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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine-learning-assisted deciphering of microstructural effects on ionic transport in composite materials: A case study of Li 7 La 3 Zr 2 O 12 -LiCoO 2

The effective diffusivity of ionic species in multiphase materials is critical for the design and function of composite materials for electrochemical energy storage. In practice, effective diffusivity depends sensitively not only on the intrinsic diffusivities of constituting materials but also on their topological arrangement; nevertheless, these coupled contributions are oversimplified in most analytical models. Here, we combine atomistically informed mesoscale modeling and machine learning (ML) analysis to unravel how such features affect effective diffusivity in two-phase composites. Using the Li 7 La 3 Zr 2 O 12 -LiCoO 2 composite solid-state battery cathode as a model system, we compute effective diffusivity for 600 distinct dense polycrystalline microstructures with different topological configurations of grains, grain boundaries, and heterointerfaces. We verify that in addition to atomic-scale variabilities, microstructural feature diversity can significantly impact effective transport properties. Across the ensemble of test microstructures, this often results in bimodal distributions of effective diffusivity that encompass two qualitatively distinct operating mechanisms, which we identify via flux analysis. An ML approach reveals that the most critical determining factors for effective diffusivity are the connectivity of bulk phases and their heterointerfaces. The role of ionic mobility at the heterointerfaces is also discussed. These insights highlight the combined importance of microstructure and interface engineering in tuning the transport properties of ionic species in composite materials. In conclusion, our framework can also be extended for understanding generic microstructure-property relationships in other complex multiphase materials.

25 ENERGY STORAGE↗
DOE OSTI2021

Rayleigh–Taylor and Richtmyer–Meshkov instabilities: A journey through scales

Hydrodynamic instabilities such as Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities usually appear in conjunction with the Kelvin–Helmholtz (KH) instability and are found in many natural phenomena and engineering applications. They frequently result in turbulent mixing, which has a major impact on the overall flow development and other effective material properties. This can either be a desired outcome, an unwelcome side effect, or just an unavoidable consequence, but must in all cases be characterized in any model. The RT instability occurs at an interface between different fluids, when the light fluid is accelerated into the heavy. The RM instability may be considered a special case of the RT instability, when the acceleration provided is impulsive in nature such as that resulting from a shock wave. Here in this pedagogical review, we provide an extensive survey of the applications and examples where such instabilities play a central role. First, fundamental aspects of the instabilities are reviewed including the underlying flow physics at different stages of development, followed by an overview of analytical models describing the linear, nonlinear and fully turbulent stages. RT and RM instabilities pose special challenges to numerical modeling, due to the requirement that the sharp interface separating the fluids be captured with fidelity. These challenges are discussed at length here, followed by a summary of the significant progress in recent years in addressing them. Examples of the pivotal roles played by the instabilities in applications are given in the context of solar prominences, ionospheric flows in space, supernovae, inertial fusion and pulsed-power experiments, pulsed detonation engines and Scramjets. Progress in our understanding of special cases of RT/RM instabilities is reviewed, including the effects of material strength, chemical reactions, magnetic fields, as well as the roles the instabilities play in ejecta formation and transport, and explosively expanding flows. The article is addressed to a broad audience, but with particular attention to graduate students and researchers who are interested in the state-of-the-art in our understanding of the instabilities and the unique issues they present in the applications in which they are prominent.

42 ENGINEERING↗
DOE OSTI2022

In-plane and through-plane dielectric properties of graphene oxide membrane: Effect of Al 3 + modification

A graphene oxide (GO) membrane can be used in structural dielectric capacitors and planar micro-supercapacitors as a dielectric separator material due to its excellent through-plane and in-plane dielectric properties. The ability to tailor the dielectric properties of the GO membrane is crucial for dielectric applications. We believe this to be the first demonstration describing how Al 3+ ions impact the dielectric properties of the GO membrane through cation to oxygenated functional groups interactions. In this work, the Al 3+ -modification to the GO membrane was realized through a facile pre-coordination method followed by layer-by-layer assembling. The influence of Al 3+ on the GO membranes’ through-plane and in-plane dielectric properties (dielectric constant and dielectric loss) was investigated in the frequency range from 0.01 Hz to 10 5 Hz. Plane-to-plane and edge-to-edge Al 3+ coordination with the functional group on the basal plane or edge of the GO sheets was proposed to understand the metal ion's impact on the dielectric properties. The results demonstrated that the Al 3+ modification was an effective strategy to tailoring the GO membranes’ dielectric properties in a low frequency regime and further suggested the possibility of designing dielectric GO membranes with controllable dielectric performance. At a low frequency range (0.01–1 Hz), the addition of Al 3+ increased the through-plane dielectric constant and decreased the in-plane dielectric constant. In terms of dielectric loss, unmodified GO membranes exhibited a higher in-plane dielectric loss than the through-plane dielectric loss. Al 3+ -modified GO membranes exhibited increased through-plane dielectric loss and decreased in-plane dielectric loss compared to the unmodified GO membranes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of a guide field on the turbulence like properties of magnetic reconnection

The effect of an external guide field on the turbulence-like properties of magnetic reconnection is studied using five different 2.5D kinetic particle-in-cell (PIC) simulations. The magnetic energy spectrum is found to exhibit a slope of approximately −5/3 in the inertial range, independent of the guide field. On the contrary, the electric field spectrum in the inertial range steepens more with the guide field and approaches a slope of −5/3. In addition, spectral analysis of the different terms of the generalized Ohm's law is performed and found to be consistent with PIC simulations of turbulence and MMS observations. Finally, the guide field effect on the energy transfer behavior is examined using the von Kármán–Howarth (vKH) equation based on incompressible Hall-MHD. The general characteristics of the vKH equation with constant rate of energy transfer in the inertial range are consistent in all the simulations. This suggests that the qualitative behavior of energy spectrum and energy transfer in reconnection are similar to that of turbulence, indicating that reconnection fundamentally involves an energy cascade.

Physics↗
DOE OSTI2021

Effect of docetaxel on mechanical properties of ovarian cancer cells

Docetaxel could inhibit the proliferation of tumor cells by targeting microtubules. The extension of cellular microtubules plays an important role in the invasion and metastasis of tumor cells. This paper aims to study the distribution and mechanical properties of cytoskeletal proteins with low concentration of docetaxel. MTT assay was used to detect the minimum drug activity concentration of docetaxel on SKOV-3 cells, fluorescence staining was used to analyze the distribution of cytoskeleton proteins, scanning electron microscopy(SEM) was used to observe the morphology of single cells, and atomic force microscopy(AFM) was used to determine the microstructure and mechanical properties of cells. The results showed that the IC{sub 10} of docetaxel was 1 ng/ml. Docetaxel can effectively inhibit the formation of cell pseudopodia, hinder the indirectness between cells, reduce the cell extension area, and make the cells malformed. In addition, when AFM analyzes the effects of drugs on cell microstructure and mechanical properties, the average cell surface roughness and cell height are positively correlated with the concentration of docetaxel. Especially when the concentration was 100 ng/ml, the adhesion decreased by 37.04% and Young's modulus increased by 1.57 times compared with the control group. This may be because docetaxel leads to microtubule remodeling and membrane protein aggregation, which affects cell microstructure and increases cell strength, leading to significant changes in the mechanical properties of ovarian cells. This is of great significance to the study of the formation mechanism of tumor cell invasion and migration activities mediated by actin.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Thermodynamic properties of ε -Fe with thermal electronic excitation effects on vibrational spectra

The thermodynamic properties of hexagonal-close-packed iron (ε–Fe) are essential for investigating the internal structure and dynamic properties of planetary cores. Despite their importance to planetary sciences, experimental investigations of ε–Fe at relevant conditions are still challenging. Therefore, ab initio calculations are crucial to elucidating the thermodynamic properties of this system. Here, we use a free energy calculation scheme based on the phonon gas model compatible with temperature-dependent phonon frequencies. We investigate the effects of electronic thermal excitations, which introduces a temperature dependence on phonon frequencies, and the implication for the thermodynamic properties of ε–Fe at extreme pressure (P) and temperature (T) conditions. We disregard phonon-phonon interactions, i.e., anharmonicity and their effect on phonon frequencies. Nevertheless, the current scheme is also applicable to T -dependent anharmonic frequencies. We conclude that the impact of thermal electronic excitations on vibrational properties is not significant up to ~4000 K at 200 GPa but should not be ignored at higher temperatures or pressures. However, the static free energy F st must always include the effect of thermal excitation fully in a continuum of T. Furthermore, our results for isentropic equations of state show good agreement with data from recent ramp compression experiments up to 1400 GPa conducted at the National Ignition Facility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Understanding the effect of specimen size on the properties of fine-grain isotropic nuclear graphite for irradiation studies: Mechanical properties

Programs at Oak Ridge National Laboratory are investigating the effects of neutron irradiation in the High Flux Isotope Reactor (HFIR) on properties of fine-grain isotropic nuclear graphites. Specimens were irradiated in the HFIR flux trap, which requires using specimens that are smaller than the sizes recommended by ASTM standards. Here, this work has investigated whether subsized specimens can be used to reliably predict strength behavior. The results show that (1) tensile strength was loosely coupled to specimen volume, (2) the compression specimens had a slightly higher strength for larger volumes, (3) the uniaxial flexural strength was nearly independent of specimen effective area for one orientation whereas the other orientation showed a slight strength–size scaling Weibull behavior, and (4) equibiaxial flexural strength followed traditional strength–size scaling Weibull behavior. These results suggest that fine-grain graphite is more similar to ceramics than to medium- and large-grained graphite with respect to both the strength-limiting flaws (Griffith theory) and the effect of machining on the strength behavior. This work shows that using specimens that are smaller than ASTM recommendations are suitable for investigating the strength changes caused by neutron irradiation because the primary interest is the relative change in the strength distribution parameters rather than their absolute values.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Understanding the effect of specimen size on the properties of fine-grain isotropic nuclear graphite for irradiation studies: Physical, electrical, thermal properties

Programs at Oak Ridge National Laboratory are investigating the effects of neutron irradiation in the High Flux Isotope Reactor (HFIR) on properties of fine-grain nuclear graphites. Specimens were irradiated in the HFIR flux trap, which required using specimens that are smaller than the sizes recommended by ASTM standards. Here, this work has investigated whether subsized specimens can be used to reliably determine the measured physical (density, elastic moduli, and electrical resistivity) and thermal properties (coefficient of thermal conductivity and thermal conductivity). The results show the specimen sizes in this investigation had a minimal influence on any of the measured properties. Even for the properties where size influenced the measured value (density and thermal conductivity), an explanation is provided, and the consequences can be accounted for in post-irradiation results. This work demonstrated that using subsized specimens for physical and thermal property measurements is suitable when necessary for fine-grain isotropic graphite.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Theoretical and experimental study of temperature effect on electronic and optical properties of TiO 2 : Comparing rutile and anatase

To gain fundamental understanding of the high-temperature optical gas-sensing and light-energy conversion materials, we comparatively investigate the temperature effects on the band gap and optical properties of rutile and anatase TiO 2 experimentally and theoretically. Given that the electronic structures of rutile and anatase are fundamentally different, i.e. direct band gap in rutile and indirect gap in anatase, it is not clear whether these materials exhibit different electronic structure renormalizations with temperature. Using ab initio methods, we show that the electron-phonon interaction is the dominant factor for temperature band gap renormalization compared to the thermal expansion. As a result of different contributions from the acoustic and optical phonons, the band gap is found to widen with temperature up to 300 K, and to narrow at higher temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Effects of Irradiation on Thermal Properties of Polyurethane Foam

Polyurethane foam is used as a thermal insulator, fire protective material, and impact absorber in the 9977 shipping package. The 9977 shipping package is used to transport special nuclear materials (SNM), and store SNM in the K-area complex at the Savannah River Site. The primary fire-retardant mechanism in the foam is that it produces intumescent char when exposed to high temperatures. Intumescence occurs in the direction of heat application and can allow the foam to “repair” cracks in the event of a mechanical impact, in addition to serving as a secondary thermal barrier with decreased heat conductivity. Because the foam is being used for long-term storage applications, it is vital that it retain its physical, thermal, and mechanical properties over the course of time and with the events of exposure of heat and irradiation. The goal of this project was to determine the effects of gamma irradiation on the thermal properties of polyurethane foam, both in terms of cumulative irradiation and rate of irradiation. At the dose rates and cumulative doses of irradiation measured, there was no correlation between higher cumulative irradiation and thermal stability, specific heat capacity, or chemical structure. Based on the results of the experiments, the fire protective properties in the 9977 shipping containers should be retained with the expected amount of radiation exposure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

RLMolLM: Reinforcement Learning-Enhanced Language Model Framework for Inverse Molecular Design

Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural constraints. This work presents RLMolLM, a reinforcement learning framework combining Proximal Policy Optimization (PPO) with genetic algorithms to address these limitations. Our approach optimizes multiple user-specified properties including quantitative estimates of drug-likeness (QED), synthetic accessibility (SA), and ADMET (absorption, distribution, metabolism, excretion, and toxicity) endpoints without requiring complete model retraining, while maintaining capability for scaffold-constrained generation where specific substructures must be preserved. We outperform state-of-the-art methods for molecular optimization, achieving best QED scores across GDB13, Moses, and Zinc datasets with up to 31% improvement over previous methods while maintaining excellent validity, uniqueness, and novelty metrics. For simultaneous multi-property optimization, our framework achieves substantial improvements in ADMET properties including 4.5-fold reduction in hERG toxicity and enhanced Caco-2 permeability compared to Moses dataset. Under structural constraints, the framework significantly improves molecular validity while preserving scaffolds and effectively optimizing properties. In conclusion, this versatile solution advances pharmaceutical and materials molecular design through effective integration of reinforcement learning and genetic algorithms with multi-property optimization and scaffold preservation.

Genetic algorithms↗
DOE OSTI2020

Redox effects on the structure and properties of Na-Mo-Fe-phosphate glasses

Na-Mo-Fe-phosphate glasses were prepared with reducing and oxidizing raw materials and the effects of the different Fe 2+ /Fe 3+ and Mo 5+ /Mo 6+ ratios on glass structure and properties were determined. Mssbauer spectroscopy confirms significantly greater concentrations of Fe 2+ ions in the reduced glasses and distorted Fe 3+ O 4 sites preferred over the Fe 3+ O 6 sites in the oxidized glasses. Raman spectroscopy reveals the presence of isolated Mo 6+ O 6 sites in the oxidized glasses, and highly distorted Mo 5+ O 5 sites in reduced Mo-rich glasses. The presence of specific Fe- and Mo-polyhedra is correlated with the average phosphate anion length, as characterized by high-pressure liquid chromatography. Generally, for the similar compositions, oxidized glasses have greater molar volumes than the reduced glasses, associated with the formation of isolated Mo 6+ O 6 octahedra and the absence of highly crosslinked Mo 5+ OPO 4 units. Tg increases with increasing Fe 3+ fractions in the Fe-rich glasses, whereas for the Mo-rich glasses, T g increases with greater Mo 5+ fractions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantifying the effects of mixing state on aerosol optical properties

Abstract. Calculations of the aerosol direct effect on climate rely on simulated aerosol fields. The model representation of aerosol mixing state potentially introduces large uncertainties into these calculations, since the simulated aerosol optical properties are sensitive to mixing state. In this study, we systematically quantified the impact of aerosol mixing state on aerosol optical properties using an ensemble of 1800 aerosol populations from particle-resolved simulations as a basis for Mie calculations for optical properties. Assuming the aerosol to be internally mixed within prescribed size bins caused overestimations of aerosol absorptivity and underestimations of aerosol scattering. Together, these led to errors in the populations' single scattering albedo of up to −22.3 % with a median of −0.9 %. The mixing state metric χ proved useful in relating errors in the volume absorption coefficient, the volume scattering coefficient and the single scattering albedo to the degree of internally mixing of the aerosol, with larger errors being associated with more external mixtures. At the same time, a range of errors existed for any given value of χ. We attributed this range to the extent to which the internal mixture assumption distorted the particles' black carbon content and the refractive index of the particle coatings. Both can vary for populations with the same value of χ. These results are further evidence of the important yet complicated role of mixing state in calculating aerosol optical properties.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Modeling the Effect of Hydrogen on Tungsten Grain Boundary Properties

The objective of this study is to assess the effect of hydrogen isotopes on mechanical properties of tungsten that are relevant to first-wall applications in a tokamak. We focus on the effects of hydrogen segregation to grain boundaries and its impact on the grain boundary structure and properties. Through molecular dynamics and other atomistic techniques, we are able to make predictions of grain boundary structure and properties related to it, including grain boundary mobility and impurity diffusivity along the grain boundary. The grain boundary structure can change significantly and abruptly as conditions change, including due to heating and radiation damage. These grain boundary phase transformations can have a pronounced effect on mobility and impurity diffusivity, even when no hydrogen is present. How this behavior changes in the presence of hydrogen is not known. The phase may affect the level of hydrogen segregation and hydrogen storage, and the hydrogen may induce significant grain boundary structure changes. Our objective is to predict whether they do. The results inform thermomechanical modeling of tungsten at tokamak conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Temperature and Composition Dependence Modeling of Viscosity and Electrical Conductivity of Low-Activity Waste Glass Melts

The development of models that accurately relate the properties of a glass melt to its temperature and composition is important for glass formulation, melter control, and modeling the melt flow, refractory corrosion, and production rate. Using a database consisting of more than 4,000 data points measured between 900 °C and 1250 °C for over 600 unique low-activity waste glass compositions, we developed models for the melt viscosity and electrical conductivity. Models based on the Gaussian process regression approach outperformed models based on the Vogel–Fulcher–Tammann equation according to four standard metrics and yielded reliable prediction intervals. The models found primarily linear effects between properties and individual components, except for the effect of the Na 2 O mass fraction on the electrical conductivity. The effects were found to be consistent with current theories on physical processes involved with those properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct measurement of reduced exchange stiffness and its impact on magnetic vortex behavior in PyGd alloys

Thin films composed of sputtered transition metal/rare earth (TM/RE) ferrimagnets have emerged as promising building blocks for future spintronic devices, offering tunable magnetic properties critical for data storage, memory, and logic applications. However, understanding how the combination of TM and RE elements influences effective magnetic properties, such as exchange stiffness (Aex), remains challenging. Magnetic vortices provide a versatile tool for probing these properties in thin film systems. By combining magnetic imaging via soft x-ray microscopy and micromagnetic modeling, we quantify the effective exchange stiffness in PyGd ferrimagnetic disks with varying Gd concentrations. Our results indicate a reduction in Aex to below 3 pJ/m for a 20% Gd concentration when compared to reference Py, and values below 2 pJ/m for 30% Gd, reflecting weak Ni–Gd exchange coupling. These findings highlight the critical role of rare earth content in tuning the exchange stiffness. The reduced exchange stiffness facilitates a linear field response of the magnetization up to the edge of the disk, as well as significant deformations in the vortex core itself when compared to films with larger Aex. Our results are in line with, albeit lower than, recent measurements of the exchange stiffness in intermixed PyGd. This reduced exchange stiffness has implications for the development of spintronic devices based on ferrimagnetic skyrmions.

Jacob, Liyan↗
DOE OSTI2021

Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure

High-alumina containing high-level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition-structure-property (C-S-P) relationships compared to previously studied HLW glasses. These C-S-P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al+Na):Si substitutions in a simplified nuclear waste model glass (ISG, International Simple Glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and 27Al, 23Na, 29Si, and 11B solid-state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD simulations were used to generate atomistic structural models of the borosilicate glasses and simulation results were validated by the experimental structural data. Short-range (e.g., bond distance, coordination number, etc.) and medium-range (e.g., oxygen speciation, network connectivity, polyhedral linkages) structural features of the borosilicate glasses were systematically investigated as a function of the degree of substitution. The results show that bond distance and coordination number of the cation-oxygen pairs are relatively insensitive to Al:Si and (Al+Na):Si substitutions with the exception of the B-O pair. Additionally, the Al:Si substitution results in an increase of tri-bridging oxygen species, while (Al+Na):Si substitution creates non-bridging oxygen species. Charge compensator preferences were found for Si-[NBO] (Na+), [3]B-[NBO] (Na+), [4]B (mostly Ca2+), [4]Al (nearly equally split Na+ and Ca2+), and [6]Zr (mostly Ca2+). The network former-BO-network former linkages preferences were also tabulated; Si-O-Al and Al-O-Al were preferred at the expense of lower Si-O-[3]B and [3]B-O-[3]B linkages. These results provide insights on the structural origins of property changes such as glass transition temperature caused by the substitutions, providing a basis for future improvements of theoretical and computer simulation models.

Lu, Xiaonan↗