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DOE OSTI2026

Nanostructuring and Underscreening of Bisalt Electrolytes with Dual-Anion Effects: Insights from Small-Angle Scattering Prepeak Analysis

Using small-angle neutron scattering, we studied the nanostructure of a prototypical D(H)-bonded network electrolyte, alkaline sodium aluminate bisalt, at concentrations up to solute volume fraction of ~0.5. Analysis of the structure factor prepeak at 0.1 < Q < 1.0 Å-1 showed that its evolution is associated with nanoscopic species distribution in water-anion network., with differences in characteristic distance d between OD- and Al(OD)4- anions related to their distinct sizes and interactions. When the solute volume fraction approached 0.5, a common/maximum value of ~4.5 Å was found for the correlation length ? that characterizes the electrostatic force in concentrated electrolyte solution before precipitation occurred. This implies that the solutions’ morphology and behavior at high concentrations may be governed by geometric factors, rather than the chemistry of the specific anion. Furthermore, the scaling of ? with concentration yielded an exponent of 1.25(1), suggesting that ? is limited to a few Å. By combining the current observations of structural heterogeneity at the nanoscale, with dynamic heterogeneity at the microscopic scale from our previous quasi-elastic neutron scattering study, we have established a structural origin of local “caging” and restricted structural relaxation processes. These local solvent-solute interactions not only control dynamics heterogeneity in concentrated electrolytes but also are responsible for crystallization processes in industrial setting, such as aluminum production and radioactive waste treatment.

Wang, Hsiu-Wen↗

NASA NTRS1998

Physics of Hard Spheres Experiment (PhaSE) or "Making Jello in Space"

The Physics of Hard Spheres Experiment (PHaSE) is a highly successful experiment that flew aboard two shuttle missions to study the transitions involved in the formation of jellolike colloidal crystals in a microgravity environment. A colloidal suspension, or colloid, consists of fine particles, often having complex interactions, suspended in a liquid. Paint, ink, and milk are examples of colloids found in everyday life. In low Earth orbit, the effective force of gravity is thousands of times less than at the Earth's surface. This provides researchers a way to conduct experiments that cannot be adequately performed in an Earth-gravity environment. In microgravity, colloidal particles freely interact without the complications of settling that occur in normal gravity on Earth. If the particle interactions within these colloidal suspensions could be predicted and accurately modeled, they could provide the key to understanding fundamental problems in condensed matter physics and could help make possible the development of wonderful new "designer" materials. Industries that make semiconductors, electro-optics, ceramics, and composites are just a few that may benefit from this knowledge. Atomic interactions determine the physical properties (e.g., weight, color, and hardness) of ordinary matter. PHaSE uses colloidal suspensions of microscopic solid plastic spheres to model the behavior of atomic interactions. When uniformly sized hard spheres suspended in a fluid reach a certain concentration (volume fraction), the particle-fluid mixture changes from a disordered fluid state, in which the spheres are randomly organized, to an ordered "crystalline" state, in which they are structured periodically. The thermal energy of the spheres causes them to form ordered arrays, analogous to crystals. Seven of the eight PHaSE samples ranged in volume fraction from 0.483 to 0.624 to cover the range of interest, while one sample, having a concentration of 0.019, was included for instrument calibration.

Ling, Jerri S.↗

DOE OSTI2025

Experimental Measurements of Soot and Soot Precursors of Sustainable Aviation Fuels

Sustainable Aviation Fuels (SAFs) are promising for decarbonizing the challenging-to-electrify aerospace sector and reducing yearly greenhouse gas emissions by thousands of tons. Developing predictive detailed chemical kinetic models for SAF (and traditional) fuel mixtures necessitates a robust experimental database to elucidate the intricate pyrolysis and oxidation chemistry of SAF fuel blend components. Two critical components of SAF surrogate mixtures are iso-dodecane isomers and trans-decalin. This report characterizes the structure of three slightly sooting, laminar, non-premixed, nitrogen-diluted Planar Mixing Layer Flames (PMLFs) fueled by either pure ethylene, ethylene doped with 1500ppm of either 2,2,4,6,6-pentamethyl-heptane or trans-decalin. The flames have the same stoichiometric mixture fraction and total mole fraction of fuels in the fuel stream (X F,F = X C2H4,F + X Dopant,F = 0.26), resulting in approximately the same maximum temperature (T max ≈ 1800 K) to highlight the effect of doping on soot and its gaseous precursors. The PMLF is unconfined and established between adjacent planar jets of the fuel and oxidizer streams surrounded by annular shielding nitrogen. The flow is stabilized by exhausting the hot buoyant flame products through a slot in a downstream plate onto which the cold flow impinges. Importantly, any horizontal cross-section of the PMLF has a self-similar thermochemical structure of a reactive boundary layer that grows at increasing Height Above the Burner (HAB). Therefore, the horizontal cross-sections of a PMLF can be modeled as a One-Dimensional Counterflow Flame (1D-CF) with very low strain rates which are unachievable in traditional CFs and yield a structure that is several millimeters thick. In brief, the PMLF is ideal for performing spatially resolved measurements with minimal effects of the sampling-induced perturbations, to develop and validate detailed chemical kinetic models on time scales of a few tens of milliseconds that are relevant in aviation applications. The horizontal profiles of C0-C18 gaseous species at HAB = 50 mm and soot volume fraction at 25 and 50 mm are measured using capillary sampling followed by GC-MS analyses and Laser Induced Emission Spectroscopy (LIES), respectively. Additionally, the Elastic Laser Light Scattering (E-LLS) coefficient is measured at HAB = 50 mm and 25 mm to determine the strain rates of the 1D-CFs equivalent to the characterized PMLF horizontal cross sections and the profile of the E-LLS equivalent diameter of soot. The comparison of the results in the base PMLF fueled only by ethylene with those in either doped PMLF in which 1500 ppm of ethylene are replaced with 2,2,4,6,6-pentamethyl-heptane or trans-decalin, reveals that the doping increases the mole fraction of several Polycyclic Aromatic Hydrocarbons (PAHs) at both HABs by a factor of approximately 2.5, and the soot volume fraction at both HABs by factors of ~1.5 for 2,2,4,6,6-pentamethyl-heptane and ~1.25 for trans-decalin doping, respectively. Conversely, doping causes a near doubling of the soot equivalent diameter only at HAB = 50 mm, without significant effects at 25 mm. The experimental results partially validate the tested state-of-the-art detailed chemical kinetic model and also point toward the further improvement of its predictive capabilities.

10 SYNTHETIC FUELS↗

NASA NTRS1983

Low cycle fatigue behavior of aluminum/stainless steel composites

Composites consisting of an aluminum matrix reinforced with various volume fractions of stainless steel wire were fabricated by hot die pressing under various conditions of temperature, time, and pressure. The composites were tested in plane bending to complete fracture under cycle loading, and the results were analyzed on a computer to obtain a statistically valid mathematical relationship between the low-cycle fatigue life and the fiber volume fraction of the composite. The fractured surfaces of the composites were examined by scanning electron microscopy to identify the characteristic features of fatigue damage. Fatigue damage mechanisms are proposed and discussed.

Bhagat, R. B.↗

NASA NTRS1993

Unit cell geometry of 3-D braided structures

The traditional approach used in modeling of composites reinforced by three-dimensional (3-D) braids is to assume a simple unit cell geometry of a 3-D braided structure with known fiber volume fraction and orientation. In this article, we first examine 3-D braiding methods in the light of braid structures, followed by the development of geometric models for 3-D braids using a unit cell approach. The unit cell geometry of 3-D braids is identified and the relationship of structural parameters such as yarn orientation angle and fiber volume fraction with the key processing parameters established. The limiting geometry has been computed by establishing the point at which yarns jam against each other. Using this factor makes it possible to identify the complete range of allowable geometric arrangements for 3-D braided preforms. This identified unit cell geometry can be translated to mechanical models which relate the geometrical properties of fabric preforms to the mechanical responses of composite systems.

Du, Guang-Wu↗

NASA NTRS2002

Universal Features of the Fluid to Solid Transition for Attractive Colloidal Particles

Attractive colloidal particles can exhibit a fluid to solid phase transition if the magnitude of the attractive interaction is sufficiently large, if the volume fraction is sufficiently high, and if the applied stress is sufficiently small. The nature of this fluid to solid transition is similar for many different colloid systems, and for many different forms of interaction. The jamming phase transition captures the common features of these fluid to solid translations, by unifying the behavior as a function of the particle volume fraction, the energy of interparticle attractions, and the applied stress. This paper describes the applicability of the jamming state diagram, and highlights those regions where the fluid to solid transition is still poorly understood. It also presents new data for gelation of colloidal particles with an attractive depletion interaction, providing more insight into the origin of the fluid to solid transition.

Cipelletti, L.↗

DOE OSTI2024

Dynamic data-driven multiscale modeling for predicting the degradation of a 316L stainless steel nuclear cladding material

Here, we have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗

NASA NTRS1986

SiC fiber reinforced reaction-bonded Si3N4 composites

A technique for fabricating strong and tough SiC fiber reinforced reaction bonded Si3N4 matrix composites (SiC/RBSN) was developed. Using this technique, composites containing approximately 23, 30, and 40 volume fractions of aligned 140 micron diameter, chemically vapor deposited SiC fibers were fabricated. The room temperature physical and mechanical properties were evaluated. The results for composite tensile strength, bend strength, and fracture strain indicate that the composite displays excellent properties when compared with the unreinforced matrix of comparable porosity. The composite stress at which the matrix first cracks and the ultimate composite fracture strength increase with increasing volume fraction of fibers, and the composite fails gracefully. The mechanical property data of this ceramic composite are compared with similar data for unreinforced commercially available Si3N4 materials and for SEP SiC/SiC composites.

Bhatt, Ramakrishna T.↗

NASA NTRS2015

Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite, while the effect on the axial properties is shown to be insignificant.

molecular dynamics↗

NASA NTRS2015

Mechanical Properties of Graphene Nanoplatelet Carbon Fiber Epoxy Hybrid Composites: Multiscale Modeling and Experiments

computational mechanics↗

NASA NTRS2015

Mechanical Properties of Graphene Nanoplatelet/Carbon Fiber/Epoxy Hybrid Composites: Multiscale Modeling and Experiments

Because of the relatively high specific mechanical properties of carbon fiber/epoxy composite materials, they are often used as structural components in aerospace applications. Graphene nanoplatelets (GNPs) can be added to the epoxy matrix to improve the overall mechanical properties of the composite. The resulting GNP/carbon fiber/epoxy hybrid composites have been studied using multiscale modeling to determine the influence of GNP volume fraction, epoxy crosslink density, and GNP dispersion on the mechanical performance. The hierarchical multiscale modeling approach developed herein includes Molecular Dynamics (MD) and micromechanical modeling, and it is validated with experimental testing of the same hybrid composite material system. The results indicate that the multiscale modeling approach is accurate and provides physical insight into the composite mechanical behavior. Also, the results quantify the substantial impact of GNP volume fraction and dispersion on the transverse mechanical properties of the hybrid composite while the effect on the axial properties is shown to be insignificant.

nanocomposites↗

NASA NTRS2002

Fluid Dynamics of Bubbly Liquids

Experiments have been performed to study the average flow properties of inertially dominated bubbly liquids which may be described by a novel analysis. Bubbles with high Reynolds number and low Weber number may produce a fluid velocity disturbance that can be approximated by a potential flow. We studied the behavior of suspensions of bubbles of about 1.5 mm diameter in vertical and inclined channels. The suspension was produced using a bank of 900 glass capillaries with inner diameter of about 100 microns in a quasi-steady fashion. In addition, salt was added to the suspension to prevent bubble-bubble coalescence. As a result, a nearly monodisperse suspension of bubble was produced. By increasing the inclination angle, we were able to explore an increasing amount of shear to buoyancy motion. A pipe flow experiment with the liquid being recirculated is under construction. This will provide an even larger range of shear to buoyancy motion. We are planning a microgravity experiment in which a bubble suspension is subjected to shearing in a couette cell in the absence of a buoyancy-driven relative motion of the two phases. By employing a single-wire, hot film anemometer, we were able to obtain the liquid velocity fluctuations. The shear stress at the wall was measured using a hot film probe flush mounted on the wall. The gas volume fraction, bubble velocity, and bubble velocity fluctuations were measured using a homemade, dual impedance probe. In addition, we also employed a high-speed camera to obtain the bubble size distribution and bubble shape in a dilute suspension. A rapid decrease in bubble velocity for a dilute bubble suspension is attributed to the effects of bubble-wall collisions. The more gradual decrease of bubble velocity as gas volume fraction increases, due to subsequent hindering of bubble motion, is in qualitative agreement with the predictions of Spelt and Sangani for the effects of potential-flow bubble-bubble interactions on the mean velocity. The ratio of the bubble velocity variance to the square of the mean is 0(0.1). For these conditions Spelt and Sangani predicted that the homogeneous suspension would be unstable and clustering into horizontal rafts will take place. Evidence for bubble clustering is obtained by analysis of video images. The liquid velocity variance is larger than would be expected for a homogeneous suspension and the liquid velocity frequency spectrum indicates the presence of velocity fluctuations that are slow compared with the time for the passage of an individual bubble. These observations provide further evidence for bubble clustering.

Tsang, Y. H.↗

DOE OSTI2025

Anion exchange membranes based on (3-acrylamidopropyl) trimethylammonium chloride (APTA) and phenyl Acrylate: Impact of crosslinker and crosslinker content on physiochemical properties and transport behavior of acetate and formate

CO 2 reduction cells are innovative devices that convert CO 2 into valuable chemicals, such as formate (OFm - ) and acetate (OAc - ), at the cathode. One of the key challenges in these devices is the development of ion exchange membranes that enable the transport of charge carriers between electrodes while minimizing the transfer of CO 2 reduction products. This study focuses on the preparation and characterization of crosslinked anion exchange membranes (AEMs) made of phenyl acrylate (PA) and (3-acrylamidopropyl) trimethylammonium chloride (APTA), crosslinked with either poly(ethylene glycol) diacrylate (PEGDA) or N,N’-methylenebisacrylamide (MBAA). Here, the membranes are characterized to understand their physiochemical properties and corresponding transport behavior through characterization of water volume fraction, mechanical properties, ionic conductivity, ion exchange capacity, water contact angle, glass transition temperature as well as their permeability and solubility to formate and acetate. MBAA crosslinked membranes exhibit higher Young’s modulus and lower strain at break compared to PEGDA-crosslinked membranes, which is attributed to their shorter chain length. Within a series of membranes of varied comonomer content, for either PEGDA or MBAA as crosslinker, permeabilities generally follow free volume theory (increasing permeability with increasing water content where water content increases with decreasing crosslinker content). Interestingly, for membranes with different crosslinkers but analogous water volume fraction significant differences (∼2 orders of magnitude) in permeability are observed which we attribute to differences in chain mobility as characterized through the glass transition temperature.

25 ENERGY STORAGE↗

NASA NTRS1986

Ultrasonic measurement of porosity in casts and welds

The development of a quantitative nondestructive method which involves ultrasonic attenuation measurements in frequency domain to determine volume fraction of porosity in aluminum cast is discussed. The aluminum alloy A357 casting samples were produced at the Ohio State University Foundry with controlled porosity contents ranging from 0% to 6%. A computer controlled system was used to direct ultrasonic beam to a test sample to different places to conduct ultrasonic attenuation measurements. The plot of attenuation coefficients as a function of frequency was then evaluated based on existing theories to determine volume fraction of porosity and pore size.

Adler, L.↗

NASA NTRS2022

Effects of Debulking on the Fiber Microstructure and Void Distribution in Carbon Fiber Reinforced Plastics

Carbon Fiber Reinforced Plastics (CFRPs) are widely used due to their high stiffness to weight ratios. A common process manufacturers use to increase the strength to weight ratio is debulking. Debulking is the process of compacting a dry fibrous reinforcement prior to resin infusion. This process is meant to decrease the average inter-fiber distance, effectively increasing the fiber volume fraction of the sample. While this process is widely understood macroscopically its effects on fibrous microstructures have not yet been well characterized. The aim of this work is to compare the microstructures of three CFRP laminates, varying only the debulking step in the manufacturing process. High resolution serial sections of all three laminates were taken for analysis. Using these scans, the fiber positions were reconstructed. Statistical descriptors such as local fiber and void volume fractions, fiber orientation, and void distribution and morphology were then generated for each sample. Fiber clusters present within the material were identified and analyzed for each level of debulking applied. Using these descriptors, the effects of debulking on the morphology and organization of the composite microstructure was evaluated.

carbon fiber↗

DOE OSTI2024

Strain phase equilibria and phase‐field method of ferroelectric polydomain: A case study of monoclinic K x Na 1 − x NbO 3 thin films

Abstract Knowledge of the thermodynamic equilibria and domain structures of ferroelectrics is critical to establishing their structure–property relationships that underpin their applications from piezoelectric devices to nonlinear optics. Here, we establish the strain condition for strain phase separation and polydomain formation and analytically predict the corresponding domain volume fractions and wall orientations of, relatively low symmetry and theoretically more challenging, monoclinic ferroelectric thin films by integrating thermodynamics of ferroelectrics, strain phase equilibria theory, microelasticity, and phase‐field method. Using monoclinic K x Na 1 − x NbO 3 (0.5 < x < 1.0) thin films as a model system, we establish the polydomain strain–strain phase diagrams, from which we identify two types of monoclinic polydomain structures. The analytically predicted strain conditions of formation, domain volume fractions, and domain wall orientations for the two polydomain structures are consistent with phase‐field simulations and in good agreement with experimental results in the literature. The present study demonstrates a general, powerful analytical theoretical framework to predict the strain phase equilibria and domain wall orientations of polydomain structures applicable to both high‐ and low‐symmetry ferroelectrics and provide fundamental insights into the equilibrium domain structures of ferroelectric K x Na 1 − x NbO 3 thin films that are of technology relevance for lead‐free dielectric and piezoelectric applications.

36 MATERIALS SCIENCE↗

NASA NTRS2015

A Numerical and Experimental Study of Coflow Laminar Diffusion Flames: Effects of Gravity and Inlet Velocity

In this work, the influence of gravity, fuel dilution, and inlet velocity on the structure, stabilization, and sooting behavior of laminar coflow methane-air diffusion flames was investigated both computationally and experimentally. A series of flames measured in the Structure and Liftoff in Combustion Experiment (SLICE) was assessed numerically under microgravity and normal gravity conditions with the fuel stream CH4 mole fraction ranging from 0.4 to 1.0. Computationally, the MC-Smooth vorticity-velocity formulation of the governing equations was employed to describe the reactive gaseous mixture; the soot evolution process was considered as a classical aerosol dynamics problem and was represented by the sectional aerosol equations. Since each flame is axisymmetric, a two-dimensional computational domain was employed, where the grid on the axisymmetric domain was a nonuniform tensor product mesh. The governing equations and boundary conditions were discretized on the mesh by a nine-point finite difference stencil, with the convective terms approximated by a monotonic upwind scheme and all other derivatives approximated by centered differences. The resulting set of fully coupled, strongly nonlinear equations was solved simultaneously using a damped, modified Newton's method and a nested Bi-CGSTAB linear algebra solver. Experimentally, the flame shape, size, lift-off height, and soot temperature were determined by flame emission images recorded by a digital camera, and the soot volume fraction was quantified through an absolute light calibration using a thermocouple. For a broad spectrum of flames in microgravity and normal gravity, the computed and measured flame quantities (e.g., temperature profile, flame shape, lift-off height, and soot volume fraction) were first compared to assess the accuracy of the numerical model. After its validity was established, the influence of gravity, fuel dilution, and inlet velocity on the structure, stabilization, and sooting tendency of laminar coflow methane-air diffusion flames was explored further by examining quantities derived from the computational results.

microgravity↗

NASA NTRS2004

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

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

Gates, Thomas S.↗