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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

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

Influence functions for the Delaware Oil and Gas Basin Tower Network

This data consists of influence functions created for the Delaware tower network for the purpose of calculating methane enhancements in the region. Two different footprint models were used. The Lagrangian Particle Dispersion model (LPDM, Uliasz 1993) was run from March 2020-May 2023. The model uses in-house WRF simulations for the meteorological transport as described in Barkley et al., (2023). Nine hundred (900) particles were released during each hourly period and are traced back 72 hours backwards in time. A static binning height of 110 m AGL was used to calculate surface influence. After May 2023, the LPDM simulations were phased out and replaced with influence functions created using HYSPLIT under the STILT configuration (Lin et al., 2003). The STILT influence functions use HRRR for the meteorological transport (Dowell et al., 2022). Nine hundred (900) particles were released during each hourly period and are traced back 72 hours backwards in time. A binning height of half the boundary layer height was used to calculate surface influence. Footprints are currently available from Sept 2020-December 2024 and will be updated periodically as more are generated in time. No STILT influence functions were created for tower site Maljimar, which was decommissioned in March 2022. Lat/Lon grid information for the LPDM influence functions is contained in lpdm-lat-lon-grid.nc. STILT grid information is contained within the influence functions themselves. Tower coordinates and heights can be found in tower-info.csv

Barkley, Z. R.↗
DOE OSTI2026

Sequential surface synthesis of dispersed sub-nanometer iridium on titanium nitride for acidic water oxidation

Maximizing iridium utilization while maintaining high oxygen evolution reaction (OER) performance remains a persistent challenge in acidic water electrolysis. Immobilizing Ir on conductive, acid-stable supports is promising, yet simultaneously achieving sub-nanometer size, high area coverage, and strong electronic coupling is difficult. Here, we report a sequential surface synthesis on titanium nitride (TiN) that yields uniformly distributed sub-nanometer Ir arrays (∼0.7 nm). Our method uses ethylenediaminetetraacetic acid (EDTA) as a temporal scaffold: it chemisorbs to TiN to install dense chelating sites, captures Ir 3+ ions, and confines Ir cluster growth. A subsequent thermal treatment at 500 °C in a reducing atmosphere removes the ligand shell, while preserving ultrasmall particle size and establishing direct Ir–TiN electronic coupling. The optimized catalyst exhibits mixed Ir 0 /Ir x+ coordination with low charge-transfer resistance (R ct = 19.2 Ω), delivering a mass activity of 342 A g Ir −1 at 1.54 V in acidic electrolyte. In situ X-ray absorption spectroscopy reveals irreversible surface oxidation as the primary stability-limiting factor. This stepwise strategy provides a general framework for supported catalysts that maximize precious metal utilization via sub-nanometer dispersion.

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

Mott insulators with boundary zeros

The topological classification of electronic band structures is based on symmetry properties of Bloch eigenstates of single-particle Hamiltonians. In parallel, topological field theory has opened the doors to the formulation and characterization of non-trivial phases of matter driven by strong electron-electron interaction. Even though important examples of topological Mott insulators have been constructed, the relevance of the underlying non-interacting band topology to the physics of the Mott phase has remained unexplored. Here, we show that the momentum structure of the Green’s function zeros defining the “Luttinger surface" provides a topological characterization of the Mott phase related, in the simplest description, to the one of the single-particle electronic dispersion. Considerations on the zeros lead to the prediction of new phenomena: a topological Mott insulator with an inverted gap for the bulk zeros must possess gapless zeros at the boundary, which behave as a form of “topological antimatter” annihilating conventional edge states. Placing band and Mott topological insulators in contact produces distinctive observable signatures at the interface, revealing the otherwise spectroscopically elusive Green’s function zeros.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Methods of Functionalization of Carbon Nanotubes by Photooxidation

A method of photooxidizing carbon nanotubes, such as single-walled and multi-walled carbon nanotubes. The nanotubes are purified and dispersed in a solvent, such as n-methyl pyrrolidinone or dimethylformamide. A singlet oxygen sensitizer like Rose Bengal is added to the solution. Oxygen gas is continuously supplied while irradiating the solution while irradiating the solution with ultraviolet light to produce singlet oxygen to oxidize the single-walled carbon nanotubes. Advantageously, the method significantly increases the level of oxidation compared with prior art methods.

Lebron-Colon, Marisabel↗
DOE OSTI2021

Science Federation Emulation Testbed: Demonstration of VFSIE Functionalities

The Virtual Federated Science Instrument Environment (VFSIE) is a digital twin of a federated infrastructure of multiple sites with science instruments and computing systems that are geographically dispersed. It emulates the federation using containers and virtual hosts (vhosts) connected over local and wide-area networks for the main purpose of supporting the development and testing of science workflows and software stacks, which will subsequently transition to the physical infrastructure. In this demo, we present VFSIE of a four sites scenario and illustrate the following use cases: (i) execution of federation stack components that expose resources to enable a science user to execute workflows, (ii) execution of remote control commands of beam-line instruments to collect measurements and position the sensor, and (iii) remote execution and access of Jupyter Notebook for tomographic image computations

Al Najjar, Anees↗
NASA NTRS1998

Deposition and dispersion of 1-micrometer aerosol boluses in the human lung: effect of micro- and hypergravity

We performed bolus inhalations of 1-micrometer particles in four subjects on the ground (1 G) and during parabolic flights both in microgravity (microG) and in approximately 1.6 G. Boluses of approximately 70 ml were inhaled at different points in an inspiration from residual volume to 1 liter above functional residual capacity. The volume of air inhaled after the bolus [the penetration volume (Vp)] ranged from 200 to 1,500 ml. Aerosol concentration and flow rate were continuously measured at the mouth. The deposition, dispersion, and position of the bolus in the expired gas were calculated from these data. For Vp >/=400 ml, both deposition and dispersion increased with Vp and were strongly gravity dependent, with the greatest deposition and dispersion occurring for the largest G level. At Vp = 800 ml, deposition and dispersion increased from 33.9% and 319 ml in microG to 56.9% and 573 ml at approximately 1.6 G, respectively (P < 0.05). At each G level, the bolus was expired at a smaller volume than Vp, and this volume became smaller with increasing Vp. Although dispersion was lower in microG than in 1 G and approximately 1.6 G, it still increased steadily with increasing Vp, showing that nongravitational ventilatory inhomogeneity is partly responsible for dispersion in the human lung.

Parabolic Flight↗
DOE OSTI2022

3D printing of void-free glass monoliths: rheological and geometric considerations

Direct ink writing (DIW) is a versatile additive manufacturing technique capable of printing 3D architectures from a broad range of materials. The key advantage of DIW is the ability to spatially control both the architecture and the composition of the printed part, which enables the production of components with previously unachievable combinations of functionalities. One emergent application space for DIW has been in additively manufactured glass optics, where a “green body” is patterned layer-by-layer by extruding a silica-based slurry through a microfluidic nozzle and then thermally consolidated to transparent glass. A critical aspect of the process is ensuring that the printed part is completely free of voids that can occur in the interstitial spaces between the extruded filaments. This outcome is governed by the interplay between ink rheology and strains imposed by the printing process and geometric packing of the filaments. Here, we explore the strain- and rate-dependent deformation events in the DIW process to determine conditions that enable the printing of void-free monoliths without sacrificing shape fidelity. We focus on yield stress fluids consisting of fumed silica nanoparticles dispersed in organic solvents at varied volume fractions to control the rheological properties. We investigate the printability of these ink materials as a function of print process variables and devise the appropriate dimensionless parameters that capture the geometry-dependent and rate-dependent effects on the deformation of the extruded ink. Lastly, we use these scaling arguments to construct a phase diagram for void-free monolith printability.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological contribution to the Bogoliubov coefficient for cosmological particle production

Particle production in cosmology is often efficiently computed in terms of Bogoliubov transforms. Restricting to a particular class of dispersion relationships, we identify a map between the number of particles produced in a special kinematic limit and a Stokes phenomena related topology of analytic continuation of the Bogoliubov coefficient functions. Intuitively, this kinematic limit corresponds to the long wavelength limit although a more precise description depends on the nature of the curved spacetime. To identify the topology, we reformulate the usual Bogoliubov computations as a type of SU(1, 1) gauged differential equation and utilize a special gauge together with a discrete symmetry that naturally characterizes the dispersion relationship. Using a dark matter model and a nonzero constant spatial curvature model, we estimate how such topological contributions will arise in physical applications. Published by the American Physical Society 2025

Chung, Daniel J. H. (ORCID:0000000343998504)↗
DOE OSTI2025

Ferromagnetic Atomic d ‐ p Orbital Hybridization for Promoting Al‐S Batteries

Rechargeable aluminum‐sulfur batteries (Al‐S) are emerging as a promising alternative energy storage system beyond lithium‐ion batteries due to their high energy density, abundant material resources, and economic efficiency. However, their practical application remains challenged by sluggish conversion kinetics, polysulfide shuttling, and low sulfur cathode utilization. While extensive studies have focused on enhancing polysulfide adsorption through catalytic strategies, the roles of electronic structure in dictating catalytic performance remain underexplored. Here, this work unveils the critical effect of unpaired electronic structure on the catalytic performance of single atom ferromagnetic transition metals through a systematic evaluation of three typical atomically dispersed ferromagnetic single atoms—Fe, Co, and Ni—supported on porous carbon (denoted as PC‐SAFAs). Comprehensive characterizations and density functional theory (DFT) calculations reveal that the PC‐SAFe catalysts, exhibiting the highest spin polarization arising from unpaired electrons, demonstrate the strongest interactions with polysulfide, thereby facilitating rapid and reversible polysulfide conversion reactions. Consequently, Al‐S batteries incorporating the optimized PC‐SAFe cathode achieve an impressive specific capacity of 508.8 mAh g −1 at 1.0 A g −1 after 500 cycles, along with much improved rate capability. In conclusion, this work provides a deeper understanding of the role of electronic structure in catalytic chemistry, and offers new insights for developing high‐performance Al‐S batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

An investigation on the structural stability of $\mathrm{ZIF}$-8 in water versus water-derived oxidative species in aqueous environment

We report the zeolitic-imidazolate-framework-8 (ZIF-8) is one of the extensively studied metal-organic frameworks (MOF) materials because of its unique structure. For its potential applicability in numerous fields, it becomes crucial to have detailed studies on the structural stability of ZIF-8, especially in aqueous environments. A number of studies have been conducted to investigate the breakdown process of the ZIF-8 structure in water; which is known as the hydrolysis of ZIF-8. However, those studies reported different opposing experimental observations on the role of water on the structural stability of ZIF-8, which created obscurity in understanding this phenomenon. This study explored the effects of different water-derived species on the structural stability of ZIF-8; specifically, examined the effects of only water and water with different oxidative species that may be generated by water molecules' dissociation under external energy or catalyst presence. To this effort, we experimentally probed the physical and chemical structural changes of ZIF-8 in DI water and three different solutions of hydrogen peroxides (H 2 O 2 ); taking H 2 O 2 as the source of oxidative species. To assess the changes in elemental compositions, chemical bonds, functional groups, crystal structure, and morphology, all the samples were analyzed by X-ray photoelectron spectroscopy (XPS), energy-dispersive x-ray (EDX) spectroscopy, Fourier Transform Infrared (FTIR) spectroscope, X-ray diffractometer (XRD), and scanning electron microscope (SEM). Significant structural changes in ZIF-8 occurred mainly in the presence of oxidative species in water. Notably, oxidative species' concentration exceeding 1 M heightened the deformation of the ZIF-8 structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Anodic Shock-Triggered Exsolution of Metal Nanoparticles from Perovskite Oxide

Nanoparticles decorated electrodes (NDEs) are useful in fuel cells, electrolyzers, water treatment, and chemical synthesis. Here, in this study, we show that by rapidly bringing a mixed ionic-electronic conductor outside its electrochemical stability window, one can achieve uniform dispersion of metallic nanoparticles inside its bulk and at the surface and improve its electrocatalytic performance when back under normal functional conditions. Surprisingly, this can happen under anodic as well as cathodic current/voltage shocks in an ABO 3 perovskite oxide, La 0.4 Ca 0.4 Ti 0.88 Fe 0.06 Ni 0.06 O 3-δ (LCTFN), across a wide range of H 2 /O 2 gas environments at 800 °C. One possible mechanism for bulk Fe 0 /Ni 0 precipitation under anodic shock condition is the incomplete oxygen oxidation (O 2 – → O α– , 0 < α < 2), migration and escape of oxygen to interfaces, and “whiplash” transition-metal reduction due to low electronic conductivity. We show that both cathodic and anodic shocks can produce NDEs to enhance electrocatalytic performance, potentially improving the flexibility of this approach in practical devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High mass and halo resolution from fast low resolution simulations

Generating mocks for future sky surveys requires large volumes and high resolutions, which is computationally expensive even for fast simulations. Here we try to develop numerical schemes to calibrate various halo and matter statistics in fast low resolution simulations compared to high resolution N-body and hydrodynamic simulations. For the halos, we improve the initial condition resolution and develop a halo finder "relaxed-FoF", where we allow different linking lengths for different halo mass and velocity dispersions. We show that our relaxed-FoF halo finder improves the common statistics, such as halo bias, halo mass function, halo auto power spectrum, cross correlation coefficient with the reference halo catalog, and halo-matter cross power spectrum. We also calibrate small-scale velocities of small halos to improve the power spectrum in redshift space. For the matter statistics, we incorporate the potential gradient descent (PGD) method into fast simulations to improve the matter distribution at nonlinear scales. By building a lightcone output, we show that the PGD method significantly improves the weak lensing convergence tomographic power spectrum. With these improvements FastPM is comparable to the high resolution full N-body simulation of the same mass resolution, with two orders of magnitude fewer time steps. These techniques can be used to improve the halo and matter statistics of FastPM simulations for mock catalogs of future surveys such as DESI and LSST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Fermi surface topology and magnetotransport properties of superconducting Pd 3 Bi 2 Se 2

Pd 3 Bi 2 Se 2 is a rare realization of a superconducting metal with a non-zero topological invariant. Here, in this study, we report the growth of high-quality single crystals of layered Pd 3 Bi 2 Se 2 with a superconducting transition at T c ≈ 0.80 K and upper critical fields of ~10 mT and ~5 mT for the in plane and out-of-plane directions, respectively. Our density functional theory (DFT) calculations reveal three pairs of doubly degenerate bands crossing the Fermi level all displaying clear three dimensional dispersion consistent with the overall low electronic anisotropy (<2). The multiband electronic nature of Pd 3 Bi 2 Se 2 is evident in magneto-transport measurements, yielding a sign changing Hall resistivity at low temperatures. The magnetoresistance is non-saturating and follows Kohler’s scaling rule. We interpret the magneto-transport data in terms of open orbits that are revealed in the DFT calculated Fermi surface. de Haas-van Alphen (dHvA) oscillation measurements using torque magnetometry on single crystals yield four frequencies for out-of-plane fields: F α = (150 ± 26) T, F β = (293 ± 10) T, F γ = (375 ± 20) T and F η = (1017 ± 12) T, with the low frequency dominating the spectrum. Through the measurement of angular dependent dHvA oscillations and DFT calculations we identify the F α frequency with an approximately ellipsoidal electron pocket centered on the L 2 point of the Brillouin zone. Lifshitz-Kosevich analysis of the dHvA oscillations reveals a small cyclotron effective mass m* = (0.11 ± 0.02)m 0 and a nontrivial Berry phase for the dominant orbit. The presence of nontrivial topology in a bulk superconductor positions Pd 3 Bi 2 Se 2 as a potential candidate for exploring topological superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

On the interaction between non-thermal plasmas and small metallic particles: plasmonic plasmas

The overall objective of this project is to advance the understanding of the interaction between low-pressure plasmas and nanoparticles uniformly dispersed within them. In particular we aim at (OBJECTIVE 1) providing a Langmuir probe measurement of the electron energy distribution function in a dusty plasma and (OBJECTIVE 2) investigating the influence that plasmonic nanoparticles have on the properties of non-thermal plasmas. This work is well aligned with the DOE-FES “General Plasma Science Experiment and Theory” program and with topics such as “dusty, non-neutral and antimatter plasmas” and “advanced plasma diagnostic”. The proposed project, while based on the PI’s expertise in the non-thermal plasma processing of nanoparticles, will allow the PI to deepen his knowledge in the area of basic plasma physics and diagnostics, and will support the development of his research program, in line with the scope of the Early Career program.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Magnetic Field Strength from Turbulence Theory. I. Using Differential Measure Approach

The mean plane-of-sky magnetic field strength is traditionally obtained from the combination of polarization and spectroscopic data using the Davis–Chandrasekhar–Fermi (DCF) technique. However, we identify the major problem of the DCF technique to be its disregard of the anisotropic character of MHD turbulence. On the basis of the modern MHD turbulence theory we introduce a new way of obtaining magnetic field strength from observations. Unlike the DCF technique, the new technique uses not the dispersion of the polarization angle and line-of-sight velocities, but increments of these quantities given by the structure functions. To address the variety of astrophysical conditions for which our technique can be applied, we consider turbulence in both media with magnetic pressure higher than the gas pressure, corresponding, e.g., to molecular clouds, and media with gas pressure higher than the magnetic pressure, corresponding to the warm neutral medium. We provide general expressions for arbitrary admixtures of Alfvén, slow, and fast modes in these media and consider in detail particular cases relevant to diffuse media and molecular clouds. We successfully test our results using synthetic observations obtained from MHD turbulence simulations. We demonstrate that our differential measure approach, unlike the DCF technique, can be used to measure the distribution of magnetic field strengths, can provide magnetic field measurements with limited data, and is much more stable in the presence of induced large-scale variations of nonturbulent nature. Furthermore, our study uncovers the deficiencies of earlier DCF research.

79 ASTRONOMY AND ASTROPHYSICS↗