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DOE OSTI2021

Replication Data for: Formation of a Ti-Cu(111) single atom alloy: Structure and CO binding

The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Multiscale modeling for high burnup structure formation and associated pulverization

This report summarizes the lower length scale modeling work performed in the fiscal year 2023 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstrutural evolution and associated pulverization criteria in the high burnup regions. This year, the resolution mechanisms within the cluster dynamics code has been updated and it influence on the bubble growth in HBS regions at the mesoscale is studied. To improve the accuracy of phase-field models of fission gas bubble growth, a new Helmholtz free energy for high-density Xe gas is derived from a virial equation of state. Two previously used strategies for representing net vacancy production in phase-field models of fission gas bubble growth are compared with each other and with analytical models of bubble growth. The vacancy source only model is found to be more convenient to parameterize realistically compared with the vacancy source+sink model. Furthermore, the phase-field-fracture simulation have been performed using MD- informed failure stress values and realistic HBS structure obtained from the phase-field simulations. We also present the uncertainty bands on prediction of the critical stress to account for the effect of the lower length scale variabilities on the failure criteria at the mesoscale. It is observed that pulverization may occur in partially restructured regions with restructuring fraction as low as 17%. In light of this, an update to the BISON’s pulverization criteria is recommended.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Dynamic Manipulation in Piezoresponse Force Microscopy: Creating Nonequilibrium Phases with Large Electromechanical Response

We discuss how domain walls and topological defects in ferroelectric materials have emerged as a powerful tool for functional electronic devices including memory and logic. Similarly, wall interactions and dynamics underpin a broad range of mesoscale phenomena ranging from giant electromechanical responses to memory effects. Exploring the functionalities of individual domain walls, their interactions, and controlled modifications of the domain structures is crucial for applications and fundamental physical studies. However, the dynamic nature of these features severely limits studies of their local physics since application of local biases or pressures in piezoresponse force microscopy induce wall displacement as a primary response. Here, we introduce an approach for the control and modification of domain structures based on automated experimentation, whereby real-space image-based feedback is used to control the tip bias during ferroelectric switching, allowing for modification routes conditioned on domain states under the tip. This automated experiment approach is demonstrated for the exploration of domain wall dynamics and creation of metastable phases with large electromechanical response.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Vertical Structure of Stratiform Rain During TEFLUN-B and TRMM-LBA as Derived From an Airborne Radar Perspective

The NASA aircraft instrumented with airborne radars overflew a number of stratiform rain systems during the Texas and Florida Underflights Experiment-B TEFLUN-B) and TRMM-LBA (LBA). TEFLUN-B was conducted near Melbourne Florida during late Summer 1998 for validation of the TRMM satellite. LBA was conducted in Rondonia, Brazil in the Amazon region. Key in these campaigns were the ER-2 and DC-8 aircraft, as well as extensive ground-validation networks including the NCAR S-band (S-POL) polarization radar and University of North Dakota Citation II in situ microphysics measurements. This paper compares the vertical structure of precipitation and vertical motions for four cases: 5 September 1998 and 13 August 1998 during TEFLUN-B and 17 February 1999 and 21 February 1999 during LBA. Both these stratiform systems were within close range of the S-POL radar, and were sampled with downlooking radars and radiometers on the ER-2 (and DC-8 during LBA). Emphasis in the paper is on statistics of the vertical hydrometeor profiles, and their relation to the vertical velocity structure deduced from the ER-2 Doppler Radar (EDOP) measurements. These profiles are used to identify whether growth regions exist as would be expected with mesoscale updrafts often associated with stratiform regions. Finally, rain rates in the stratiform rain derived from EDOP and S-POL are compared.

Heymsfield, Gerald M.↗

NASA NTRS2006

The Impact of Microphysics on Intensity and Structure of Hurricanes

During the past decade, both research and operational numerical weather prediction models, e.g. Weather Research and Forecast (WRF) model, have started using more complex microphysical schemes originally developed for high-resolution cloud resolving models (CRMs) with a 1-2 km or less horizontal resolutions. WFW is a next-generation mesoscale forecast model and assimilation system that has incorporated modern software framework, advanced dynamics, numeric and data assimilation techniques, a multiple moveable nesting capability, and improved physical packages. WFW model can be used for a wide range of applications, from idealized research to operational forecasting, with an emphasis on horizontal grid sizes in the range of 1-10 km. The current WRF includes several different microphysics options such as Lin et al. (1983), WSM 6-class and Thompson microphysics schemes. We have recently implemented three sophisticated cloud microphysics schemes into WRF. The cloud microphysics schemes have been extensively tested and applied for different mesoscale systems in different geographical locations. The performances of these schemes have been compared to those from other WRF microphysics options. We are performing sensitivity tests in using WW to examine the impact of six different cloud microphysical schemes on hurricane track, intensity and rainfall forecast. We are also performing the inline tracer calculation to comprehend the physical processes @e., boundary layer and each quadrant in the boundary layer) related to the development and structure of hurricanes.

Tao, Wei-Kuo↗

NASA NTRS2014

Attendee Response to Guiding Questions of the September 2014 DOE Workshop on North Slope of Alaska Priorities

We advocate for several modeling approaches suitable to prove understanding of and capability to model aerosol behavior in nucleating droplets and ice and to model regional cloud systems at the mesoscale. The full complement of data that is ideal for particular study types is increasingly well understood; the ASR ISDAC Science Plan provides an excellent example of listing the data required for each study type targeted by that campaign. Whereas discussion here focused on the microscale and mesoscale, other studies should obviously focus on the regional, seasonal and global scale. When considering ice microphysics alone, laser focus on unconstrained model components could be usefully intensified (e.g., collision-coalescence kernels). Similarly, a focus on boundary layer structure would be deeply valuable to a wide range of model types. The expense of observations motivates efficient planning for observational data sets to support specific study approaches; the concept of closure is often useful (e.g., the surface energy budget).

nucleation↗

DOE OSTI2022

Replication Data for: Decoding reactive structures in dilute alloy catalysts

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Soil temperature extrema recovery rates after precipitation cooling

From a one dimensional view of temperature alone variations at the Earth's surface manifest themselves in two cyclic patterns of diurnal and annual periods, due principally to the effects of diurnal and seasonal changes in solar heating as well as gains and losses of available moisture. Beside these two well known cyclic patterns, a third cycle has been identified which occurs in values of diurnal maxima and minima soil temperature extrema at 10 cm depth usually over a mesoscale period of roughly 3 to 14 days. This mesoscale period cycle starts with precipitation cooling of soil and is followed by a power curve temperature recovery. The temperature recovery clearly depends on solar heating of the soil with an increased soil moisture content from precipitation combined with evaporation cooling at soil temperatures lowered by precipitation cooling, but is quite regular and universal for vastly different geographical locations, and soil types and structures. The regularity of the power curve recovery allows a predictive model approach over the recovery period. Multivariable linear regression models alloy predictions of both the power of the temperature recovery curve as well as the total temperature recovery amplitude of the mesoscale temperature recovery, from data available one day after the temperature recovery begins.

Welker, J. E.↗

NASA NTRS1993

The radiative budgets of a tropical mesoscale convective system during the EMEX-STEP-AMEX experiment. I - Observations. II - Model results

The spatial radiation heating budget associated with tropical mesoscale convective systems (MCSs) is studied and the change of this heating/budget throughout the life cycle of such a cloud system is investigated. The movements of an EMEX 9 cloud cluster are described. The vertical structure of the cluster contains two types of imbedded convection: an upright vertical structure and a pronounced rearward slope with vertical extent of 14.5 km or more and a horizontal scale of about 40 km. The cloud base and cloud top altitude in the stratiform region are of the order of 4.8 km and 15-16 km, respectively. The upward and downward solar flux profiles suggest very little solar heating in these regions. A tropical MCS that occurred during the EMEX Mission 9 is simulated, and the simulation is shown to broadly agree with the observations. The simulation results, which are reported in detail, show how tropical mesoscale cloud systems provide an effective radiative heat source for the tropical atmosphere.

Wong, Takmeng↗

DOE OSTI2020

Changes to the Appearance of Optical Lightning Flashes Observed From Space According to Thunderstorm Organization and Structure

Optical lightning observations from space reveal a wide range of flash structure. Lightning imagers such as the Geostationary Lightning Mapper and Lightning Imaging Sensor measure flash appearance by recording transient changes in cloud top illumination. The spatial and temporal optical energy distributions reported by these instruments depend on the physical structure of the flash and the distribution of hydrometeors within the thundercloud that scatter and absorb the optical emissions. This study reported herein explores how flash appearance changes according to the scale and organization of the parent thunderstorms with a focus on mesoscale convective systems. Clouds near the storm edge are frequently illuminated by large optical flashes that remain stationary between groups. These flashes appear large because their emissions can reflect off the exposed surfaces of nearby clouds to reach the satellite. Large stationary flashes also occur in small isolated thunderstorms. Optical flashes that propagate horizontally, meanwhile, are most frequently observed in electrified stratiform regions where extensive layered charge structures promote lateral development. Highly radiant “superbolts” occur in two scenarios: embedded within raining stratiform regions or in nonraining boundary/anvil clouds where optical emissions can take a relatively clear path to the satellite.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2016

A New Tropical Cyclone Dynamic Initialization Technique Using High Temporal and Spatial Density Atmospheric Motion Vectors and Airborne Field Campaign Data

Background: Initialization of tropical cyclones in numerical weather prediction (NWP) systems is a great challenge: Mass-wind ﬁeld balance; Secondary circulation and heating; Asymmetries. There can be large adjustments in structure and intensity in the ﬁrst 24 hours if the initial vortex is not in balance: Spurious gravity waves; Spin-up (model and physics). Existing mesoscale NWP model TC (Tropical Cyclone) initialization strategies: Bogus vortex, cold start from global analyses; 3DVAR or 4DVAR, possibly with synthetic observations; EnKF (Ensemble Kalman Filter); Dynamic initialization. Dynamic initialization allows vortex to have improved balance and physics spin-up at the initial time (e.g., Hendricks et al. 2013, 2011; Nguyen and Chen 2011; Fiorino and Warner 1981; Hoke and Anthes 1976). Himawari-8 geostationary satellite has capability of continuous imagery (10-minutes) over the full disk: New GOES-R satellites will have same capability. This will allow for unprecedented observations of tropical cyclones. However, current data assimila1on systems are not capable of ingesting such high temporal observations (Atmospheric Mo1on Vectors - AMVs). Hourly AMVs are produced, and thinned to 100-kilometer spacing in the horizontal. An entirely new data assimilation concept is required to utilize these observations.

remote sensing↗

DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗

DOE OSTI2020

How cholesterol stiffens unsaturated lipid membranes

Cholesterol is an integral component of eukaryotic cell membranes and a key molecule in controlling membrane fluidity, organization, and other physicochemical parameters. It also plays a regulatory function in antibiotic drug resistance and the immune response of cells against viruses, by stabilizing the membrane against structural damage. While it is well understood that, structurally, cholesterol exhibits a densification effect on fluid lipid membranes, its effects on membrane bending rigidity are assumed to be nonuniversal; i.e., cholesterol stiffens saturated lipid membranes, but has no stiffening effect on membranes populated by unsaturated lipids, such as 1,2-dioleoyl- sn -glycero-3-phosphocholine (DOPC). This observation presents a clear challenge to structure–property relationships and to our understanding of cholesterol-mediated biological functions. Here, using a comprehensive approach—combining neutron spin-echo (NSE) spectroscopy, solid-state deuterium NMR ( 2 H NMR) spectroscopy, and molecular dynamics (MD) simulations—we report that cholesterol locally increases the bending rigidity of DOPC membranes, similar to saturated membranes, by increasing the bilayer’s packing density. All three techniques, inherently sensitive to mesoscale bending fluctuations, show up to a threefold increase in effective bending rigidity with increasing cholesterol content approaching a mole fraction of 50%. Our observations are in good agreement with the known effects of cholesterol on the area-compressibility modulus and membrane structure, reaffirming membrane structure–property relationships. The current findings point to a scale-dependent manifestation of membrane properties, highlighting the need to reassess cholesterol’s role in controlling membrane bending rigidity over mesoscopic length and time scales of important biological functions, such as viral budding and lipid–protein interactions.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2014

Multiscale Analysis of Structurally-Graded Microstructures Using Molecular Dynamics, Discrete Dislocation Dynamics and Continuum Crystal Plasticity

A multiscale modeling methodology is developed for structurally-graded material microstructures. Molecular dynamic (MD) simulations are performed at the nanoscale to determine fundamental failure mechanisms and quantify material constitutive parameters. These parameters are used to calibrate material processes at the mesoscale using discrete dislocation dynamics (DD). Different grain boundary interactions with dislocations are analyzed using DD to predict grain-size dependent stress-strain behavior. These relationships are mapped into crystal plasticity (CP) parameters to develop a computationally efficient finite element-based DD/CP model for continuum-level simulations and complete the multiscale analysis by predicting the behavior of macroscopic physical specimens. The present analysis is focused on simulating the behavior of a graded microstructure in which grain sizes are on the order of nanometers in the exterior region and transition to larger, multi-micron size in the interior domain. This microstructural configuration has been shown to offer improved mechanical properties over homogeneous coarse-grained materials by increasing yield stress while maintaining ductility. Various mesoscopic polycrystal models of structurally-graded microstructures are generated, analyzed and used as a benchmark for comparison between multiscale DD/CP model and DD predictions. A final series of simulations utilize the DD/CP analysis method exclusively to study macroscopic models that cannot be analyzed by MD or DD methods alone due to the model size.

Saether, Erik↗

DOE OSTI2020

Quantifying redox heterogeneity in single-crystalline LiCoO 2 cathode particles

Active cathode particles are fundamental architectural units for the composite electrode of Li-ion batteries. The microstructure of the particles has a profound impact on their behavior and, consequently, on the cell-level electrochemical performance. LiCoO 2 (LCO, a dominant cathode material) is often in the form of well-shaped particles, a few micrometres in size, with good crystallinity. In contrast to secondary particles (an agglomeration of many fine primary grains), which are the other common form of battery particles populated with structural and chemical defects, it is often anticipated that good particle crystallinity leads to superior mechanical robustness and suppressed charge heterogeneity. Yet, sub-particle level charge inhomogeneity in LCO particles has been widely reported in the literature, posing a frontier challenge in this field. Herein, this topic is revisited and it is demonstrated that X-ray absorption spectra on single-crystalline particles with highly anisotropic lattice structures are sensitive to the polarization configuration of the incident X-rays, causing some degree of ambiguity in analyzing the local spectroscopic fingerprint. To tackle this issue, a methodology is developed that extracts the white-line peak energy in the X-ray absorption near-edge structure spectra as a key data attribute for representing the local state of charge in the LCO crystal. This method demonstrates significantly improved accuracy and reveals the mesoscale chemical complexity in LCO particles with better fidelity. In addition to the implications on the importance of particle engineering for LCO cathodes, the method developed herein also has significant impact on spectro-microscopic studies of single-crystalline materials at synchrotron facilities, which is broadly applicable to a wide range of scientific disciplines well beyond battery research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Efficacy of the Cell Perturbation Method in Large-Eddy Simulations of Boundary Layer Flow over Complex Terrain

A challenge to simulating turbulent flow in multiscale atmospheric applications is the efficient generation of resolved turbulence motions over an area of interest. One approach is to apply small perturbations to flow variables near the inflow planes of turbulence-resolving simulation domains nested within larger mesoscale domains. While this approach has been examined in numerous idealized and simple terrain cases, its efficacy in complex terrain environments has not yet been fully explored. Here, we examine the benefits of the stochastic cell perturbation method (CPM) over real complex terrain using data from the 2017 Perdigão field campaign, conducted in an approximately 2-km wide valley situated between two nearly parallel ridges. Following a typical configuration for multiscale simulation using nested domains within the Weather Research and Forecasting (WRF) model to downscale from the mesoscale to a large-eddy simulation (LES), we apply the CPM on a domain with horizontal grid spacing of 150 m. At this resolution, spurious coherent structures are often observed under unstable atmospheric conditions with moderate mean wind speeds. Results from such an intermediate resolution grid are often nested down for finer, more detailed LES, where these spurious structures adversely affect the development of turbulence on the subsequent finer grid nest. We therefore examine the impacts of the CPM on the representation of turbulence within the nested LES domain under moderate mean flow conditions in three different stability regimes: weakly convective, strongly convective, and weakly stable. In addition, two different resolutions of the underlying terrain are used to explore the role of the complex topography itself in generating turbulent structures. We demonstrate that the CPM improves the representation of turbulence within the LES domain, relative to the use of high-resolution complex terrain alone. During the convective conditions, the CPM improves the rate at which smaller-scales of turbulence form, while also accelerating the attenuation of the spurious numerically generated roll structures near the inflow boundary. During stable conditions, the coarse mesh spacing of the intermediate LES domain used herein was insufficient to maintain resolved turbulence using CPM as the flow develops downstream, highlighting the need for yet higher resolution under even weakly stable conditions, and the importance of accurate representation of flow on intermediate LES grids.

17 WIND ENERGY↗

DOE OSTI2025

Optical control of orbital magnetism in magic angle twisted bilayer graphene

Flat bands in graphene-based moiré structures host a wide range of emerging strongly correlated and topological phenomena. Optically probing and controlling them can reveal important information such as symmetry and dynamics, but have so far been challenging due to the small energy gap compared to optical wavelengths. Here, we report near infrared optical control of orbital magnetism and associated anomalous Hall effects (AHE) in a magic angle twisted bilayer graphene (MATBG) on monolayer WSe$_2$ device. We show that the properties of the AHE, such as hysteresis and amplitude, can be controlled by light near integer moiré fillings, where spontaneous ferromagnetism exists. By modulating the light helicity, we observe periodic modulation of the transverse resistance in a wide range of fillings, indicating light induced orbital magnetization through a large inverse Faraday effect. At the transition between metallic and AHE regimes, we also reveal large and random switching of the Hall resistivity, which are attributed to optical control of percolating cluster of magnetic domains. Our results open the door to optical manipulation of correlation and topology in MATBG and related structures.

FOS: Physical sciences↗

NASA NTRS1984

The rationale and suggested approaches for research geosynchronous satellite measurements for severe storm and mesoscale investigations

The measurements from current and planned geosynchronous satellites provide quantitative estimates of temperature and moisture profiles, surface temperature, wind, cloud properties, and precipitation. A number of significant observation characteristics remain, they include: (1) temperature and moisture profiles in cloudy areas; (2) high vertical profile resolution; (3) definitive precipitation area mapping and precipitation rate estimates on the convective cloud scale; (4) winds from low level cloud motions at night; (5) the determination of convective cloud structure; and (6) high resolution surface temperature determination. Four major new observing capabilities are proposed to overcome these deficiencies: a microwave sounder/imager, a high resolution visible and infrared imager, a high spectral resolution infrared sounder, and a total ozone mapper. It is suggested that the four sensors are flown together and used to support major mesoscale and short range forecasting field experiments.

Shenk, W. E.↗