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Results for “Effective properties”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Influence of Ga doping on magnetic properties, magnetocaloric effect, and electronic structure of pseudobinary GdZn 1 - x Ga x ( x = 0 - 0.1 )

Here, we explore the impact of introducing IIIA-group element Ga in place of IIB-group element Zn in binary intermetallic GdZn on its magnetic and magnetocaloric properties, as well as explicate the modified electronic band structure of the compound. The magnetic transition temperature of the compound decreases with the increase of Ga concentration in GdZn 1-x ⁢Ga x ⁢(x = 0–0.1) while the crystal structure (CsCl prototype) and lattice parameters remain unchanged. Our detailed analysis of magnetization and magnetocaloric data conclusively proves that long-ranged magnetic ordering exists in the sample, despite the magnetic interaction considerably weakening with the increase of Ga. The experimental data are rationalized using both a theoretical machine-learning model and first-principle density functional theory. The electronic band structure of GdZn is manifested with some unusual complex features which gradually diminish with Ga doping and the conventional sinusoidal feature of Ruderman-Kittel-Kasuya-Yosida-type interactions also disappears. A mean-field theory model is developed and can successfully describe the overall magnetocaloric behavior of the GdZn 1-x⁢ Ga x series of samples.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of carbon substitution on magnetic properties and magnetocaloric effects in Mn 65-x Ga 17 C 18+x compounds

This study involved the tuning of the magnetic, magnetocaloric, and room-temperature structural properties of Mn 65-x Ga 17 C 18+x (0 ≤ x ≤ 4) compounds prepared using a high-energy ball milling (HEBM) technique. This study indicates that the crystal structure of all the compounds can be described as an anti-perovskite cubic structure with the Pm-3m space group and the crystal cell volume decreases with increasing carbon concentration. The system shows a first-order structural phase transition at a temperature T=T M between two cubic phases having different magnetic structures. The phases are characterized by antiferromagnetic (AFM) and ferromagnetic (FM) -like behavior at low (T < T M ) and high (T M > T) temperature regions, respectively. A suppression of the AFM phase was observed with increasing C concentration. The temperature-induced first-order transitions (FOTs) were found to possess a small thermal hysteresis in the magnetization (~2-3 K) in an applied magnetic field of H = 50 kOe. Magnetic entropy changes estimated from isothermal magnetization curves indicate that the largest value of the magnetic entropy change of |ΔS M | = 2.1 J kg -1 K -1 for x = 4 with ΔH = 50 kOe, with a relative cooling power (RCP) of ~190 J kg -1 . Furthermore, high-energy ball milling (HEBM), a scalable technique, has been demonstrated as a viable method to synthesize magnetocaloric materials with substantial RCP values.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enforcing global constraints for the dispersion closure problem: τ 2 -SIMPLE algorithm

Permeability and effective dispersion tensors are critical parameters to characterize flow and transport in porous media at the continuum scale. Homogenization theory defines a framework in which such effective properties are first computed from solving a closure problem in a repeating unit cell of the periodic microstructure and then used in a macroscopic formulation for efficient computation. The closure problem is formulated as a local boundary value problem subjected to global constraints, which guarantee the uniqueness of the solution and can be difficult to satisfy for complex geometries and at high flow conditions. These constraints also ensure that pore-scale pressure, velocity, and concentration fields can be accurately reconstructed from the closure variable. Building on a previous work, here we present a framework that allows to satisfy global constraints associated to both the permeability and the dispersion closure problems by introducing two artificial time scales. The algorithm, called τ 2 -SIMPLE, computes both permeability and effective dispersion given an arbitrarily complex geometry and flow condition. Furthermore, this algorithm is demonstrated to be accurate for both 2D and 3D geometries across varying flow conditions, and thus it can be used to quickly characterize effective properties from porous media images in many applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Co-optimization of fuel properties, combustion system geometry, and injection strategy for conventional diesel fuel

Here, studies have shown that fuel properties can impact an engine’s operation in several ways, including ignition delay, sooting tendency, mixture formation, and combustion temperature. In mixing-controlled compression ignition (MCCI) engines, the fuel system design and piston bowl geometry significantly affect combustion performance and emissions. Based on current information, it is difficult to draw conclusions about fuel property effects and sensitivities. The central fuel hypothesis approach used in the US Department of Energy Co-Optima program has worked well for spark ignition fuels: identifying critical fuel property ranges is sufficient to screen fuel blends that are expected to maximize efficiency and reduce pollutant emissions. However, for MCCI-relevant fuels, the information gained from past studies is not sufficient to build such a merit function or to allow for performing a similar screening of fuel blends. It is hypothesized that a co-optimization of a fuel’s physical and chemical properties, combustion system geometry, and injection strategy could leverage synergies between the effects of the fuel properties and geometries, resulting in improved performance over state-of-the-art. A machine learning–assisted unconstrained global optimization algorithm was used to explore a design space comprising 23 independent variables. The results show that physical property effects were minimal even for large variations in fuel properties, and the only interaction effect that was observed was the effect of varied fuel density parameters on fuel/air mixture formation. Nevertheless, these interactions were not sufficient in magnitude to significantly affect optimization results. Therefore, analysis of the results suggests that fuel physical properties cannot be leveraged in a co-optimization context to increase engine efficiency.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Effects of Encapsulant Properties on the Thermo-Mechanical Reliability of Double-Side Cooled Power Modules for Traction Inverters

Double-side cooled power modules are being developed for next-generation traction inverters due to their better heat extraction, lower profile, and lower parasitic inductances. However, due to their rigid structure, they cause reliability concerns arising from high thermo-mechanical stresses at the interconnection joints in the module. In this work, a materials-based approach using rigid encapsulants is presented for reducing thermo-mechanical fatigue. Finite-element thermo- mechanical simulations were performed to examine the effects of the elastic modulus and coefficient of thermal expansion of epoxy- based encapsulants on the bond deformation inside a double-side cooled power module. It was found that a rigid encapsulant with a high modulus of 6.0 GPa or above and a coefficient of thermal expansion around 20 ppm/oC would improve the thermo- mechanical reliability of double-side cooled power modules by decreasing the permanent bond deformation inside the modules by 50-60%.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Ultrasound-Assisted Nonthermal, Nonequilibrium Separation of Organic Molecules from Their Binary Aqueous Solutions: Effect of Solute Properties on Separation

The separation of organic molecules in downstream processes, such as distillation, plays a vital role in biobased chemical production. A comprehensive study was performed here using ultrasonic energy to separate 11 organic molecules from their binary aqueous solutions under nonthermal, nonequilibrium, and phase-change free conditions. A batch sonoseparator with a three-stage mist collection unit allowed direct analysis of ultrasound-generated mist with an HPLC/GC and differentiation and quantification of the vapor and mist. The results showed that the alcohols (1-butanol, ethanol, 1-propanol, and methanol) and acetone were enriched in the ultrasound-generated mist with enrichment ratios of 3.2–5. On the other hand, ethylene glycol, glycerol, γ-valerolactone (GVL), glucose, and sucrose were diluted with dilution ratios in the range of 2.04–15.7 in the mist and vapor generated by ultrasound (or concentrated in the bulk solution). No enrichment nor dilution of acetic acid was observed. The role of various physicochemical parameters such as dynamic viscosity, surface tension, Henry’s law of solubility constant, vapor pressure, and octanol–water partition coefficient in the enrichment was examined. Furthermore, the hydrophobicity of the organic molecules represented by the octanol–water partition coefficient was found to play a crucial role in determining the separation characteristics of the molecules in ultrasound-generated mist and vapor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Spin reorientations in structurally metastable, disordered, and hexagonal Cr 7 ⁢Te 8

Vapor deposited two-dimensional Cr 7 ⁢Te 8 displays unusual temperature dependent Hall effect properties, including a room-temperature anomalous Hall effect, sign reversals of the Hall resistivity on cooling, and a peak in the Hall resistivity at low temperatures. The two-dimensional Cr 7⁢ Te 8 heterostructures that form the basis of these measurements are hexagonal in structure. We study the magnetic and structural properties of bulk Cr 7 ⁢Te 8 synthesized by quenching from 1000⁢°C with the goal of relating the magnetic, structural, and electronic properties. This quenched phase is metastable, hexagonal, and displays different magnetic properties from the slow-cooled and more thermodynamically stable monoclinic phase. High-resolution x-ray diffraction of the quenched hexagonal phase finds a first-order transition to a lower symmetry monoclinic phase on heating above ∼550 K. Magnetic susceptibility measurements of the quenched hexagonal phase reveal ferromagnetic ordering above room temperature, along with the two distinct transitions at ∼220 K and ∼70 K. Through neutron diffraction studies, we find the ∼220 K anomaly is a spin reorientation transition of the ferromagnetically aligned magnetic moments and the ∼70K feature represents a transition from a high-temperature ferromagnet to a low-temperature antiferromagnet. We suggest that these magnetic transitions are related to changes in the unit-cell dimensions and are connected to the temperature-dependent Hall resisitivity studied in two-dimensional heterostructures. This implies a link between structural, magnetic, and electronic properties in the “pseudo” two-dimensional chromium tellurides.

Chemical synthesis↗
DOE OSTI2026

Aviation Fuel Characterization at Operationally Relevant Conditions

To accelerate approval and potentially expand the allowable property range for aviation fuels, we are using high performance computing simulations to reveal fuel property effects on aviation combustor performance. These simulations are supported by fuel property measurements over temperatures and pressures that the fuel experiences in an aircraft engine and by validated chemical kinetics models for SAF combustion. Here we report density, viscosity, and surface tension results for conventional jet fuel and multiple synthetic fuels from -30 degrees Celsius to 200 degrees Celsius (-40 degrees Celsius for viscosity) and 1 atm to 70 atm including an assessment of method repeatability. Properties of surrogate mixtures are also investigated. Distillation, ICN, LHV, flashpoint, and Cp are also reported, and data are being used to develop models to predict fuel properties from composition (GCxGC).

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

The nontrivial effects of annealing on superconducting properties of Nb single crystals

The effect of annealing on the superconducting properties of niobium single crystals was studied using optical, magnetic, and scanning tunneling microscopy (STM) methods. Pieces of the same crystal boule were studied before and after the annealing at 800 ${^\circ}\textrm{C}$, 1400 ${^\circ}\textrm{C}$, and near the melting point of niobium (2477 ${^\circ}\textrm{C}$). The initial samples had a high hydrogen content and low-temperature imaging revealed large hydrides (hundreds of micrometers) appearing below 190 K. The formation of these large precipitates is already completely suppressed by annealing at 800 ${^\circ}\textrm{C}$. However, the overall superconducting properties of the annealed samples did not improve and, in fact, worsened. In particular, the superconducting transition temperature decreased, the upper critical field increased, and the pinning strength increased. In the STM study, the sample was annealed initially at 400 ${^\circ}\textrm{C}$, measured, annealed at 1700 ${^\circ}\textrm{C}$, and measured again. The STM revealed a ‘dirty’ superconducting gap with a significant spatial variation in tunneling conductance after annealing at 400 ${^\circ}\textrm{C}$. The clean gap was recovered after annealing at 1700 ${^\circ}\textrm{C}$. This is likely due to oxygen redistribution near the surface, which is always covered by oxide layers in as-grown crystals. Our results indicate that vacuum annealing at least up to 1400 ${^\circ}\textrm{C}$, while removing a large percentage of hydrogen, introduces additional nanosized defects, likely hydride precipitates, that act as efficient pair-breaking and pinning centers. The dimensionless scattering rate is estimated to have increased from $\Gamma = 0.2$ to about $\Gamma = 0.4$ after annealing at 1400 ${^\circ}\textrm{C}$. These results on single crystals differ drastically from those obtained in polycrystalline bulk niobium (i.e. cut from superconducting radio-frequency cavities), where annealing is known to have a significant positive effect that is attributed to the improvement of the crystalline structure masking the more subtle influence of the hydrides.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

End of Summer Presentation: What I did over the course of 13 weeks

Outline/Objective - Objective: Determining Young's Module (E) for custom PCBs where properties are unknown or are not analytically possible - E is used in bending and modular frequency calculations; Outline - PCB effective property calculations; FEA and analytical solutions comparisons; Experimental method to determine E

42 ENGINEERING↗
DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗
DOE OSTI2025

hashin_shtrikman_mp: a package for the optimal design and discovery of multi-phase composite materials

hashin_shtrikman_mp is a tool for composites designers who have desired composite properties in mind, but who do not yet have an underlying formulation. The library utilizes the tightest theoretical bounds on the effective properties of composite materials with unspecified microstructure – the Hashin-Shtrikman bounds – to identify candidate theoretical materials, find real materials that are close to the candidates, and determine the optimal volume fractions for each of the constituents in the resulting composite. Its features include (i) leveraging of materials in the Materials Project database, (ii) integration with the Materials Project API, (iii) use of genetic machine-learning, (iv) agnosticism to underlying microstructure, and (v) ultimate engineering application, make it a tool with much broader applications than its predecessors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Multiscale modeling of packed-bed microwave reactors and estimation of intrinsic materials' permittivity

Modeling of packed-bed microwave reactors relies on an accurate representation of particle size, shape, and distribution within the bed, as well as the particles' dielectric properties. The measured permittivity of microwave susceptors (powders or structured materials) depends on the geometric features of the particles and the porosity of the bed, as well as the specific form factor of a structured material. These are effective properties and cannot be used to analyze other reactor configurations unless the geometric effects are removed. Therefore, we introduce a methodology for extracting the intrinsic particle permittivity from experimentally measured effective permittivity by combining cavity-based measurements with multiscale simulations and machine learning. Further, we develop the first multiscale model of packed-bed microwave reactors that incorporate particle effects (geometric features, random packing, and particle contact). This approach bridges macroscopic observables with mesoscopic physics, enabling analysis of local hotspots, arcing, and contact effects that control reactor performance. Using polymer-based spherical activated carbon (PBSAC) and silicon carbide (SiC) as examples, we demonstrate that the inferred particle permittivity is consistent with independent experimental heating profiles we collect from microwave reactors without adjustable parameters. Finally, this methodology establishes a foundation for predictive, multiscale design of microwave packed-bed reactors that explicitly accounts for particle-scale effects, enabling the estimation of intrinsic permittivity for the first time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Design, fabrication, and testing of a water-cooled tungsten-foam high-heat flux plasma-facing module

Here, we present a comprehensive study detailing the design, fabrication and testing a new modular “finger” component, featuring a hexagonal tungsten foam armor tile bonded to the top surface of the water-cooled finger unit. The mechanical, thermal, and particle transport properties of the tungsten foam armor were determined for a wide range of porosity and cell size, and then combined in an equivalent solid material with “effective” properties suitable for large-scale simulations. A series of 3-D multiphysics simulations for coupled thermal and mechanical behavior of the “finger” module are used to optimize the design before fabrication. The simulation results show that, for the expected experimental conditions, a safe range of heat flux and foam porosity is possible for both water-cooling and helium-cooling. Based on these multiphysics simulations, an optimum finger cooling module has been fabricated at Ultramet, Inc. A series of experiments were designed to study the thermomechanical performance of the “finger” unit under steady-state and transient thermal loading at surface heat flux up to 16 MW/m 2 in the High Energy Flux Test facility (HEFTY) at UCLA. Testing conditions included low-power, steady-state plasma exposure at 6 MW/m 2 , followed by severe high heat flux cycles at 16 MW/m 2 . Results of these tests are explained through comparisons with multiphysics simulations. To eliminate the effects of thermomechanical damage carried out on a module on its thermo-mechanical response on a subsequent test, three different yet identically designed and fabricated finger modules were tested. The results show that the current design is capable of cooling the walls of fusion devices at surface heat flux up to 6 MW/m 2 without failure, and that the failure heat flux limit is below 16 MW/m 2 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗