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DOE OSTI2021

Recovering Density Fields inside Quasar Proximity Zones at z ~ 6

The matter density field at z ~ 6 is very challenging to probe. One of the traditional probes of the low density intergalactic medium that works successfully at lower redshifts is the Lyα forest in quasar spectra. However, at the end of reionization, the residual neutral hydrogen usually creates saturated absorption, thus much of the information about the gas density is lost. Luckily, in a quasar proximity zone, the ionizing radiation is exceptionally intense, thus creating a large region with nonzero transmitted flux. In this study we use the synthetic spectra from simulations to investigate how to recover the density fluctuations inside the quasar proximity zones. We show that, under ideal conditions, the density can be recovered accurately with a small scatter. We also discuss how systematics such as the quasar continuum fitting and reionization models affect the results. This study shows that by analyzing the absorption features inside quasar proximity zones we can potentially constrain quasar properties and the environments they reside in.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2011

A Generalised Porosity Formalism for Isotropic and Anisotropic Effective Opacity and its Effects on X-ray Line Attenuation in Clumped O Star Winds

We present a generalised formalism for treating the porosity-associated reduction in continuum opacity that occurs when individual clumps in a stochastic medium become optically thick. As in previous work, we concentrate on developing bridging laws between the limits of optically thin and thick clumps. We consider geometries resulting in either isotropic or anisotropic effective opacity, and, in addition to an idealised model in which all clumps have the same local overdensity and scale, we also treat an ensemble of clumps with optical depths set by Markovian statistics. This formalism is then applied to the specific case of bound-free absorption of X- rays in hot star winds, a process not directly affected by clumping in the optically thin limit. We find that the Markov model gives surprisingly similar results to those found previously for the single clump model, suggesting that porous opacity is not very sensitive to details of the assumed clump distribution function. Further, an anisotropic effective opacity favours escape of X-rays emitted in the tangential direction (the venetian blind effect), resulting in a bump of higher flux close to line centre as compared to profiles computed from isotropic porosity models. We demonstrate how this characteristic line shape may be used to diagnose the clump geometry, and we confirm previous results that for optically thick clumping to significantly influence X-ray line profiles, very large porosity lengths, defined as the mean free path between clumps, are required. Moreover, we present the first X-ray line profiles computed directly from line-driven instability simulations using a 3-D patch method, and find that porosity effects from such models also are very small. This further supports the view that porosity has, at most, a marginal effect on X-ray line diagnostics in O stars, and therefore that these diagnostics do indeed provide a good clumping insensitive method for deriving O star mass-loss rates.

Sundqvist, Jon O.↗

NASA NTRS2002

A Generalised Porosity Formalism for Isotropic and Anisotropic Effective Opacity and Its Effects on X-ray Line Attenuation in Clumped O Star Winds

generalised↗

DOE OSTI2024

A multiscale model to understand the interface chemistry, contacts, and dynamics during lithium stripping

A reversible Li-metal electrode, paired with a solid electrolyte, is critical for attaining higher energy density and safer batteries beyond the current lithium-ion cells. A stable stripping process may be even harder to attain as the stripping process will remove Li-atoms from the surface, and naturally reduce surface contact area, if not self-corrected by other mechanisms, such as diffusion and plastic deformation under an applied external stack pressure. Here, we capture these mechanisms occurring at multiple length- and time- scales, i.e., interface interactions, vacancy hopping, and plastic deformation, by integrating density functional theory (DFT) simulations, kinetic Monte Carlo (KMC), and continuum finite element method (FEM). By assuming the self-affine nature of multiscale contacts, we predict the steady-state contact area as a function of stripping current density, interface wettability, and stack pressure. We further estimate the exponential increase of overpotential due to contact area loss to maintain the same stripping current density. We demonstrate that a lithiophilic interface requires less stack pressure to reach the same steady-state contact area fraction than a lithiophobic interface. A “tolerable steady-state” contact area loss for maintaining stable stripping is estimated at 20 %, corresponding to a 10 % increase in overpotential. To constrain contact loss within the tolerance, the required stack pressure is 0.1, 0.5, and 2 times the yield strength of lithium metal for three distinct interfaces, lithiophilic Li/lithium oxide(Li2O), Li/lithium lanthanum zirconium oxide(LLZO), and lithiophoblic Li/lithium fluoride(LiF), respectively. The modeling results agree with experiments on the impact of the stack pressure quantitatively, while the discrepancy in stripping rate sensitivity is attributed to the simplifying interface interaction in our simulations. Overall, this multiscale simulation framework demonstrates the importance of electrochemical-mechanical coupling in understanding the dynamics of the Li/SE interface during stripping.

Feng, Min↗

NASA NTRS2003

The Ionized Gas and Nuclear Environment in NGC 3783: Variability and Modeling of the 900 ks CHANDRA Spectrum - IV

We present a detailed analysis of the 900 ks spectrum of NGC3783 obtained by Chandra in 2000-2001 (Kaspi et al. 2002). We split the data in various ways to look for time dependent and luminosity dependent spectral variations. This analysis, the measured equivalent widths of a large number of X-ray lines, and our photoionization calculations, lead us to the following conclusions: 1) NGC 3783 fluctuated in luminosity, by a factor N 1.5, during individual 170 ks observations. The fluctuations were not associated with significant spectral variations. 2) On a longer time scale, of 20-120 days, we discovered two very different spectral shapes that are noted the high state and the low state spectra. The observed changes between the two can be described as the appearance and disappearance of a soft continuum component. The spectral variations are not related, in a simple way, to the brightening or the fading of the short wavelength continuum, as observed in other objects. NGC3783 seems to be the first AGN to show this unusual behavior. 3) The appearance of the soft continuum component is consistent with beeing the only spectral variation and there is no need to invoke changes in the absorber s opacity. In particular, all absorption lines with reliable measurements show the same equivalent width, within the observational uncertainties, during high and low states. 4) Photoionization model calculations show that a combination of three ionization components, each split into two kinematic components, explain very well the intensity of almost all absorption lines and the bound-free absorption. The components span a large range of ionization and a total column of about 3 x 10(exp 22) per square centimeter Moreover, all components are thermally stable and are situated on the vertical branch of the stability curve.. This means that they are in pressure equilibrium and perhaps occupy the same volume of space. This is the first detection of such a multi-component equilibrium gas in AGN. 5) The only real discrepancy between the model and the observations is the wavelength of the iron M-shell UTA feature. This is most likely due to an underestimation of the dielectronic recombination O VI and discuss its possible origin. 6) The lower limit on the distance of the absorbing gas in NGC3783 is between 0.2 and 3.2 pc, depending of the specific ionization component. The constant pressure assumption imposes an upper limit of about 25 pc on the distance of the least ionized gas from the central sourec.

Netzer, Hagai↗

NASA NTRS2022

X-ray Polarization Detection of Cassiopeia A with IXPE

We report on a ∼5σ detection of polarized 3–6 keV X-ray emission from the supernova remnant Cassiopeia A (Cas A) with the Imaging X-ray Polarimetry Explorer (IXPE). The overall polarization degree of 1.8% ± 0.3% is detected by summing over a large region, assuming circular symmetry for the polarization vectors. The measurements imply an average polarization degree for the synchrotron component of ∼2.5%, and close to 5% for the X-ray synchrotron-dominated forward shock region. These numbers are based on an assessment of the thermal and nonthermal radiation contributions, for which we used a detailed spatial-spectral model based on Chandra X-ray data. A pixel-by-pixel search for polarization provides a few tentative detections from discrete regions at the ∼ 3σ confidence level. Given the number of pixels, the significance is insufficient to claim a detection for individual pixels, but implies considerable turbulence on scales smaller than the angular resolution. Cas A's X-ray continuum emission is dominated by synchrotron radiation from regions within ≲1017 cm of the forward and reverse shocks. We find that (i) the measured polarization angle corresponds to a radially oriented magnetic field, similar to what has been inferred from radio observations; (ii) the X-ray polarization degree is lower than in the radio band (∼5%). Since shock compression should impose a tangential magnetic-field structure, the IXPE results imply that magnetic fields are reoriented within ∼1017 cm of the shock. If the magnetic-field alignment is due to locally enhanced acceleration near quasi-parallel shocks, the preferred X-ray polarization angle suggests a size of 3 × 1016 cm for cells with radial magnetic fields.

Polarimetry↗

NASA NTRS1998

HST Spatially Resolved Spectra of the Accretion Disc and Gas Stream of the Nova-Like Variable UX Ursae Majoris

Time-resolved eclipse spectroscopy of the nova-like variable UX UMa obtained with the Hubble Space Telescope/Faint Object Spectrograph (HST/FOS) on 1994 August and November is analysed with eclipse mapping techniques to produce spatially resolved spectra of its accretion disk and gas stream as a function of distance from the disk centre. The inner accretion disk is characterized by a blue continuum filled with absorption bands and lines, which cross over to emission with increasing disk radius, similar to that reported at optical wavelengths. The comparison of spatially resolved spectra at different azimuths reveals a significant asymmetry in the disk emission at ultraviolet (UV) wavelengths, with the disk side closest to the secondary star showing pronounced absorption by an 'iron curtain' and a Balmer jump in absorption. These results suggest the existence of an absorbing ring of cold gas whose density and/or vertical scale increase with disk radius. The spectrum of the infalling gas stream is noticeably different from the disc spectrum at the same radius suggesting that gas overflows through the impact point at the disk rim and continues along the stream trajectory, producing distinct emission down to 0.1 R(sub LI). The spectrum of the uneclipsed light shows prominent emission lines of Lyalpha, N v lambda1241, SiIV Lambda 1400, C IV Lambda 1550, HeII Lambda 1640, and MgII Lambda 2800, and a UV continuum rising towards longer wavelengths. The Balmer jump appears clearly in emission indicating that the uneclipsed light has an important contribution from optically thin gas. The lines and optically thin continuum emission are most probably emitted in a vertically extended disk chromosphere + wind. The radial temperature profiles of the continuum maps are well described by a steady-state disc model in the inner and intermediate disk regions (R greater than or equal to 0.3R(sub LI) ). There is evidence of an increase in the mass accretion rate from August to November (from V = 10 (exp -8.3 +/-0.1) to 10(exp -8.1 +/- 0.1 solar mass yr(exp -1)), in accordance with the observed increase in brightness. Since the UX UMA disc seems to be in a high mass accretion, high-viscosity regime in both epochs, this result suggests that the mass transfer rate of UX UMA varies substantially (approximately equal to 50 per cent) on time-scales of a few months. It is suggested that the reason for the discrepancies between the prediction of the standard disk model and observations is not an inadequate treatment of radiative transfer in the disc atmosphere, but rather the presence of addition important sources of light in the system besides the accretion disk (e.g., optically thin contiuum emission from the disk wind and possible absorption by circumstellar cool gas).

Baptista, Raymundo↗

NASA NTRS1994

A hydrodynamic approach to cosmology: The mixed dark matter cosmological scenario

We compute the evolution of spatially flat, mixed cold and hot dark matter models containing both baryonic matter and two kinds of dark matter. Hydrodynamics is treated with a highly developed Eulerian hydrodynamic code (see Cen 1992). A standard particle-mesh (PM) code is also used in parallel to calculate the motion of the dark matter components. We adopt the following parameters: h equivalent to (sub 0)/100 km/s Mpc(exp -1) = 0.5, OMEGA(sub C) = 0.3, and OMEGA(sub B) = 0.06, with amplitude of the perturbation spectrum fixed by the Cosmic Background Explorer Satellite (COBE) Dark Matter Radiation (DMR) measurements (Smoot et al. 1992) being sigma (sub 8) = 0.67. Four different boxes are simulated with box sizes of L = (64, 16, 4, 1) h(exp -1) Mpc, respectively, the two small boxes providing good resolution but little valid information due to absence of large-scale power. We use 128(exp 3) approximate 10(exp 6.3) baryonic cells, 128(exp .3) cold dark matter particles, and 2 x 128(exp 3) hot dark matter particles. In addition to the dark matter we follow separately six baryonic species (H, H(+), He, He(+), He(++), e(-)) with allowance for both (nonequilibrium) collisional and radiative ionization in every cell. The background radiation field is also followed in detail with allowance made for both continuum and line processes, to allow nonequilibrium heating and cooling processes to be followed in detail. The mean final Zeldovich-Sunyaev y parameter is estimated to be y Bar = (5.4 + or - 2.7) x 10(exp -7) below currently attainable observations, with a rms fluctuation of approximately delta bar y = (0.6 + or - 3.0) x 10(exp -7) on arcminute scales. The rate of galaxy formation peaks at an even later epoch (z approximate 0.3) than in the standard (OMEGA = 1, sigma sub 8 = 0.67) cold dark matter (CDM) model (z approximate 0.5) and, at a redshift of z = 4, is nearly a factor of 100 lower than for the CDM model with the same value of sigma sub 8. With regard to mass function, the smallest objects are stabilized against collapse by thermal energy: the mass-weighted mass spectrum has a broad peak in the vicinity of M(sub B) = 10(exp 9.5) solar mass with a reasonable fit to the Schechter luminosity function if the ratio of baryon mass to blue light is approximately 4. In addition, one very large PM simulation was made in a box with size (320 h(exp - 1) Mpc) containing 3 x 200(exp 3) = 10(exp 7.4) particles. Utilizing this simulation we find that the model yields a cluster mass function which is about a factor of 4 higher than observed, but a cluster-cluster correlation length marginally lower than observed, but that both are closer to observations than in the (COBE) normalized CDM model. The one-dimensional pairwise velocity dispersion is 605 + or - 8 km/s at 1/h separation, lower than that of the DCM model normalized to COBE, but still significant higher than observations (Davis & Peebles 1983). A plausible velocity bias b(sub v) = 0.8 + or - 0.1 on this scale will reduce but not remove the discrepancy. The velocity auto-correlat ion function has a coherence length of 40/h Mpc, which is somewhat lower than the observed counterpart. In all these respects the model would be improved by decreasing the cold fraction of the dark OMEGA(sub CDM)/ (OMEGA(sub CDM) + OMEGA(sub HDB). But formation of galaxies and clusters of galaxies is much later in this model than in COBE-normalized CDM, perhaps too late. To improve on these constraints a larger ratio of OMEGA(sub CDM)/ (OMEGA(sub CDM) + OMEGA(sub HDM)) is required than the value of 0.67 adopted here. It does not seem possible to find a value for this ratio which would satisfy all tests. Overall, the model is similar both on large and intermediate scales to the standard CDM model normalized to the same value of sigma(sub B), but the problem with regard to late formation of galaxies is more severe in this model than in that CDM model. Adding hot dark matter, significantly improves the ability of the COBE-normalized CDM scenario to fit existing observations, but the model is in fact not as good as the CDM model with the same sigma(sub 8) and is still probably unsatisfactory with regard to several critical tests.

Cen, Renyue↗

NASA NTRS1986

Ultraviolet spectrophotometry of three LINERs

Three galaxies known to be LINERs were observed spectroscopically in the ultraviolet in an attempt to detect the presumed nonthermal continuum source thought to be the source of photoionization in the nuclei. NGC 4501 was found to be too faint for study with the IUE spectrographs, while NGC 5005 had an extended ultraviolet light profile. Comparison with the optical light profile of NGC 5005 indicates that the ultraviolet source is distributed spatially in the same manner as the optical starlight, probably indicating that the ultraviolet excess is due to a component of hot stars in the nucleus. These stars contribute detectable absorption features longward of 2500 A; together with optical data, the IUE spectra suggest a burst of star formation about 1 billion yr ago, with a lower rate continuing to produce a few OB stars. In NGC 4579, a point source contributing most of the ultraviolet excess is found that is much different than the optical light distribution. Furthermore, the ultraviolet to X-ray spectral index in NGC 4579 is 1.4, compatible with the UV to X-ray indices found for samples of Seyfert galaxies. This provides compelling evidence for the detection of the photoionizing continuum in NGC 4579 and draws the research fields of normal galaxies and active galactic nuclei closer together. The emission-line spectrum of NGC 4579 is compared with calculations from a photoionization code, CLOUDY, and several shock models. The photoionization code is found to give superior results, adding to the increasing weight of evidence that the LINER phenomenon is essentially a scaled-down version of the Seyfert phenomenon.

Goodrich, R. W.↗

DOE OSTI2023

Two Large-Scale Meteorological Patterns are Associated with Short-Duration Dry Spells in the Northeastern United States

Large-scale meteorological pattern (LSMP)–based analysis is used in a novel way to understand meteorological conditions before and during short-duration dry spells over the northeastern United States. These LSMPs are useful to assess models and select better-performing models for future projections. Dry-spell events are identified from histograms of consecutive dry days below a daily precipitation threshold. Events lasting 12 days or longer, which correspond to ~10% of dry-spell events, are examined. The 500-hPa stream-function anomaly fields for the first 12 days of each event are time averaged, and k -means clustering is applied to isolate the dry-spell-related LSMPs. The first cluster has a strong low pressure anomaly over the Atlantic Ocean, southeast of the region, and is more common in winter and spring. The second cluster has strong high pressure over east-central North America and is most common during autumn. Over the region, both clusters have negative specific humidity anomalies, negative integrated vapor transport from the north, and subsidence associated with a midlatitude jet stream dipole structure that reinforces upper-level convergence. Subsidence is supported by cold-air advection in the first cluster and the location on the east side of the lower-level high pressure in the second cluster. Extratropical cyclone storm tracks are generally shifted southward of the region during the dry spells. Individual events lie on a continuum between two distinct clusters. These clusters have similar local, but different remote, properties. Although dry spells occur with greater frequency during drought months, most dry spells occur during nondrought months. Significance Statement: This study examines the large-scale weather patterns and meteorological conditions associated with dry-spell events lasting at least 2 weeks while affecting the northeastern United States. A statistical approach groups events together on the basis of similar atmospheric features. We find two distinct sets of patterns that we call large-scale meteorological patterns. These patterns reduce moisture, foster localized sinking, and shift the storm track southward along the Atlantic seaboard, all of which reduce precipitation. Besides greater understanding, knowing the meteorological patterns during short-term dryness in the region provides an important tool to assess how well atmospheric models reproduce these specific patterns. More dry spells occur in non-drought months than in drought months, which means that dry spells can occur without preexisting drought conditions.

58 GEOSCIENCES↗

DOE OSTI2022

Deep learning-based quasi-continuum theory for structure of confined fluids

Predicting the structural properties of water and simple fluids confined in nanometer scale pores and channels is essential in, for example, energy storage and biomolecular systems. Classical continuum theories fail to accurately capture the interfacial structure of fluids. In this work, we develop a deep learning-based quasi-continuum theory (DL-QT) to predict the concentration and potential profiles of a Lennard-Jones (LJ) fluid and water confined in a nanochannel. The deep learning model is built based on a convolutional encoder–decoder network (CED) and is applied for high-dimensional surrogate modeling to relate the fluid properties to the fluid–fluid potential. The CED model is then combined with the interatomic potential-based continuum theory to determine the concentration profiles of a confined LJ fluid and confined water. Further, we show that the DL-QT model exhibits robust predictive performance for a confined LJ fluid under various thermodynamic states and for water confined in a nanochannel of different widths. The DL-QT model seamlessly connects molecular physics at the nanoscale with continuum theory by using a deep learning model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Predicting the Influence of Nano-Scale Material Structure on the In-Plane Buckling of Orthotropic Plates

A multi-scale analysis of the structural stability of a carbon nanotube-polymer composite material is developed. The influence of intrinsic molecular structure, such as nanotube length, volume fraction, orientation and chemical functionalization, is investigated by assessing the relative change in critical, in-plane buckling loads. The analysis method relies on elastic properties predicted using the hierarchical, constitutive equations developed from the equivalent-continuum modeling technique applied to the buckling analysis of an orthotropic plate. The results indicate that for the specific composite materials considered in this study, a composite with randomly orientated carbon nanotubes consistently provides the highest values of critical buckling load and that for low volume fraction composites, the non-functionalized nanotube material provides an increase in critical buckling stability with respect to the functionalized system.

Gates, Thomas S.↗

NASA NTRS2006

Multiscale Analysis of Delamination of Carbon Fiber-Epoxy Laminates with Carbon Nanotubes

A multi-scale analysis is presented to parametrically describe the Mode I delamination of a carbon fiber/epoxy laminate. In the midplane of the laminate, carbon nanotubes are included for the purposes of selectively enhancing the fracture toughness of the laminate. To analyze carbon fiber epoxy carbon nanotube laminate, the multi-scale methodology presented here links a series of parameterizations taken at various length scales ranging from the atomistic through the micromechanical to the structural level. At the atomistic scale molecular dynamics simulations are performed in conjunction with an equivalent continuum approach to develop constitutive properties for representative volume elements of the molecular structure of components of the laminate. The molecular-level constitutive results are then used in the Mori-Tanaka micromechanics to develop bulk properties for the epoxy-carbon nanotube matrix system. In order to demonstrate a possible application of this multi-scale methodology, a double cantilever beam specimen is modeled. An existing analysis is employed which uses discrete springs to model the fiber bridging affect during delamination propagation. In the absence of empirical data or a damage mechanics model describing the effect of CNTs on fracture toughness, several tractions laws are postulated, linking CNT volume fraction to fiber bridging in a DCB specimen. Results from this demonstration are presented in terms of DCB specimen load-displacement responses.

Riddick, Jaret C.↗

DOE OSTI2024

High-Fidelity Accelerated Design of High-performance Electrochemical Systems

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. To accelerate this process, our team has developed the AutoMat platform. AutoMat can accelerate development of new electrochemical materials along two avenues: first, automated input generation and management of simulations at multiple lengthscales as well as “handoff” of outputs from one lengthscale as inputs to the next; and second, replacement of the most computationally intensive simulation processes with machine-learned surrogate models. The crux of our team’s effort was not “reinventing the wheel” by developing entirely new techniques, but rather building a “superhighway” that allows existing state-of-the-art techniques to run faster and more smoothly than before. AutoMat can utilize tools spanning from first-principles quantum chemistry computations to automated robotic experimentation, and is driven by design space search techniques to reduce the number of iterations through the full simulation loop by rapidly targeting promising regions of design spaces such as single-atom alloy catalysts or blends of liquid electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2020

Final Technical Report for the SciDAC Center for the Study of Plasma Microturbulence

This final technical report for the SciDAC Center for the Study of Plasma Microturbulence documents contributions from MIT to the project over the period of the award (February 15, 2011 to February 14, 2020). This project focused on the development of neoclassical and gyrokinetic simulation capabilities relevant for the description of particle, momentum and energy transport in tokamak fusion plasmas. Extensive validation against experimental results from Alcator C-Mod and DIII-D experiments was performed. Overall areas of emphasis included gyrokinetic simulations, experiments, and observation of density gradient driven Trapped Electron Mode (TEM) turbulence relevant to burning plasmas; theory and gyrokinetic simulations of the parametric variation of the nonlinear upshift of the TEM critical density gradient; identification of a new mechanism for the isotope effect due to density gradient driven TEM turbulence; new synthetic diagnostics based on full-wave simulations which enabled unprecedented agreement between gyrokinetic simulations and measured fluctuation spectra with and without strong electron heating; development of new continuum pedestal neoclassical and turbulence codes; formulation and implementation of the first gyrokinetic exact Fokker-Planck collision operator in gyrokinetic turbulence simulations; development of new spectral approaches in velocity space for highly efficient treatments of collisions; new model collision operators implemented in the discontinuous Galerkin gyrokinetic edge turbulence code GKEYLL; and a new model and spectral code to study the interaction of ion- and electron-scale turbulence, which will serve as an efficient test-bed for multi-rate and multi-scale methods. These fundamental advances contribute to the development of a validated, predictive capability for turbulent and collisional particle, momentum and energy transport in both the core and edge of magnetically confined fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Halo Nuclei from Ab Initio Nuclear Theory

A realistic description of halo nuclei, characterized by low-lying breakup thresholds, requires a proper treatment of continuum effects. We have developed an ab initio approach, the No-Core Shell Model with Continuum (NCSMC), capable of describing both bound and unbound states in light nuclei in a unified way. With chiral two- and three-nucleon interactions as the only input, we can predict the structure and dynamics of halo and other light nuclei and, by comparing to available experimental data, test the quality of chiral nuclear forces. We review NCSMC calculations of weakly bound states and resonances of the exotic halo nuclei 6He, 8B, 11Be, and 15C. For the latter, we discuss its production in the capture reaction 14C(n,𝛾 )15C. We highlight the challenges of a description of 6He as a Borromean n-n-4He system. Finally, we present our calculations of excited states in 10Be exhibiting a one-neutron halo structure and a large scale No-Core Shell Model investigation of 11Li as a precursor of a full n-n-9Li NCSMC study.

Navrátil, Petr↗

DOE OSTI2020

Electrode roughness dependent electrodeposition of sodium at the nanoscale

Na metal is an attractive anode material for rechargeable Na ion batteries, however, the dendritic growth of Na can cause serious safety issues. Along with modifications of solid-electrolyte interphase (SEI), engineering the electrode has been reported to be effective in suppressing Na dendritic growth, likely by reducing localized current density accumulation. However, fundamental understanding of Na growth at the nanoscale is still limited. Here, we report an in-situ study of Na electrodeposition in electrochemical liquid cells with the electrodes in different surface roughness, e.g., flat or sharp curvature. Real time observation using transmission electron microscopy (TEM) reveals the Na electrodeposition with remarkable details. Relatively large Na grains (in the micrometer scale) are achieved on the flat electrode surface. The local SEI thickness variations impact the growth rate, thus the morphology of individual grains. In contrast, small Na grains (in tens of nanometers) grow explosively on the electrode at the point with sharp curvature. The newly formed Na grains preferentially deposit at the base of existing grains close to the electrode. Further studies using continuum-based computational modeling suggest that the growth mode of an alkali metal (e.g. Na) is strongly influenced by the transport properties of SEI. Our direct observation of Na deposition in combination with the theoretical modeling provides insights for comprehensive understanding of electrode roughness and SEI effects on Na electrochemical deposition.

25 ENERGY STORAGE↗

DOE OSTI2025

Advancing material modeling in hydrocodes using a concurrent finite-element and molecular dynamics multiscale framework

We present a multiscale simulation framework that couples the finite-element method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions.

Computer science↗