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DOE OSTI2024

What Controls Crystal Diversity and Microphysical Variability in Cirrus Clouds?

Abstract Variability of ice microphysical properties like crystal size and density in cirrus clouds is important for climate through its impact on radiative forcing, but challenging to represent in models. For the first time, recent laboratory experiments of particle growth (tied to crystal morphology via deposition density) are combined with a state‐of‐the‐art Lagrangian particle‐based microphysics model in large‐eddy simulations to examine sources of microphysical variability in cirrus. Simulated particle size distributions compare well against balloon‐borne observations. Overall, microphysical variability is dominated by variability in the particles' thermodynamic histories. However, diversity in crystal morphology notably increases spatial variability of mean particle size and density, especially at mid‐levels in the cloud. Little correlation between instantaneous crystal properties and supersaturation occurs even though the modeled particle morphology is directly tied to supersaturation based on laboratory measurements. Thus, the individual thermodynamic paths of each particle, not the instantaneous conditions, control the evolution of particle properties.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Quantifying the Role of EMIC Wave Scattering During the 27 February 2014 Storm by RAM–SCB Simulations

Electromagnetic Ion Cyclotron (EMIC) wave scattering has been proved to be responsible for the fast loss of both radiation belt (RB) electrons and ring current (RC) protons. However, its role in the concurrent dropout of these two co–located populations remains to be quantified. In this work, we study the effect of EMIC wave scattering on both populations during the 27 February 2014 storm by employing the global physics–based RAM–SCB model. Throughout this storm event, MeV RB electrons and 100s keV RC protons experienced simultaneous dropout following the occurrence of intense EMIC waves. By implementing data–driven initial and boundary conditions, we perform simulations for both populations through the interplay with EMIC waves and compare them against Van Allen Probes observations. Notably, the results indicate that by including EMIC wave scattering loss, especially by the He–band EMIC waves, the model aligns closely with data for both populations. Additionally, we investigate the simulated pitch angle distributions (PADs) for both populations. Including EMIC wave scattering in our model predicts a 90° peaked PAD for electrons with stronger losses at lower pitch angles, while protons exhibit an isotropic PAD with enhanced losses at pitch angles above 40°. Furthermore, our model predicts considerable precipitation of both particle populations, predominantly confined to the afternoon to midnight sector (12 hr < MLT < 24 hr) during the storm's main phase, corresponding closely with the presence of EMIC waves.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate

Carbon monoxide clathrate hydrate is a potentially important constituent in the solar system. In contrast to the well-established relation between the size of gaseous molecule and hydrate structure, previous work showed that carbon monoxide molecules preferentially form structure-I rather than structure-II gas hydrate. Resolving this discrepancy is fundamentally important to understanding clathrate formation, structure stabilization and the role the dipole moment/molecular polarizability plays in these processes. Here we report the synthesis of structure-II carbon monoxide hydrate under moderate high-pressure/low-temperature conditions. We demonstrate that the relative stability between structure-I and structure-II hydrates is primarily determined by kinetically controlled cage filling and associated binding energies. Within hexakaidecahedral cage, molecular dynamic simulations of density distributions reveal eight low-energy wells forming a cubic geometry in favour of the occupancy of carbon monoxide molecules, suggesting that the carbon monoxide–water and carbon monoxide–carbon monoxide interactions with adjacent cages provide a significant source of stability for the structure-II clathrate framework.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A robust synthetic data generation framework for machine learning in high-resolution transmission electron microscopy (HRTEM)

Machine learning techniques are attractive options for developing highly-accurate analysis tools for nanomaterials characterization, including high-resolution transmission electron microscopy (HRTEM). However, successfully implementing such machine learning tools can be difficult due to the challenges in procuring sufficiently large, high-quality training datasets from experiments. In this work, we introduce Construction Zone, a Python package for rapid generation of complex nanoscale atomic structures which enables fast, systematic sampling of realistic nanomaterial structures and can be used as a random structure generator for large, diverse synthetic datasets. Using Construction Zone, we develop an end-to-end machine learning workflow for training neural network models to analyze experimental atomic resolution HRTEM images on the task of nanoparticle image segmentation purely with simulated databases. Further, we study the data curation process to understand how various aspects of the curated simulated data—including simulation fidelity, the distribution of atomic structures, and the distribution of imaging conditions—affect model performance across three benchmark experimental HRTEM image datasets. Using our workflow, we are able to achieve state-of-the-art segmentation performance on these experimental benchmarks and, further, we discuss robust strategies for consistently achieving high performance with machine learning in experimental settings using purely synthetic data. Construction Zone and its documentation are available at https://github.com/lerandc/construction_zone.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Substantial influence of vapour buoyancy on tropospheric air temperature and subtropical cloud

The molar mass of water vapor is less than that of dry air, making humid air lighter than dry air at the same temperature and pressure. This effect is known as vapor buoyancy and has been considered negligibly small in large-scale climate dynamics. Here we use theory, reanalysis data, and a hierarchy of climate models to show that vapor buoyancy has a similar magnitude to thermal buoyancy in the tropical free troposphere. We further show that vapor buoyancy makes cold air rise and increases subtropical stratiform low clouds by up to 70% of its climatological value. However, some widely used climate models fail to represent vapor buoyancy in the governing equations. Further, this flaw leads to inaccurate simulations of cloud distributions—the largest uncertainty in predicting climate change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Local structure of molten AuGa 2 under pressure: Evidence for coordination change and planetary implications

In situ x-ray diffraction measurements and inverse Monte Carlo simulations of pair distribution functions were used to characterize the local structure of molten AuGa 2 up to 16 GPa and 940 K. Our results document systematic changes in liquid structure due to a combination of bond compression and coordination increase. Empirical potential structure refinement shows the first-neighbor coordination of Ga around Au and of Au around Ga to increase from about 8 to 10 and 4 to 5, respectively between 0 and 16 GPa, and the inferred changes in liquid structure can explain the observed melting-point depression of AuGa2 up to 5 GPa. As intermetallic AuGa 2 is an analogue for metallic SiO 2 at much higher pressures, our results imply that structural changes documented for non-metallic silicate melts below 100 GPa are followed by additional coordination changes in the metallic state at pressures in the 0.2–1 TPa range achieved inside large planets.

36 MATERIALS SCIENCE↗

DOE OSTI2016

New Flexible Channels for Room Temperature Tunneling Field Effect Transistors

Tunneling field effect transistors (TFETs) have been proposed to overcome the fundamental issues of Si based transistors, such as short channel effect, finite leakage current, and high contact resistance. Unfortunately, most if not all TFETs are operational only at cryogenic temperatures. Here we report that iron (Fe) quantum dots functionalized boron nitride nanotubes (QDs-BNNTs) can be used as the flexible tunneling channels of TFETs at room temperatures. The electrical insulating BNNTs are used as the one-dimensional (1D) substrates to confine the uniform formation of Fe QDs on their surface as the flexible tunneling channel. Consistent semiconductor-like transport behaviors under various bending conditions are detected by scanning tunneling spectroscopy in a transmission electron microscopy system (insitu STM-TEM). Ultimately, as suggested by computer simulation, the uniform distribution of Fe QDs enable an averaging effect on the possible electron tunneling pathways, which is responsible for the consistent transport properties that are not sensitive to bending.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Anisotropic colloidal interactions & assembly in AC electric fields

In this work, we match experimental and simulated configurations of anisotropic epoxy colloidal particles in high frequency AC electric fields by identifying analytical potentials for dipole-field and dipole-dipole interactions. We report an inverse Monte Carlo simulation algorithm to determine optimal fits of analytical potentials by matching simulated and experimental distribution functions for non-uniform liquid, liquid crystal, and crystal microstructures in varying amplitude electric fields. Two potentials that include accurate particle volume and dimensions along with a concentration dependent prefactor quantitatively capture experimental observations. At low concentrations, an effective ellipsoidal point dipole potential works well, whereas a novel stretched point dipole potential is found to be suitable at all concentrations, field amplitudes, and degrees of ordering. The simplicity, accuracy, and adjustability of the stretched point dipole potential suggest it can be applied to model field mediated microstructures and assembly of systematically varying anisotropic particle shapes.

42 ENGINEERING↗

DOE OSTI2011

How well do time-integrated K{sub {alpha}} images represent hot electron spatial distributions?

A computational study is described, which addresses how well spatially resolved time-integrated K{sub {alpha}} images recorded in intense laser-plasma experiments correlate with the distribution of ''hot'' (>1 MeV) electrons as they propagate through the target. The hot electron angular distribution leaving the laser-plasma region is critically important for many applications such as Fast Ignition or laser based x-ray sources; and K{sub {alpha}} images are commonly used as a diagnostic. It is found that K{sub {alpha}} images can easily mislead due to refluxing and other effects. Using the particle-in-cell code LSP, it is shown that a K{sub {alpha}} image is not solely determined by the initial population of forward directed hot electrons, but rather also depends upon ''delayed'' hot electrons, and in fact continues to evolve long after the end of the laser interaction. Of particular note, there is a population of hot electrons created during the laser-plasma interaction that acquire a velocity direction opposite that of the laser and subsequently reflux off the front surface of the target, deflect when they encounter magnetic fields in the laser-plasma region, and then traverse the target in a wide spatial distribution. These delayed fast electrons create significant features in the K{sub {alpha}} time-integrated images. Electrons refluxing from the sides and the back of the target are also found to play a significant role in forming the final K{alpha} image. The relative contribution of these processes is found to vary depending on depth within target. These effects make efforts to find simple correlations between K{alpha} images and, for example, Fast Ignition relevant parameters prone to error. Suggestions for future target design are provided.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2013

A measurement of the muon-induced neutron yield in lead at a depth of 2850 m water equivalent

We present results from the measurement of the neutron production rate in lead by high energy cosmic-ray muons at a depth of 2850 m water equivalent (mean muon energy of 260 GeV). A tonne-scale highly segmented plastic scintillator detector was utilised to detect both the energy depositions from the traversing muons as well as the delayed radiative capture signals of the induced neutrons. Complementary Monte Carlo simulations reproduce well the distributions of muons and detected muon-induced neutrons. Absolute agreement between simulation and data is of the order of 25%. By comparing the measured and simulated neutron capture rates a neutron yield in pure lead of (5.78{sub −0.28}{sup +0.21})×10{sup −3} neutrons/muon/(g/cm{sup 2}) has been obtained.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Improved production of Br atoms near zero speed by photodissociating laser aligned Br{sub 2} molecules

We theoretically investigated the improvement on the production rate of the decelerated bromine (Br) atoms near zero speed by photodissociating laser aligned Br{sub 2} precursors. Adiabatic alignment of Br{sub 2} precursors exposed to long laser pulses with duration on the order of nanoseconds was investigated by solving the time-dependent Schrödinger equation. The dynamical fragmentation of adiabatically aligned Br{sub 2} precursors was simulated and velocity distribution of the Br atoms produced was analyzed. Our study shows that the larger the degree of the precursor alignment, 〈cos{sup 2} θ〉, the higher the production rate of the decelerated Br atoms near zero speed. For Br{sub 2} molecules with an initial rotational temperature of ∼1 K, a 〈cos{sup 2} θ〉 value of ∼0.88 can result in an improvement factor of over ∼20 on the production rate of the decelerated Br atoms near zero speed, requiring a laser intensity of only ∼1 × 10{sup 12} W/cm{sup 2} for alignment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Demonstration of cathode emittance dominated high bunch charge beams in a DC gun-based photoinjector

We present the results of transverse emittance and longitudinal current profile measurements of high bunch charge (≥100 pC) beams produced in the DC gun-based Cornell energy recovery linac photoinjector. In particular, we show that the cathode thermal and core beam emittances dominate the final 95% and core emittances measured at 9–9.5 MeV. Additionally, we demonstrate excellent agreement between optimized 3D space charge simulations and measurement, and show that the quality of the transverse laser distribution limits the optimal simulated and measured emittances. These results, previously thought achievable only with RF guns, demonstrate that DC gun based photoinjectors are capable of delivering beams with sufficient single bunch charge and beam quality suitable for many current and next generation accelerator projects such as Energy Recovery Linacs and Free Electron Lasers.

43 PARTICLE ACCELERATORS↗

DOE OSTI2015

Highly efficient ultrathin-film amorphous silicon solar cells on top of imprinted periodic nanodot arrays

The addressing of the light absorption and conversion efficiency is critical to the ultrathin-film hydrogenated amorphous silicon (a-Si:H) solar cells. We systematically investigate ultrathin a-Si:H solar cells with a 100 nm absorber on top of imprinted hexagonal nanodot arrays. Experimental evidences are demonstrated for not only notable silver nanodot arrays but also lower-cost ITO and Al:ZnO nanodot arrays. The measured external quantum efficiency is explained by the simulation results. The J{sub sc} values are 12.1, 13.0, and 14.3 mA/cm{sup 2} and efficiencies are 6.6%, 7.5%, and 8.3% for ITO, Al:ZnO, and silver nanodot arrays, respectively. Simulated optical absorption distribution shows high light trapping within amorphous silicon layer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2016

Direct observation of atomic-level nucleation and growth processes from an ultrathin metallic glass films

Till date, there have been no direct atomic-level experimental observations of the earliest stages of the nucleation and growth processes of nanocrystals formed by thermally induced crystallization in ultrathin metallic glasses (MGs). Here, we present a study of the crystallization process in atomically thin and highly stable MG films using double spherical aberration-corrected scanning transmission electron microscopy (Cs-TEM). Taking advantage of the stability of MG films with a slow crystallization process and the atomic-level high resolution of Cs-TEM, we observe the formation of the nucleus precursor of nanocrystals formed by atom aggregation followed by concomitant coalescence and stepwise evolution of the shape of the nanocrystals with a monodispersed and separated bimodal size distribution. Molecular dynamics simulation of the atomic motion in the glass film on a rigid amorphous substrate confirms the stepwise evolution processes of atom aggregation, cluster formation, cluster movement on the substrate, and cluster coalescence into larger crystalline particles. Our results might provide a better fundamental understanding of the nucleation and growth processes of nanocrystals in thin MG films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Reduction of on-resistance and current crowding in quasi-vertical GaN power diodes

This paper studies the key parameters affecting on-resistance and current crowding in quasi-vertical GaN power devices by experiment and simulation. The current distribution in the drift region, n−-GaN, was found to be mainly determined by the sheet resistance of the current spreading layer, n+-GaN. The actual on-resistance of the drift region significantly depends on this current distribution rather than the intrinsic resistivity of the drift layer. As a result, the total specific on-resistance of quasi-vertical diodes shows a strong correlation with the device area and sheet resistance of the current spreading layer. By reducing the sheet resistance of the current spreading layer, the specific on-resistance of quasi-vertical GaN-on-Si power diodes has been reduced from ∼10 mΩ·cm2 to below 1 mΩ·cm2. Design space of the specific on-resistance at different breakdown voltage levels has also been revealed in optimized quasi-vertical GaN power diodes.

Zhang, Yuhao (ORCID:0000000228495653)↗

DOE OSTI2020

Atomistic study of silicon alloying in the spallation behavior of nanocrystalline aluminum systems

Here, the effect of concentration of the alloying element silicon (Si) on the shock and spall response of aluminum (Al) is studied using classical molecular dynamics (MD) simulations. Silicon is distributed as individual grains and as grain boundaries and the dynamic response under shock is studied for an impact velocity of 1000 m/s. A general trend observed here is that the spallation is almost exclusively intergranular and limited to Al-Si interfaces. The spall strengths are observed to a) decrease with an increase in alloying of Si as grains and b) show little increase for up to 50% grain boundary segregation. An increase in grain size of the whole system showed negligible differences in spall strength, highlighting the significance of concentration of the alloying species rather than its grain size. These results provide an atomistic understanding of light-weight metallic systems under shock compression and pave the way for designing multiphase metal matrix alloys and composites for defense/armor applications.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Characteristic point algorithm in laser ektacytometry of red blood cells

We consider the problem of measuring red blood cell deformability by laser diffractometry in shear flow (ektacytometry). A new equation is derived that relates the parameters of the diffraction pattern to the width of the erythrocyte deformability distribution. The numerical simulation method shows that this equation provides a higher accuracy of measurements in comparison with the analogous equation obtained by us earlier. (laser biophotonics)

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2011

TIME-DEPENDENT RADIATION TRANSFER IN THE INTERNAL SHOCK MODEL SCENARIO FOR BLAZAR JETS

We describe the time-dependent radiation transfer in blazar jets within the internal shock model. We assume that the central engine, which consists of a black hole and an accretion disk, spews out relativistic shells of plasma with different velocities, masses, and energies. We consider a single inelastic collision between a faster (inner) and a slower (outer) moving shell. We study the dynamics of the collision and evaluate the subsequent emission of radiation via the synchrotron and synchrotron self-Compton processes after the interaction between the two shells has begun. The collision results in the formation of a forward shock and a reverse shock that convert the ordered bulk kinetic energy of the shells into magnetic field energy and accelerate the particles, which then radiate. We assume a cylindrical geometry for the emission region of the jet. We treat the self-consistent radiative transfer by taking into account the inhomogeneity in the photon density throughout the region. In this paper, we focus on understanding the effects of varying relevant input parameters on the simulated spectral energy distribution and spectral variability patterns.

79 ASTRONOMY AND ASTROPHYSICS↗