experimental efforts in designing mesoscopic ring geometries for probing half-quantum vortices in spin-triplet candidate materials on the device scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Pseudo-atomic orbital behavior in graphene nanoribbons with four-membered rings

The incorporation of nonhexagonal rings into graphene nanoribbons (GNRs) is an effective strategy for engineering localized electronic states, bandgaps, and magnetic properties. Here, we demonstrate the successful synthesis of nanoribbons having four-membered ring (cyclobutadienoid) linkages by using an on-surface synthesis approach involving direct contact transfer of coronene-type precursors followed by thermally assisted [2 + 2] cycloaddition. The resulting coronene-cyclobutadienoid nanoribbons feature a narrow 600-meV bandgap and novel electronic frontier states that can be interpreted as linear chains of effective p x and p y pseudo-atomic orbitals. We show that these states give rise to exceptional physical properties, such as a rigid indirect energy gap. This provides a previously unexplored strategy for constructing narrow gap GNRs via modification of precursor molecules whose function is to modulate the coupling between adjacent four-membered ring states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗