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DOE OSTI2022

Particle anisotropy tunes emergent behavior in active colloidal systems

Studies of active particle systems have demonstrated that particle anisotropy can impact the collective behavior of a system, motivating a systematic study. Here, we report a systematic computational investigation of the role of anisotropy in shape and active force director on the collective behavior of a two-dimensional active colloidal system. We find that shape and force anisotropy can combine to produce critical densities both lower and higher than those of disks. Furthermore, we demonstrate that changing particle anisotropy tunes what we define as a “collision efficiency” of inter-particle collisions in leading to motility-induced phase separation (MIPS) of the system. We use this efficiency to determine the relative critical density across systems. Additionally, we observe that local structure in phase-separated clusters is the same as the particle's equilibrium densest packing, suggesting a general connection between equilibrium behavior and non-equilibrium cluster structure of self-propelled anisotropic particles. In engineering applications for active colloidal systems, shape-controlled steric interactions such as those described here may offer a simple route for tailoring emergent behaviors.

42 ENGINEERING↗

DOE OSTI2021

Structural insights into Lewis acid- and F4TCNQ-doped conjugated polymers by solid-state magnetic resonance spectroscopy

Molecular doping strategies facilitate orders of magnitude enhancement in the charge carrier mobility of organic semiconductors (OSCs). Understanding the different doping mechanisms and molecular-level constraints on doping efficiency related to the material energy levels is crucial to develop versatile dopants for OSCs. Given the compositional and structural heterogeneities associated with OSC thin films, insight into dopant–polymer interactions by long-range techniques such as X-ray scattering and electron microscopy is exceedingly challenging to obtain. This study employs short-range probes, solid-state (ss)NMR and EPR spectroscopy, to resolve local structures and intermolecular interactions between dopants such as F4TCNQ (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane), Lewis acid BCF (tris[pentafluorophenyl] borane) and Lewis base conjugated polymer, PCPDTBT (P4) (poly[2,6-(4,4-bis(2-hexadecyl)-4H-cyclopenta[2,1-b;3,4-b']dithiophene)-alt-4,7(2,1,3-benzothiadiazole)]). Analysis of 1 H and 13 C ssNMR spectra of P4, P4 : F4TCNQ and P4 : BCF blends indicates that the addition of dopants induces local structural changes in the P4 polymer, and causes paramagnetism-induced signal broadening and intensity losses. The hyperfine interactions in P4 : BCF and P4 : F4TCNQ are characterized by two-dimensional pulsed EPR spectroscopy. For P4 : F4TCNQ, 19 F ssNMR analysis indicates that the F4TCNQ molecules are distributed and aggregated into different local chemical environments. By comparison, BCF molecules are intermixed with the P4 polymer and interact with traces of water molecules to form BCF–water complexes that serve as Brønsted acid sites, as revealed by 11 B ssNMR spectroscopy. These results indicate that the P4–dopant blends exhibit complex morphology with different distributions of dopants, whereby the combined use of ssNMR and EPR provides essential insights into how higher doping efficiency is observed with BCF and a mediocre efficiency is associated with F4TCNQ molecules.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Experimental characterization of a section of a spherically imploding plasma liner formed by merging hypersonic plasma jets

In this work, we report experimental results on merging of hypersonic plasma jets, which is the fundamental building block for forming spherically imploding plasma liners as a potential standoff compression driver for magneto-inertial fusion. Jets are formed and launched by contoured-gap coaxial plasma guns mounted at the six vertices and the center of a hexagon covering approximately one-tenth of the surface area of a 9-ft-diameter spherical chamber. First, from experiments with two and three merging jets of four different species (N, Ar, Kr, and Xe), we show that (1) density spatial non-uniformities can be large (with electron-density jumps ranging from 2.9 for N to 6.6 for Xe) when shocks form upon jet merging, but smaller (density jumps <2) when shocks do not form; (2) jet impurities (20% Ti in these experiments) can increase the level of density spatial non-uniformity by increasing the collisionality of jet merging, leading to shock formation rather than potentially more desirable shockless jet merging; and (3) the liner Mach number can remain high (≳10), as required for plasma liners to be an effective compression driver. Secondly, from experiments with six and seven merging jets using Ar, we present results with improved jet-to-jet mass balance of <2% across jets, including (1) evidence of substantially increased balance in the jet merging and symmetry of the liner structure and (2) potentially favorable changes in the jet-merging morphology with the addition of the seventh jet. Ultimately, for both experiments, we present comparisons between experimental and synthetic data from three-dimensional hydrodynamic codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Two-step electronic response to magnetic ordering in a van der Waals ferromagnet

The two-dimensional material Cr 2 ⁢Ge 2 ⁢Te 6 is a member of the class of insulating van der Waals (vdW) magnets. Here, using high resolution angle-resolved photoemission spectroscopy in a detailed temperature dependence study, we identify a clear response of the electronic structure to a dimensional crossover in the form of two distinct temperature scales marking onsets of modifications in the electronic structure. Specifically, we observe Te 𝑝-orbital-dominated bands to undergo changes at the Curie transition temperature 𝑇 𝐶 while the Cr 𝑑-orbital-dominated bands begin evolving at a higher temperature scale. Combined with neutron scattering, density functional theory calculations, and Monte Carlo simulations, we find that the electronic system can be consistently understood to respond sequentially to the distinct temperatures at which in-plane and out-of-plane spin correlations exceed a characteristic length scale. Finally, our findings reveal the sensitivity of the orbital-selective electronic structure for probing the dynamical evolution of local moment correlations in vdW insulating magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Improved Particle Confinement with Resonant Magnetic Perturbations in DIII-D Tokamak H-Mode Plasmas

Experiments on the DIII-D tokamak have identi fied a novel regime in which applied resonant magnetic perturbations (RMPs) increase the particle con finement and overall performance. This work details a robust range of counter-current rotation over which RMPs cause this density pump-in effect for high con finement (H-mode) plasmas. The pump-in is shown to be caused by a reduction of the turbulent transport and to be correlated with a change in the sign of the induced neoclassical transport. Furthermore, this novel reversal of the RMP induced transport has the potential to signifi cantly improve reactor relevant, three-dimensional magnetic con finement scenarios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Conjugate Heat Transfer Analysis of the Supercritical CO2 Based Counter Flow Compact 3D Heat Exchangers

Compact heat exchangers using supercritical fluids such as CO2 are preferred due to their high heat transfer capacity and smaller footprint. Three-dimensional conjugate forced convection heat transfer analysis was performed on several shell-and-tube counter-flow microchannel heat exchangers. Numerical simulations were conducted to test effect of change in mass flow rate, hydraulic diameter and various cross sections on the heat transfer. Increasing mass flow rate improved heat transfer up to a maximum value and then decreased downstream with increasing turbulence. Maximum heat transfer was obtained for the micro channel with the smallest hydraulic diameter. Amongst the cross sections analyzed (circular, square, circular with radial ribs, and square with radial ribs), the most uniform distribution of temperature and maximum heat transfer were obtained for circular cross section with radial ribs. An optimally efficient operation of such a heat exchanger can be attained by considering these factors during multi-objective constrained optimization of geometric parameters and requirements for additive manufacturing of such compact heat exchangers.

Chitale, Janhavi↗

DOE OSTI2025

A simple and highly efficient protocol for 13 C-labeling of plant cell wall for structural and quantitative analyses via solid-state nuclear magnetic resonance

Plant cell walls are made of a complex network of interacting polymers that play a critical role in plant development and responses to environmental changes. Thus, improving plant biomass and fitness requires the elucidation of the structural organization of plant cell walls in their native environment. The 13 C-based multi-dimensional solid-state nuclear magnetic resonance (ssNMR) has been instrumental in revealing the structural information of plant cell walls through 2D and 3D correlation spectral analyses. However, the requirement of enriching plants with 13 C limits the applicability of this method. To our knowledge, there is only a very limited set of methods currently available that achieve high levels of 13 C-labeling of plant materials using 13 CO 2 , and most of them require large amounts of 13 CO 2 in larger growth chambers. In this study, a simplified protocol for 13C-labeling of plant materials is introduced that allows ca 60% labeling of the cell walls, as quantified by comparison with commercially labeled samples. This level of 13 C-enrichment is sufficient for all conventional 2D and 3D correlation ssNMR experiments for detailed analysis of plant cell wall structure. The protocol is based on a convenient and easy setup to supply both 13 C-labeled glucose and 13 CO 2 using a vacuum-desiccator. The protocol does not require large amounts of 13 CO 2 . This study shows that our 13 C-labeling of plant materials can make the accessibility to ssNMR technique easy and affordable. The derived high-resolution 2D and 3D correlation spectra are used to extract structural information of plant cell walls. This helps to better understand the influence of polysaccharide-polysaccharide interaction on plant performance and allows for a more precise parametrization of plant cell wall models.

09 BIOMASS FUELS↗

DOE OSTI2021

Data-Driven Exploration of Climate Attractor Manifolds For Long-Term Predictability

Focal Area: This white paper responds to Focal Area 3. We seek to gain insight into decadal-scale climate predictability by applying novel manifold-finding probabilistic AI techniques to the complex data produced by Earth System models (ESMs) such as E3SM. The associated portfolio of research activities leverages DOE’s asset mix of HPC platforms, climate expertise, climate simulation codes, and AI expertise. Science Challenge: Climate and climate models are dynamical systems exhibiting properties that are interpretable through chaos theory. The theory contains an important concept that is relevant to multi-decade-scale climate prediction: a chaotic attractor. While the space containing all the possible states of the Earth’s atmosphere and ocean, the possible weather, is large, the realized states tend to stay near the smaller-dimensioned attractor. This behavior is responsible for the “order behind the irregularity” [1] of climate phenomena. Climate change can be thought of as a change in the properties of the attractor, and predicting the climate over years to decades is equivalent to predicting how those properties will change. To date, the attractor has been a useful conceptual tool, but has not been amenable to direct characterization. A new development is the advent of efficient high-dimensional manifold-finding probabilistic AI techniques, which permit a data-driven characterization of the ESM attractor and its probability distribution over weather states. Such a characterization would result in a natural dimensional reduction — a “non-linear Principal Components Analysis (PCA) adapted to climate simulation data” — leading to important advances in scenario-based long-term climate prediction, long-term prediction of water cycle extremes, ESM verification, inter-model comparison, and process model development.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1976

Status report on the generalized likelihood ratio failure detection technique, with application to the F-8 aircraft

The generalized likelihood ratio technique, a scheme for detecting and identifying abrupt changes in dynamic systems, is described in detail. Attention is given to distinguishability, detectability, and sensitivity to modeling errors. This failure detection technique is applied to a two-dimensional model of the F-8, flying at Mach .6 at 20,000 ft. in cumulus clouds.

Bueno, R.↗

NASA NTRS1979

Feasibility study for a numerical aerodynamic simulation facility. Volume 3: FMP language specification/user manual

The manual is intended to show the revisions and additions to the current STAR FORTRAN. The changes are made to incorporate an FMP (Flow Model Processor) for use in the Numerical Aerodynamic Simulation Facility (NASF) for the purpose of simulating fluid flow over three-dimensional bodies in wind tunnel environments and in free space. The FORTRAN programming language for the STAR-100 computer contains both CDC and unique STAR extensions to the standard FORTRAN. Several of the STAR FORTRAN extensions to standard FOR-TRAN allow the FORTRAN user to exploit the vector processing capabilities of the STAR computer. In STAR FORTRAN, vectors can be expressed with an explicit notation, functions are provided that return vector results, and special call statements enable access to any machine instruction.

Kenner, B. G.↗

NASA NTRS1977

Passage of a weak vortex sheet through an oblique shock

The two-dimensional problem of the passage of a free vortex sheet of weak strength through an oblique shock wave of finite strength is investigated. Conditions are established which define the changes of the strength and shape of the vortex sheet after its passage through the shock wave in terms of the shock strength and the angle between the shock wave and the vortex sheet.

Ting, L.↗

NASA NTRS1980

ISEE 1 charged particle observations indicative of open magnetospheric field lines near the subsolar region

On November 20, 1977, at 0230-0300 UT, ISEE 1 encountered unusual charged particle distributions within the magnetosphere. The three-dimensional distribution observations for energetic (greater than 24 keV) ions and plasma show the development of field-aligned asymmetries in the energetic ion distributions simultaneously with a marked change in plasma flow. It is concluded that the most likely explanation for these observations is that ISEE 1 encountered open magnetospheric field lines at its position within the magnetosphere (1030 LT and 1200 plus or minus 300 km from the magnetopause). Field lines were open near the geomagnetic equator, and the geometry was spatially or temporally variable. Other features of the field line topology are presented.

Williams, D. J.↗

NASA NTRS1981

The possible effect of 11 year solar cycle on the thermal structure of the stratosphere and ozone distribution investigated in a 2-D model

A two-dimensional time dependent radiative-photochemical-dynamical model of the stratosphere which takes into account the feedback effect of temperature on ozone concentration is used to investigate the possible changes in the seasonal and latitudinal variations of temperature, ozone, and other minor constituents associated with the UV flux variations from the solar minimum to the solar maximum. The transport model determines the zonal wind, non-zonal eddy transports, and eddy momentum fluxes, while the photochemical system includes the important reactions affecting the concentrations of ozone and other relevant trace constituents in the stratosphere. Experiments are carried out by changing the position of the sun every day and evaluating the daily average photodissociation integrals for the relevant minor constituents and ozone heating. Values are found for the ambient stratosphere and a stratosphere perturbed by solar cycle variations, and a rough comparison is made with observed ozone and temperature trends.

Vupputuri, R. K. R.↗

NASA NTRS1982

Statistical tests of ARIES data

Statistical tests are performed on Project ARIES preliminary baseline measurements in the Southern California triangle formed by the Jet Propulsion Laboratory, the Owens Valley Radio Observatory, and the Goldstone tracking complex during 1976-1980. In addition to conventional one-dimensional tests a two-dimensional test which allows for an arbitrary correlation between errors in individual components is formulated using the Hotelling statistic. On two out of three baselines the mean rate of change in baseline vector is statistically significant. Apparent motions on all three baselines are consistent with a pure shear with north-south compression and east-west expansion of 1 x 10 to the -7th/year. The ARIES measurements are consistent with the USGS geodolite networks in Southern California and the SAFE laser satellite ranging experiment. All three experiments are consistent with a 6 cm/year motion between the Pacific and North American Plates and a band of diffuse shear 300 km wide, except that corresponding rotation of the entire triangle is not found.

Musman, S.↗

NASA NTRS1983

Nonlinear anelastic modal theory for solar convection

Solar envelope models are developed using single-mode anelastic equations as a description of turbulent convection which provide estimates for the variation with depth of the largest convective cellular flows, with horizontal sizes comparable to the total depth of the convection zone. These models can be used to describe compressible motions occurring over many density scale heights. Single-mode anelastic solutions are obtained for a solar envelope whose mean stratification is nearly adiabatic over most of its vertical extent because of the enthalpy flux explicitly carried by the big cell, while a subgrid scale representation of turbulent heat transport is incorporated into the treatment near the surface. It is shown that the single-mode equations allow two solutions for the same horizontal wavelength which are distinguished by the sense of the vertical velocity at the center of the three-dimensional cell. It is found that the upward directed flow experiences large pressure effects which can modify the density fluctuations so that the sense of the buoyancy force is changed, with buoyancy braking actually achieved near the top of the convection zone. It is suggested that such dynamical processes may explain why the amplitudes of flows related to the largest scales of convection are so weak in the solar atmosphere.

Latour, J.↗

NASA NTRS1984

Interaction of Convection and Small-scale Magnetic Fields: Influence on the Solar Luminosity

Changes in the local solar luminosity due to the presence of a small scale structured (facular) magnetic field in the photosphere are discussed. The discussion is based on three dimensional numerical simulations of the magnetohydrodynamics of the top of the convection zone, and the adjacent stable photosphere. The simulations demonstrate that practically all of the magnetic flux present is concentrated into intense magnetic flux structures, such that the magnetic field pressure is balanced by the gas pressure of the surrounding plasma. The flux concentration is caused by the convectively unstable stratification. The average luminosity of the area is influenced by three effects: (1) the brightness of the flux concentrations, (2) their filling factor, and (3) the average luminosity of the surrounding plasma.

Nordlund, A.↗

NASA NTRS1989

A comparative study of Navier-Stokes codes for high-speed flows

A comparative study was made with four different codes for solving the compressible Navier-Stokes equations using three different test problems. The first of these cases was hypersonic flow through the P8 inlet, which represents inlet configurations typical of a hypersonic airbreathing vehicle. The free-stream Mach number in this case was 7.4. This 2-D inlet was designed to provide an internal compression ratio of 8. Initial calculations were made using two state-of-the-art finite-volume upwind codes, CFL3D and USA-PG2, as well as NASCRIN, a code which uses the unsplit finite-difference technique of MacCormack. All of these codes used the same algebraic eddy-viscosity turbulence model. In the experiment, the cowl lip was slightly blunted; however, for the computations, a sharp cowl leading edge was used to simplify the construction of the grid. The second test problem was the supersonic (Mach 3.0) flow in a three-dimensional corner formed by the intersection of two wedges with equal wedge angles of 9.48 degrees. The flow in such a corner is representative of the flow in the corners of a scramjet inlet. Calculations were made for both laminar and turbulent flow and compared with experimental data. The three-dimensional versions of the three codes used for the inlet study (CFL3D, USA-PG3, and SCRAMIN, respectively) were used for this case. For the laminar corner flow, a fourth code, LAURA, which also uses recently-developed upwind technology, was also utilized. The final test case is the two-dimensional hypersonic flow over a compression ramp. The flow is laminar with a free-stream Mach number of 14.1. In the experiment, the ramp angle was varied to change the strength of the ramp shock and the extent of the viscous-inviscid interaction. Calculations were made for the 24-degree ramp configuration which produces a large separated-flow region that extends upstream of the corner.

Rudy, David H.↗

NASA NTRS1990

Acoustic radiation from lifting airfoils in compressible subsonic flow

The far field acoustic radiation from a lifting airfoil in a three-dimensional gust is studied. The acoustic pressure is calculated using the Kirchhoff method, instead of using the classical acoustic analogy approach due to Lighthill. The pressure on the Kirchhoff surface is calculated using an existing numerical solution of the unsteady flow field. The far field acoustic pressure is calculated in terms of these values using Kirchhoff's formula. The method is validated against existing semi-analytical results for a flat plate. The method is then used to study the problem of an airfoil in a harmonic three-dimensional gust, for a wide range of Mach numbers. The effect of variation of the airfoil thickness and angle of attack on the acoustic far field is studied. The changes in the mechanism of sound generation and propagation due to the presence of steady loading and nonuniform mean flow are also studied.

Atassi, Hafiz M.↗