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DOE OSTI2025

Data-Efficient Methods for Determining Flory–Huggins χ Parameters in Multicomponent Polymer Formulations

Polymer formulations are essential in diverse applications including personal care products, coatings, paints, adhesives, and plastic materials. Designing these formulations requires navigating large, complex design spaces, where phase and self-assembly behavior critically impact performance. The Flory–Huggins χ parameter, which quantifies segmental miscibility, is widely used to parametrize the excess free energy of mixing in formulation models. In this work, we introduce two data-efficient, top-down methods for estimating χ parameters using the Random Phase Approximation (RPA): (i) Boundary Nonlinear Regression (Boundary-NLR), which fits theoretical spinodal boundaries to experimental phase boundaries, and (ii) Surrogate Model Inverse Parameter Estimation (SMIPE), which uses a Gaussian Process Classifier to fit sparse phase maps via a surrogate model. Both methods allow rapid parametrization of polymer field-theoretic models without the need for additional experiments. We evaluate these approaches on data sets involving polymer–solvent–nonsolvent ternary mixtures and block copolymer–solvent systems, demonstrating their robustness to experimental noise and their relevance for real-world formulation design.

copolymers↗

NASA NTRS1993

Three dimensional modeling of cirrus during the 1991 FIRE IFO 2: Detailed process study

A three-dimensional model of cirrus cloud formation and evolution, including microphysical, dynamical, and radiative processes, was used to simulate cirrus observed in the FIRE Phase 2 Cirrus field program (13 Nov. - 7 Dec. 1991). Sulfate aerosols, solution drops, ice crystals, and water vapor are all treated as interactive elements in the model. Ice crystal size distributions are fully resolved based on calculations of homogeneous freezing of solution drops, growth by water vapor deposition, evaporation, aggregation, and vertical transport. Visible and infrared radiative fluxes, and radiative heating rates are calculated using the two-stream algorithm described by Toon et al. Wind velocities, diffusion coefficients, and temperatures were taken from the MAPS analyses and the MM4 mesoscale model simulations. Within the model, moisture is transported and converted to liquid or vapor by the microphysical processes. The simulated cloud bulk and microphysical properties are shown in detail for the Nov. 26 and Dec. 5 case studies. Comparisons with lidar, radar, and in situ data are used to determine how well the simulations reproduced the observed cirrus. The roles played by various processes in the model are described in detail. The potential modes of nucleation are evaluated, and the importance of small-scale variations in temperature and humidity are discussed. The importance of competing ice crystal growth mechanisms (water vapor deposition and aggregation) are evaluated based on model simulations. Finally, the importance of ice crystal shape for crystal growth and vertical transport of ice are discussed.

Jensen, Eric J.↗

DOE OSTI2024

CFT and lattice correlators near an RG domain wall between minimal models

Conformal interfaces separating two conformal field theories (CFTs) provide maps between different CFTs, and naturally exist in nature as domain walls between different phases. One particularly interesting construction of a conformal interface is the renormalization group (RG) domain wall between CFTs. For a given Virasoro minimal model \mathcal{M}_{k+3,k+2} ℳ k + 3 , k + 2 , an RG domain wall can be generated by a specific deformation which triggers an RG flow towards its adjacent Virasoro minimal model \mathcal{M}_{k+2,k+1} ℳ k + 2 , k + 1 with the deformation turned on over part of the space. An algebraic construction of this domain wall was proposed by Gaiotto in [J. High Energy Phys. 12, 103 (2012)]. In this paper, we will provide a study of this RG domain wall for the minimal case k=2 k = 2 , which can be thought of as a nonperturbative check of the construction. In this case the wall is separating the Tricritical Ising Model (TIM) CFT and the Ising Model (IM) CFT. We will check the analytical results of correlation functions from the RG brane construction with the numerical density matrix renormalization group (DMRG) calculation using a lattice model proposed in [arXiv.1206.1332, Science 344, 280 (2014)], and find a perfect agreement. We comment on possible experimental realizations of this RG domain wall.

Cogburn, Cameron V.↗

NASA NTRS2019

Translating Phased Array Measurements of a Low-Noise Top-Mounted Propulsion Installation for a Supersonic Airliner

A novel translating-phased-array technique was applied during a model-scale validation test of low-noise propulsion concepts for supersonic transport aircraft. The test involved particle image velocimetry, far field and translating phased array acoustic measurements. This paper covers the translating phased array portion. Data were acquired for a series of nozzles with different chevron designs, both uninstalled and installed on a representative aircraft planform. The far field data confirmed the noise reduction potential of top-mounted installation, while the phased array results gave insights into how the reduction occurred and highlighted areas for improvement. This was the inaugural test for the new translating phased array, which measures source maps as seen by observers at different polar angles. Propagation effects through the free jet were documented for the different viewing angles. The source maps obtained were used to understand important aspects of the far field noise measurements.

Beamforming↗

NASA NTRS2005

A New Unsteady Model for Dense Cloud Cavitation in Cryogenic Fluids

A new unsteady, cavitation model is presented wherein the phase change process (bubble growth/collapse) is coupled to the acoustic field in a cryogenic fluid. It predicts the number density and radius of bubbles in vapor clouds by tracking both the aggregate surface area and volume fraction of the cloud. Hence, formulations for the dynamics of individual bubbles (e.g. Rayleigh-Plesset equation) may be integrated within the macroscopic context of a dense vapor cloud i.e. a cloud that occupies a significant fraction of available volume and contains numerous bubbles. This formulation has been implemented within the CRUNCH CFD, which has a compressible real fluid formulation, a multi-element, unstructured grid framework, and has been validated extensively for liquid rocket turbopump inducers. Detailed unsteady simulations of a cavitating ogive in liquid nitrogen are presented where time-averaged mean cavity pressure and temperature depressions due to cavitation are compared with experimental data. The model also provides the spatial and temporal history of the bubble size distribution in the vapor clouds that are shed, an important physical parameter that is difficult to measure experimentally and is a significant advancement in the modeling of dense cloud cavitation.

Hosangadi, A.↗

DOE OSTI2026

Benchmarking of massively parallel phase-field codes for directional solidification

We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu under high-velocity solidification conditions and SCN-0.46wt% camphor under microgravity conditions from National Aeronautics and Space Administration (NASA) DECLIC-DSI-R experiments. Both codes, one employing finite-difference discretization with uniform mesh and GPU-acceleration (GPU-PF) and the other one employing finite-element discretization with adaptive-mesh and CPU-parallelization (PRISMS-PF), solve the same quantitative phase-field formulation that incorporates an anti-trapping current for the solidification of dilute alloys. We evaluate the predictions of each code for dendritic morphology, primary spacing, and tip dynamics in both 2D and 3D, as well as their numerical convergence and computational performance. While existing benchmark problems have primarily focused on simplified or small-scale simulations, they do not reflect the computational and modeling challenges posed by employing experimentally relevant time and length scales. Our results provide a practical framework for assessing phase-field code performance as well as validating and facilitating their application in integrated computational materials engineering (ICME) workflows that require integration with realistic experimental data.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Convection of ion cyclotron waves to ion-heating regions

Results are presented on calculations of the convection, to lower altitudes, of low-frequency ion cyclotron waves generated in the central plasma sheet. In the calculations, ion cyclotron waves generated in the equatorial plane by a proton temperature anisotropy are considered, and the computed growth rates are used to create a model wave distribution. Spectral densities are then mapped along the magnetic field lines, using phase space methods of Ronnmark and Larsson (1988). It was found that, even in the absence of growth associated with a plasma instability, the electric fields of ion cyclotron emissions from the equatorial region will increase substantially as the waves propagate to higher latitudes. It is shown that ion cyclotron waves propagating down the field lines may contribute to the waves observed together with ion conics.

Ronnmark, Kjell↗

NASA NTRS1993

Optical system storage design with diffractive optical elements

Optical data storage systems are gaining widespread acceptance due to their high areal density and the ability to remove the high capacity hard disk from the system. In magneto-optical read-write systems, a small rotation of the polarization state in the return signal from the MO media is the signal which must be sensed. A typical arrangement used for detecting these signals and correcting for errors in tracking and focusing on the disk is illustrated. The components required to achieve these functions are listed. The assembly and alignment of this complex system has a direct impact on cost, and also affects the size, weight, and corresponding data access rates. As a result, integrating these optical components and improving packaging techniques is an active area of research and development. Most designs of binary optic elements have been concerned with optimizing grating efficiency. However, rigorous coupled wave models for vector field diffraction from grating surfaces can be extended to determine the phase and polarization state of the diffracted field, and the design of polarization components. A typical grating geometry and the phase and polarization angles associated with the incident and diffracted fields are shown. In our current stage of work, we are examining system configurations which cascade several polarization functions on a single substrate. In this design, the beam returning from the MO disk illuminates a cascaded grating element which first couples light into the substrate, then introduces a quarter wave retardation, then a polarization rotation, and finally separates s- and p-polarized fields through a polarization beam splitter. The input coupler and polarization beam splitter are formed in volume gratings, and the two intermediate elements are zero-order elements.

Kostuk, Raymond K.↗

NASA NTRS2017

Investigating Weathering of Basaltic Materials in Gale Crater, Mars: A Combined Laboratory, Modeling and Terrestrial Field Approach

Recent observations from Gale Crater, Mars document past aqueous alteration both in the formation of the Stimson sandstone unit, as well as in the formation of altered fractures within that unit. Geochemical and mineralogical data from Curiosity also suggest Fe-rich amorphous weathering products are present in most samples measured to date. Here we interpret conditions of possible past weathering in Gale Crater using a combination of field, laboratory, and modeling work. In order to better understand secondary Fe-rich phases on Mars, we are examining formation of weathering products in high Fe and Mg and low Al serpentine soils in the Klamath Mountains, CA. We have isolated potential weathering products from these soils, and are analyzing them using synchrotron μXRF and μXRD as well as FullPat for a direct comparison to analyses from Gale Crater. In order to interpret the implications of the persistence of potential secondary Fe-containing phases on Mars, we are also measuring the dissolution rates of the secondary weathering products allophane, Fe-rich allophane, and hisingerite. Ongoing dissolution experiments of these materials suggest that they dissolve significantly more rapidly than more crystalline secondary minerals with similar chemical compositions. Finally, to quantify the specific conditions of past aqueous alteration in Gale Crater we are performing reactive transport modeling of a range of possible past environmental conditions. Specifically, we are testing the conditions under which a Stimson unit-like material forms from a parent material similar to Rocknest or Bagnold eolian deposits, and the conditions under which observed altered fracture zones form from a Stimson unit-like parent material. Our modeling results indicate that the formation of the Stimson unit is consistent with leaching of an eolian deposit with a solution of pH = 6-8, and that formation of the altered fracture zones is consistent with leaching with a very acidic (pH = 2-3) high sulfate solution containing Ca. These results suggest circumneutral pH conditions during authigenesis or early diagenesis in the Stimson formation sediments followed by diagenetic alteration by very acidic solutions along fracture zones.

Hausrath, Elisabeth↗

NASA NTRS2007

Airframe Noise Results from the QTD II Flight Test Program

With continued growth in air travel, sensitivity to community noise intensifies and materializes in the form of increased monitoring, regulations, and restrictions. Accordingly, realization of quieter aircraft is imperative, albeit only achievable with reduction of both engine and airframe components of total aircraft noise. Model-scale airframe noise testing has aided in this pursuit; however, the results are somewhat limited due to lack of fidelity of model hardware, particularly in simulating full-scale landing gear. Moreover, simulation of true in-flight conditions is non-trivial if not infeasible. This paper reports on an investigation of full-scale landing gear noise measured as part of the 2005 Quiet Technology Demonstrator 2 (QTD2) flight test program. Conventional Boeing 777-300ER main landing gear were tested, along with two noise reduction concepts, namely a toboggan fairing and gear alignment with the local flow, both of which were down-selected from various other noise reduction devices evaluated in model-scale testing at Virginia Tech. The full-scale toboggan fairings were designed by Goodrich Aerostructures as add-on devices allowing for complete retraction of the main gear. The baseline-conventional gear, faired gear, and aligned gear were all evaluated with the high-lift system in the retracted position and deployed at various flap settings, all at engine idle power setting. Measurements were taken with flyover community noise microphones and a large aperture acoustic phased array, yielding far-field spectra, and localized sources (beamform maps). The results were utilized to evaluate qualitatively and quantitatively the merit of each noise reduction concept. Complete similarity between model-scale and full-scale noise reduction levels was not found and requires further investigation. Far-field spectra exhibited no noise reduction for both concepts across all angles and frequencies. Phased array beamform maps show inconclusive evidence of noise reduction at selective frequencies (1500 to 3000 Hz) but are otherwise in general agreement with the far-field spectra results (within measurement uncertainty).

Elkoby, Ronen↗

NASA NTRS1976

Interference in astronomical speckle patterns

Astronomical speckle patterns are examined in an atmospheric-optics context in order to determine what kind of image quality is to be expected from several different imaging techniques. The model used to describe the instantaneous complex field distribution across the pupil of a large telescope regards the pupil as a deep phase grating with a periodicity given by the size of the cell of uniform phase or the refractive index structure function. This model is used along with an empirical formula derived purely from the physical appearance of the speckle patterns to discuss the orders of interference in astronomical speckle patterns.

Breckinridge, J. B.↗

NASA NTRS1980

A comparison of radiative transfer models for predicting the microwave emission from soils

Two general types of numerical models for predicting microwave emission from soils are compared-coherent and noncoherent. In the former, radiation in the soil is treated coherently, and the boundary conditions on the electric fields across the layer boundaries are used to calculate the radiation intensity. In the latter, the radiation is assumed to be noncoherent, and the intensities of the radiation are considered directly. The results of the two approaches may be different because of the effects of interference, which can cause the transmitted intensity at the surface (i.e., emissivity) to be sometimes higher and sometimes lower for the coherent case than for the noncoherent case, depending on the relative phases of reflected fields from the lower layers. This coupling between soil layers in the coherent models leads to greater soil moisture sampling depths observed with this type of model, and is the major difference that is found between the two types of models. In noncoherent models, the emissivity is determined by the dielectric constraint at the air/soil interface. The subsequent differences in the results are functions of both the frequency of the radiation being considered and the steepness of the moisture gradient near the surface. The calculations were performed at frequencies of 1.4 and 19.4 GHz and for two sets of soil profiles. Little difference was observed between the models at 19.4 GHz; and only at the lower frequency were differences apparent because of the greater soil moisture sampling depth at this frequency.

Schmugge, T. J.↗

DOE OSTI2024

Particle-Hole Asymmetric Ferromagnetism and Spin Textures in the Triangular Hubbard-Hofstadter Model

In a lattice model subject to a perpendicular magnetic field, when the lattice constant is comparable to the magnetic length, one enters the “Hofstadter regime,” where continuum Landau levels become fractal magnetic Bloch bands. Strong mixing between bands alters the nature of the resulting quantum phases compared to the continuum limit; lattice potential, magnetic field, and Coulomb interaction must be treated on equal footing. Using determinant quantum Monte Carlo and density matrix renormalization group techniques, we study this regime numerically in the context of the Hubbard-Hofstadter model on a triangular lattice. In the field-filling phase diagram, we find a broad wedge-shaped region of ferromagnetic ground states for filling factor ν ≤ 1 , bounded below by filling factor ν = 1 and bounded above by half filling the lowest Hofstadter subband. We observe signatures of SU(2) quantum Hall ferromagnetism at filling factors ν = 1 and ν = 3 . The phases near ν = 1 are particle-hole asymmetric, and we observe a rapid decrease in ground-state spin polarization consistent with the formation of skyrmions only on the electron doped side. At large fields, above the ferromagnetic wedge, we observe a low-spin metallic region with spin correlations peaked at small momenta. We argue that the phenomenology of this region likely results from exchange interaction mixing fractal Hofstadter subbands. The phase diagram derived beyond the continuum limit points to a rich landscape to explore interaction effects in magnetic Bloch bands. Published by the American Physical Society 2024

Ding, Jixun K.↗

DOE OSTI2024

On CCN Effects upon Convective Cold Pool Timing and Features

Abstract Cold pools produced by deep convection can initiate new convection, and their representation in larger-scale weather and climate models could improve prediction of the extent and timing of upscale growth. Cold pools originate from latent cooling from precipitation changing phase, but little attention has been paid to microphysical influences on cold pool characteristics, particularly CCN effects. Datasets obtained from the CACTI and RELAMPAGO field campaigns, along with idealized numerical modeling, are utilized to investigate the hypothesis that convective storms forming in higher-CCN environments generate their first surface rainfall later, delaying cold pool initiation. Aircraft observations of CCN and shallow convection on 9 days do suggest a CCN effect. Those ingesting more CCN contained fewer drizzle drops, although a decreased cloud depth with increasing CCN was also likely a limiting factor. In three of those cases that later developed into deep convection, the timing of cold pool onset was not ubiquitously delayed in environments with more CCN. Idealized numerical simulations suggest that an ordinary thunderstorm can experience small delays in cold pool onset with increasing CCN due to changes in graupel production, but CCN effects on the cold pool from a supercell thunderstorm can be easily overpowered by its unique dynamics. A strong inverse relationship between cold pool strength, expansion rate, and depth with increasing CCN is suggested by the results of the ordinary thunderstorm simulation. Further consideration of CCN appears warranted for future cold pool parameterization development, but other environmental factors affecting storm morphology and precipitation cannot be ignored.

Meteorology & Atmospheric Sciences↗

NASA NTRS1991

Modeling the growth phase of a substorm using the Tsyganenko model and multi-spacecraft observations - CDAW-9

The CDAW-9 Event C focused upon the early part of 3 May 1986 when a large substorm onset occurred at 0111 UT. By modifying the Tsyganenko 1989 magnetic field model, a model is constructed in which the near-earth current systems are enhanced with time to describe the observed development of the tail magnetic field during the growth phase. The cross-tail current intensity and the thickness of the current sheet are determined by comparison with three spacecraft in the near-earth tail. The location of the auroral bulge as recorded by the Viking imager is mapped to the equatorial current sheet. The degree of chaotization of the thermal electrons is estimated, and the consequences to the tail stability towards on tearing are discussed. It is concluded that the mapping of the brightening region in the auroral oval corresponds to the regions in the tail where the current sheet may be unstable towards ion tearing.

Pulkkinen, T. I.↗

NASA NTRS1995

Numerical modeling of Bridgman growth of PbSnTe in a magnetic field

In this work we study heat and mass transport, fluid motion, and solid/liquid phase change in the process of steady Bridgman growth of Pb(.8)Sn(.2)Te (LTT) in an axially-imposed uniform magnetic field under terrestrial and microgravity conditions. In particular, this research is concerned with the interrelationships among segregation, buoyancy-driven convection, and magnetic damping in the LTT melt. The main objectives are to provide a quantitative understanding of the complex transport phenomena during solidification of the nondilute binary of LTT, to provide estimates of the strength of magnetic field required to achieve the desired diffusion-dominated growth, and to assess the role of magnetic damping for space and earth based control of the buoyancy-induced convection. The problem was solved by using FIDAP and numerical results for both vertical and horizontal growth configurations with respect to the acceleration of gravity vector are presented.

Yao, Minwu↗

NASA NTRSDate not supplied

RESIDUAL DEFORMATION ANALYSIS IN COMPOSITE SHELL STRUCTURES MANUFACTURED USING AUTOMATED FIBER PLACEMENT

The manufacturing of composites typically produces residual stresses that can significantly affect the final shape of the structure. The process of automated fiber placement (AFP) has become a prominent manufacturing technique in developing layups with tailored, variable stiffness morphology. The steered patterns of fiber tows with and without overlaps produce residual deformations that are distinctive from traditional layups. Digital image correlation was used to measure the AFP lamina coefficients of thermal expansion, which were incorporated into finite element analyses (FEA) to model the cooling phase of the cure cycle. The effects of nonlinear analysis and temperature-dependent lamina properties calculated using self-consistent field micromechanics, on the resulting residual deformation of shells, were also modeled. The predicted residual deformation was analyzed by considering out-of-roundness in cylindrical shells and compared to the experimental results. The shell FEA results were well-correlated with the overall deformed shape of the AFP cylinder with overlaps, while the shell FEA model of the AFP cylinder without overlaps did not show as good of qualitative match of the deformation pattern. Analytical correlation with measured results were insensitive to material softening at elevated temperatures, geometric nonlinearities, and variations in measured lamina thermal properties. To improve the accuracy of the residual deformation analysis, these results suggest that the thermo-chemical shrinkages preceding the cooldown should be considered, as well as possible variations in ply level microstructure due to the presence of the embedded fiber tow gaps and overlaps.

Composites↗

NASA NTRS1973

Prediction of fluctuating pressure environments associated with plume-induced separated flow fields

The separated flow environment induced by underexpanded rocket plumes during boost phase of rocket vehicles has been investigated. A simple semi-empirical model for predicting the extent of separation was developed. This model offers considerable computational economy as compared to other schemes reported in the literature, and has been shown to be in good agreement with limited flight data. The unsteady pressure field in plume-induced separated regions was investigated. It was found that fluctuations differed from those for a rigid flare only at low frequencies. The major difference between plume-induced separation and flare-induced separation was shown to be an increase in shock oscillation distance for the plume case. The prediction schemes were applied to PRR shuttle launch configuration. It was found that fluctuating pressures from plume-induced separation are not as severe as for other fluctuating environments at the critical flight condition of maximum dynamic pressure.

Plotkin, K. J.↗