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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A classical model for three-body interactions in aqueous ionic systems

We present a classical induction model to evaluate the three-body ion–water–water (I–W–W) and water–water–water (W–W–W) interactions in aqueous ionic systems. The classical description of the induction energy is based on electrostatic distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole–quadrupole on the O and H atoms of water. The monatomic ions were described by a point charge and a dipole–dipole polarizability, while for the polyatomic ions, distributed multipoles up to hexadecapole and distributed polarizabilities up to quadrupole–quadrupole were used. The accuracy of the classical model is benchmarked against an accurate dataset of 936 (I–W–W) and 2184 (W–W–W) three-body terms for 13 different monatomic and polyatomic cation and anion systems. The classical model shows excellent agreement with the reference second order Moller–Plesset and coupled-cluster single double and perturbative triple [CCSD(T)] three-body energies. The Root-Mean-Square-Errors (RMSEs) for monatomic cations, monatomic anions, and polyatomic ions were 0.29, 0.25, and 0.12 kcal/mol, respectively. The corresponding RMSE for 1744 CCSD(T)/aVTZ three-body (W–W–W) energies, used to train MB-pol, was 0.12 kcal/mol. The accuracy of the proposed classical model demonstrates that the three-body term for aqueous ionic systems can be accurately modeled classically. This approach provides a fast, efficient, and as-accurate path toward modeling the three-body term in aqueous ionic systems that is fully transferable across systems with different ions without the need to fit to tens of thousands of ab initio calculations for each ion to extend existing many-body force fields to interactions between water and ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Hierarchical screening for Li-based solid electrolytes using fast, interpretable machine-learned potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates. Finally, we apply the hierarchical workflow to screen for ionic conductivity across a database of Li-containing compounds.

Materials discovery↗
NASA NTRSDate not supplied

Hierarchical Screening for Li-Based Solid Electrolytes Using Fast, Interpretable Machine-Learned Potentials

Li-based solid-state electrolyte materials enable safer, all-solid-state batteries but the computational search for candidates with favorable stability and Li-ion conductivity is challenging due to the size of the search space and the cost of evaluating transport properties with ab initio methods. The prohibitive cost of high-throughput screening with DFT has lead to the development of surrogate models using geometric analysis, empirical potentials, and descriptors for ionic transport. Here, I will discuss a hierarchical screening approach for identifying promising materials using a combination of density functional theory, bond-valence methods, and machine learning potentials generated with the Ultra-Fast Force Fields (UF3) framework. We show how the inexpensive bond-valence method can be used to guide the generation of training samples for machine learning, in addition to filtering candidates.

Materials discovery↗
DOE OSTI2020

Anharmonic lattice dynamics and superionic transition in AgCrSe 2

Intrinsically low lattice thermal conductivity ( κ l a t ) in superionic conductors is of great interest for energy conversion applications in thermoelectrics. Yet, the complex atomic dynamics leading to superionicity and ultralow thermal conductivity remain poorly understood. Here, we report a comprehensive study of the lattice dynamics and superionic diffusion in A g C r S e 2 from energy- and momentum-resolved neutron and X-ray scattering techniques, combined with first-principles calculations. Our results settle unresolved questions about the lattice dynamics and thermal conduction mechanism in A g C r S e 2 . We find that the heat-carrying long-wavelength transverse acoustic (TA) phonons coexist with the ultrafast diffusion of Ag ions in the superionic phase, while the short-wavelength nondispersive TA phonons break down. Strong scattering of phonon quasiparticles by anharmonicity and Ag disorder are the origin of intrinsically low κ l a t . The breakdown of short-wavelength TA phonons is directly related to the Ag diffusion, with the vibrational spectral weight associated to Ag oscillations evolving into stochastic decaying fluctuations. Furthermore, the origin of fast ionic diffusion is shown to arise from extended flat basins in the energy landscape and collective hopping behavior facilitated by strong repulsion between Ag ions. These results provide fundamental insights into the complex atomic dynamics of superionic conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An Ultrafast, Durable, and High-Loading Polymer Anode for Aqueous Zinc-Ion Batteries and Supercapacitors

Zn metal has shown promise as an anode material for grid-level energy storage, yet is challenged by dendritic growth and low Coulombic efficiency. Herein, an ultrafast, stable, and high-loading polymer anode for aqueous Zn-ion batteries and capacitors (ZIBs and ZICs) is developed by engineering both the electrode and electrolyte. The anode polymer is rationally prepared to have a suitable electronic structure and a large pi-conjugated structure, whereas the electrolyte is manufactured based on the superiority of triflate anions over sulfate anions, as analyzed and confirmed via experiments and simulations. This dual engineering results in an optimal polymer anode with a low discharge potential, near-theoretical capacity, ultrahigh-loading capability (approximate to 50 mg cm -2 ), ultrafast rate (100 A g -1 ), and ultralong lifespan (one million cycles). Further, its mechanism involves reversible Zn 2+ /proton co-storage at the carbonyl site. When the polymer anode is coupled with cathodes for both ZIB and ZIC applications, the devices demonstrate ultrahigh power densities and ultralong lifespans, far surpassing those of corresponding Zn-metal-based devices.

25 ENERGY STORAGE↗
DOE OSTI2024

Optically multiplexed neutron time-of-flight technique for inertial confinement fusion

Neutron time-of-flight (nTOF) detectors are crucial in diagnosing the performance of inertial confinement fusion (ICF) experiments, which implode targets of deuterium–tritium fuel to achieve thermonuclear conditions. These detectors utilize the fusion neutron energy spectrum to extract key measurements, including the hotspot ion temperature and fuel areal density. Previous work [Danly et al., Rev. Sci. Instrum. 94, 043502 (2023)] has demonstrated adding 1D spatial resolution to an nTOF-like detector using a neutron aperture and streak camera to measure the ion temperature profile of an ICF implosion. By contrast, the study presented herein explores modifying the 1D detector to use a fast photomultiplier tube (PMT) to validate the design of a 2D spatially resolved instrument based on reconstruction from 1D profiles. The modification would collect time-of-flight traces from separate scintillators in an imaging array with one PMT using optical fibers of varying lengths to time-multiplex the signals. This technique has been demonstrated in ride-along experiments on the OMEGA laser with 20 fiber-coupled scintillator channels connected to a Photek PMT210. Results provide constraints on the fiber lengths and PMT gating requirements to promote pulse fidelity throughout all channels. Calibration of the detector to fixed nTOFs can provide a preliminary estimate of the instrument response function (IRF), although measurement of the IRF is currently under way. These results suggest that nTOF signals can potentially be time-multiplexed with fibers so long as the design is strategic to mitigate signal-to-noise reduction, modal dispersion, and charge build-up in the PMT, which has implications beyond ion temperature imaging.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2022

The Influence of surface binding energy on sputtering in models of the sodium exosphere of Mercury

We have simulated the sodium (Na) exosphere of Mercury to show how the exosphere is affected by the assumed surface binding energy (SBE) of Na in the sputtered component. We constrained ion precipitation onto the surface using distributions for the cusp regions that are consistent with measurements by the MErcury Surface, Space ENvironment, GEochemistry, and Ranging Fast Imaging Plasma Spectrometer instrument. We have simulated sputtering with SBEs of 0.27, 2.6, 4.4, and 7.9 eV, with the lowest value commonly used in exosphere models and the highest from recent molecular dynamics calculations for the Na-bearing feldspar end-member, albite. A gradual change in the exosphere is seen as the yield decreases and the ejecta energy increases with increasing SBE. We describe the corresponding exosphere source functions for ion sputtering (IS), as well as for the previously studied processes of micrometeoroid impact vaporization and photon-stimulated desorption (PSD), along with their release energy distributions and spatial distributions. We have summed the contributions of the various source processes to explain how and when the different sources can be distinguished by observations. The modeled exosphere scale heights range from 72 km for PSD to over 1000 km for IS using a SBE of 7.9 eV. We find that the processes responsible for generating Mercury's Na exosphere are separable by measuring line-of-sight column densities tangent to the planet at various altitudes and positions around the planet. Our initial results are consistent with the Na being sputtered from a high-SBE material such as feldspar, which has been predicted to be abundant on the Mercury's surface.

Rosemary M. Killen↗
DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Enhanced electrochemical performance and extended cycling of resorcinol-formaldehyde derived N-doped carbon xerogel for alkali metal-ion (Li/Na/K) batteries

Resorcinol formaldehyde-derived carbon xerogel (RFC) is a versatile material with tuneable properties, synthesized through a simple sol-gel method. This study presents nitrogen-doped RF carbon xerogel (N-RFC) with 11.8 at% nitrogen doping, offering a microporous architecture ideal for alkali metal-ion (Li, Na, K) batteries. The porous N-doped framework enhances electrochemical performance by improving ion transport, increasing active storage sites, and significantly boosting metal-ion adsorption, particularly through pyrrolic nitrogen, as revealed by first-principles calculations supported by XPS analysis. N-RFC anodes showed excellent cycling stability, high-capacity retention, and fast charge/discharge capabilities, rendering them suitable for commercial applications. Notably, the N-RFC anode demonstrates high-rate long-term cycling stability, retaining its capacity of 83.5 % (188 mAh/g at 2 C-rate) and 50 % (133 mAh/g at 1250 mA/g) over 1000 cycles for Li and Na-ion batteries, respectively, favorable for commercial battery applications. Additionally, N-RFC demonstrates a reversible capacity of 120 mAh/g after 394 cycles with a retention of 82 % for K-ion batteries. The ability of the material to accommodate larger ions like Na + and K + further emphasizes its versatility and potential application in diverse alkali metal-ion battery systems.

25 ENERGY STORAGE↗
DOE OSTI2024

A molecular view of peptoid-induced acceleration of calcite growth

The extensive deposits of calcium carbonate (CaCO 3 ) generated by marine organisms constitute the largest and oldest carbon dioxide (CO 2 ) reservoir. These organisms utilize macromolecules like peptides and proteins to facilitate the nucleation and growth of carbonate minerals, serving as an effective method for CO 2 sequestration. However, the precise mechanisms behind this process remain elusive. In this study, we report the use of sequence-defined peptoids, a class of peptidomimetics, to achieve the accelerated calcite step growth kinetics with the molecular level mechanistic understanding. By designing peptoids with hydrophilic and hydrophobic blocks, we systematically investigated the acceleration in step growth rate of calcite crystals using in situ atomic force microscopy (AFM), varying peptoid sequences and concentrations, CaCO 3 supersaturations, and the ratio of Ca 2+ / HCO 3 − . Mechanistic studies using NMR, three-dimensional fast force mapping (3D FFM), and isothermal titration calorimetry (ITC) were conducted to reveal the interactions of peptoids with Ca 2+ and HCO 3 − ions in solution, as well as the effect of peptoids on solvation and energetics of calcite crystal surface. Our results indicate the multiple roles of peptoid in facilitating HCO 3 − deprotonation, Ca 2+ desolvation, and the disruption of interfacial hydration layers of the calcite surface, which collectively contribute to a peptoid-induced acceleration of calcite growth. These findings provide guidelines for future design of sequence-specific biomimetic polymers as crystallization promoters, offering potential applications in environmental remediation (such as CO 2 sequestration), biomedical engineering, and energy storage where fast crystallization is preferred.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Cometary MHD and chemistry

An MHD and chemical comet-coma model was developed, applying the computer program of Huebner (1985) for the detailed chemical evolution of a spherically expanding coma and the program of Schmidt and Wegman (1982) and Wegman (1987) for the MHD flow of plasma and magnetic field in a comet to the Giotto-mission data on the ion abundances measured by the HIS ion mass spectrometer. The physics and chemistry of the coma are modeled in great detail, including photoprocesses, gas-phase chemical kinetics, energy balance with a separate electron temperature, multifluid hydrodynamics with a transition to free molecular flow, fast-streaming atomic and molecular hydrogen, counter and cross streaming of the ionized species relative to the neutral species in the coma-solar wind interaction region with momentum exchange by elastic collisions, mass-loading through ion pick-up, and Lorentz forces of the advected magnetic field. The results, both inside and outside of the contact surface, are discussed and compared with the relevant HIS ion mass spectra.

Wegmann, R.↗
NASA NTRS2000

Sub-Optical Lithography With Nanometer Definition Masks

Nanometer feature size lithography represents a major paradigm shift for the electronics and micro-electro-mechanical industries. In this paper, we discuss the capacity of dynamic focused reactive ion beam (FIB) etching systems to undertake direct and highly anisotropic erosion of thick evaporated gold coatings on boron-doped silicon X-ray mask membranes. FIB offers a new level of flexibility in micro fabrication, allowing for fast fabrication of X-ray masks, where pattern definition and surface alteration are combined in the same step which eliminates the whole lithographic process, in particular resist, resist development, electro-deposition and resist removal. Focused ion beam diameters as small as 7 nm can be obtained enabling fabrication well into the sub-20 nm regime. In preliminary demonstrations of this X-ray mask fabrication technique 22 nm width lines were milled directly through 0.9 microns of gold and a miniature mass spectrometer pattern was milled through over 0.5 microns of gold. Also presented are the results of the shadow printing, using the large depth of field of synchrotron high energy parallel X-ray beam, of these and other sub-optical defined patterns in photoresist conformally coated over surfaces of extreme topographical variation. Assuming that electronic circuits and/or micro devices scale proportionally, the surface area of devices processed with X-ray lithography and 20 nm critical dimension X-ray masks would be 0.5% that of contemporary devices (350 nm CD). The 20 CD mask fabrication represents an initial effort - a further factor of three reduction is anticipated which represents a further order-of-magnitude reduction in die area.

Hartley, Frank T.↗
DOE OSTI2026

Towards a theoretical understanding of excitonic properties of phthalocyanine thin films. I. Low-temperature exciton absorption spectra

Phthalocyanine (Pc)-based molecular thin films have emerged in recent years as a promising class of organic semiconductor materials for optoelectronic applications owing to their long exciton coherence length and fast exciton diffusion. However, the dependence of their exciton properties on the dimensionality and thermodynamic conditions, presence of metal ions, and effects of chemical modifications to the PC systems is not yet fully understood. As a first step towards a more comprehensive theoretical understanding of the excitonic properties of Pc thin films, we model their low-temperature exciton absorption spectra by employing the Frenkel Hamiltonian. The latter is derived from quantum-chemical estimates of site energies and exciton–exciton couplings. The predicted exciton absorption spectra of octabutoxy phthalocyanine (H 2 OBPc) is found to be strongly dependent on the dimensionality of the model as well as the distance cutoff for including the monomer–monomer exciton coupling. We also caution that the widely used dipole–dipole approximation could substantially overestimate the excitonic coupling between different monomers compared to a more accurate evaluation using the respective transition densities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoinjector Generation of High-Charge Magnetized Beams for Electron-Cooling Applications

The recently announced Electron-Ion Collider (EIC), to be built at Brookhaven National Laboratory, will collide high-energy ion-beams and electron beams to pursue nuclear physics research on quark-gluon plasma's. The facility performances (luminosity) would be improved if the ion-beam emittance degradation is mitigated via a phase-space-cooling technique. One potential cooling method uses a bright electron beam to cool the ion beams. The cooling rate for this electron-cooling method depends on the transverse emittance of the cooling electron beam and could benefit from using a beam with significant canonical angular momentum dubbed as a magnetized beam. This research focuses on simulation and experimental generation and characterization of high charge magnetized electron beams with parameters comparable to those required for electron cooling at an electron-ion collider. The experiment uses the 50-MeV photo-injector available at the Fermilab Accelerator Science and Technology (FAST) Facility. The measurements are benchmarked against simulations.

43 PARTICLE ACCELERATORS↗
NASA NTRS1972

Molecular beam simulation of planetary atmospheric entry: Some recent results

Molecular beam sources for producing fast beams containing CO2 and atomic oxygen are discussed. Results pertinent to the design and calibration of mass spectrometer ion source for measurement of the Martian atmosphere during the free molecule portion of the entry trajectory are also presented. The shortcomings and advantages of the simulation technique are discussed. It is shown that an open cavity configuration retains sensitivity to atomic oxygen, provides reasonable signal enhancement from the stagnation effect, is not highly sensitive to pitch and yaw effects, and presents no unforeseen problems in measuring CO2 or atomic oxygen. The simulation techniques used provide assistance in designing, developing, and (potentially) in testing and calibrating the required flight instrument.

French, J. B.↗
NASA NTRS1973

Absorption of a laser light pulse in a dense plasma.

An experimental study of the absorption of a laser light pulse in a transient, high-density, high-temperature plasma is presented. The plasma is generated around a metallic anode tip by a fast capacitive discharge occurring in vacuum. The amount of transmitted light is measured for plasmas made of different metallic ions in the regions of the discharge of high electronic density. Variation of the transmission during the laser pulse is also recorded. Plasma electrons are considered responsible for the very high absorption observed.

Mehlman-Balloffet, G.↗
NASA NTRS1995

VLF waves in the foreshock

Plasma waves observed in the VLF range upstream of planetary bow shocks not only modify the particle distributions, but also provide important information about the acceleration processes that occur at the bow shock. Electron plasma oscillations observed near the tangent field line in the electron foreshock are generated by electrons reflected at the bow shock through a process that has been referred to as Fast Fermi acceleration. Fast Fermi acceleration is the same as shock-drift acceleration, which is one of the mechanisms by which ions are energized at the shock. We have generated maps of the VLF emissions upstream of the Venus bow shock, using these maps to infer properties of the shock energization processes. We find that the plasma oscillations extend along the field line up to a distance that appears to be controlled by the shock scale size, implying that shock curvature restricsts the flux and energy of reflected electrons. We also find that the ion acoustic waves are observed in the ion foreshock, but at Venus these emissions are not detected near the ULF forshock boundary. Through analogy with terrestrial ion observations, this implies that the ion acoustic waves are not generated by ion beams, but are instead generated by diffuse ion distributions found deep within the ion foreshock. However, since the shock is much smaller at Venus, and there is no magnetosphere, we might expect ion distributions within the ion foreshock to be different than at the Earth. Mapping studies of the terrestrial foreshock similar to those carried out at Venus appear to be necessary to determine if the inferences drawn from Venus data are applicable to other foreshocks.

Strangeway, R. J.↗