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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Enhancing ion transport in charged block copolymers by stabilizing low symmetry morphology: Electrostatic control of interfaces

Recently, the interest in charged polymers has been rapidly growing due to their uses in energy storage and transfer devices. Yet, polymer electrolyte-based devices are not on the immediate horizon because of the low ionic conductivity. In the present study, we developed a methodology to enhance the ionic conductivity of charged block copolymers comprising ionic liquids through the electrostatic control of the interfacial layers. Unprecedented reentrant phase transitions between lamellar and A15 structures were seen, which cannot be explained by well-established thermodynamic factors. X-ray scattering experiments and molecular dynamics simulations revealed the formation of fascinating, thin ionic shell layers composed of ionic complexes. The ionic liquid cations of these complexes predominantly presented near the micellar interfaces if they had strong binding affinity with the charged polymer chains. Therefore, the interfacial properties and concentration fluctuations of the A15 structures were crucially dependent on the type of tethered acid groups in the polymers. Overall, the stabilization energies of the A15 structures were greater when enriched, attractive electrostatic interactions were present at the micellar interfaces. Contrary to the conventional wisdom that block copolymer interfaces act as “dead zone” to significantly deteriorate ion transport, this study establishes a prospective avenue for advanced polymer electrolyte having tailor-made interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Numerical Studies of Phase Transition Phenomena in Microgravity

This work was aimed at developing and applying a new methodology for the efficient and accurate computation of problems involving several phases of matter. In particular, solidification processes typically involve melt/solid and sometimes melt//gas interfaces, whose location and shape is unknown a priori. This class of problems is called the free or moving boundary problem, and the numerical approaches for its solution to date are inaccurate, inefficient, and can not be readily extended to multi-dimensions or to time dependent phenomenon. Ongoing research on crystal growth at NASA and other institutions falls into the category of free boundary problems. It is exactly the accurate determination of the process dynamics and the shape and location of the interface between the phases which is responsible for the ultimate chemical segregation and the mechanical properties in the solid. This work developed the Triad Field Formalism approach for the computation of general multi-dimensional and time dependent free boundary problems. The particular subject addressed is solidification phenomena. All the relevant boundary conditions on the developing interface were exactly resolved. Several computer programs were developed during the course of this research, enabling us to determine for the first time the interplay among the various fields operating in tandem to produce the phenomena observed during solidification processes in weld pools and during crystal growth.

Source record↗
DOE OSTI2024

Interfacial Momentum Matching for Ohmic Van Der Waals Contact Construction

The difficulty of achieving ohmic contacts is a long-standing challenge for the development and integration of devices based on 2D materials, due to the large mismatch between their electronic properties and those of both traditional metal-based and van der Waals (vdWs) electrodes. Research has focused primarily on the electronic energy band alignment, while the effects of momentum mismatch on carrier transport across the vdWs gaps are largely neglected. Graphene-silicon junctions are utilized to demonstrate that electron momentum distribution can dominate the electronic properties of vdWs contacts. By judiciously introducing scattering centers at the interface that provide additional momentum to compensate the momentum mismatch, the junction conductivity is enhanced by more than three orders of magnitude, enabling the formation of high-quality ohmic contacts. The study establishes the framework for the design of high-performance ohmic vdWs contacts based on both energy and momentum matching, which can facilitate efficient heterogeneous integration of 2D–3D systems and the development of post-CMOS architectures.

2D-3D integration↗
DOE OSTI2025

Effect of lithium diffusion into Ga 2 O 3 thin films

The integration of lithium based compounds (e.g., Li:NiO/Ga 2 O 3 , LiGa 5 O 8 /Ga 2 O 3 ) in Ga 2 O 3 based pn-heterojunctions raises concerns about interface stability, i.e., Li diffusion effects on Ga 2 O 3 properties. In this work the ex-situ diffusion of Li is investigated in three different Ga 2 O 3 epilayers systems [(001) κ-Ga 2 O 3 and (−201) β-Ga2O3 heteroepitaxy on (001) α-Al 2 O 3 , and (010) β-Ga 2 O 3 homoepitaxy] at relevant temperatures for the synthesis / processing of Li-based epilayers. It is here experimentally demonstrated and quantified the Li diffusion in all the investigated Ga 2 O 3 epilayers systems and Li bulk (D Li,bulk ) and 2D defects (D Li,2D ) diffusion coefficients are provided. In the case of the (010) β-Ga 2 O 3 homoepitaxial layer (nominally free of structural defects), hybrid functional theory calculations foresee a diffusion mechanism mediated by Ga vacancies (VGa). Moreover, in the (010) β-Ga 2 O 3 homo-layer a significant effect on its functional properties (e.g., additional Raman vibrational modes, induced conductivity in an otherwise insulating sample) upon the Li-diffusion process is experimentally highlighted and tentatively related to the passivation of acceptor defects (i.e., formation of V Ga -nLi complexes).

Defects↗
DOE OSTI2025

Performance of a dynamic single bubbler in single and two-phase immiscible liquids

Ensuring nonproliferation and safeguards of special nuclear materials (SNM) is a critical aspect of advancing the nuclear fuel cycle. Traditional bubbler systems used to estimate liquid levels and densities in nuclear recycling processes have limitations, particularly in harsh environments where dip-tube corrosion and buildup necessitate frequent maintenance and recalibration. This study explores the Dynamic Single Bubbler (DSB) method, which utilizes a single dip-tube attached to a linear actuator to estimate liquid properties dynamically. This approach is extended to estimate liquid-liquid interfaces in immiscible liquids and employs a linear regression method to reduce uncertainties and improve accuracy. The DSB method achieved density estimate uncertainties of less than 0.5% and surface level estimate uncertainties typically under 0.5%, across various fluids including water, acetone, methanol, mineral oil, glycerol, and aqueous salt solutions. Results indicate that the DSB method provides accurate and robust estimates of liquid density and surface levels with minimal maintenance and without the need for calibration. Additionally, the method's applicability to immiscible liquids and various dip-tube geometries was demonstrated, showing promise for widespread use in nuclear and other industrial applications.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗
DOE OSTI2024

Unraveling the multi-step crystallization mechanism of polytetrafluoroethylene, modified polytetrafluoroethylene, and their nanocomposites with boron nitride nanobarbs: Experimental insights and theoretical analysis

The non-isothermal crystallization behavior and kinetics of polytetrafluoroethylene (PTFE) composites with boron nitride nanobarb (BNNB), a new generation nanostructure with unique surface morphology and mechanical “barbs” have been analyzed, understanding these properties is essential for their high-end applications as thermal interface materials (TIM) for microwave, 5G and microelectronic devices. The analysis of the crystallization parameters includes crystallization onset, peak and end temperatures, crystallization half-life and overall crystallinity of PTFE, modified PTFE and their BNNB composites. The results were further analyzed using theoretical models such as the combined Avrami-Ozawa model. It was found that BNNB supports crystallization in the modified PTFE but shows minimal effect on the crystallization of PTFE. Due to the limitation of the classical theoretical models used above in fully characterizing the multi-step crystallization process of PTFE, an in-depth analysis using the model-free advanced isoconversional computation was used to characterize the PTFE crystallization based on the evolution of activation energy with fractional crystallinity and for the first time with temperature. Three kinetic regions were identified in the crystallization mechanism. Here, this study investigated the molecular organization and microstructural evolution of PTFE, modified PTFE and their composites during non-isothermal crystallization using advanced X-ray scattering measurements. An insight into the changes undergone by the material's microstructural units including crystallite size and morphology, lamellar thickness and lamellar interfacial layer thickness, and crystallographic phase dynamics during non-isothermal cooling from the melt, was provided here in this work. The effect of copolymer modification of PTFE and the inclusion of pristine and functionalized BNNB (a thermally conductive and electrically insulating ceramic) are both new investigations that provide valuable knowledge for the development of materials with strong matrix-nanofiller interaction and guidance for optimizing sintering and cooling cycles, two key steps in PTFE processing that largely affect the material microstructural features. Overall, the result of the three-part investigation demonstrates that BNNB supports crystallization in the modified PTFE up to 20 wt% concentration and at low and high cooling rates typically used in the industrial processing of PTFE.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic Proximity Effects in Iron Germanium Telluride/Platinum Heterostructures

Van der Waals (vdW) magnetic materials have attracted considerable attention for use in spintronic devices such as those controlled by spin–orbit torque (SOT). Such SOT-driven devices are typically fabricated by bringing a vdW magnet in proximity to a spin–charge conversion layer to achieve current-driven magnetization switching. Here, we show that such structures fabricated with iron germanium telluride (FGT) and platinum can exhibit emergent magnetic properties, which we attribute to magnetic proximity effects at the FGT/Pt interface. These changes manifest as increased perpendicular magnetic anisotropy and the emergence of additional magnetization reversal steps as probed by magneto-transport, with the most significant changes appearing in thinner flakes. The behavior was found to be robust and consistently appeared in samples made with crystals from different vendors. In conclusion, our results demonstrate the potential for engineering vdW spintronic systems through magnetic proximity effects.

2D magnet↗
DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗
DOE OSTI2023

Two first-order phase transitions in hybrid compact stars: Higher-order multiplet stars, reaction modes, and intermediate conversion speeds

We study compact stars with hybrid equations of state consisting of a nuclear outer region and two nested quark phases, each separated from the lower density phase by a strong first-order phase transition. The stability of these models is determined by calculating their radial oscillation modes with different conversion rates between adjacent phases and hence junction conditions for the modes at the phase separation interface between them. In the case when the timescale of transition is faster than the period of oscillations, we recover the traditional stability criterion implying that ∂M/∂ρ c > 0 on the stable branch(es), where M is the mass and ρ c is the central density. In the opposite limit of slow conversion, we find stable stellar multiplets beyond triplets consisting of stars that are stable by the usual criterion plus slow-conversion (denoted by s) hybrid stars with ∂M/∂ρ c < 0 that are stabilized due to an alternative junction condition on the fluid displacement field at the interface reflecting the slow rate of conversion. We also study the properties of the reaction mode, the radial mode that only exists for stars with rapid (abbreviated by r) phase transitions, in stars with either two rapid phase transitions or alternating rapid and slow phase transitions for the first time. Here, the implications of alternative junction conditions are also examined, with these conditions generally being found to provide stability properties similar to those for a slow conversion rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Engineered Barrier System Research Activities at SNL: FY25 Report

This report describes research and development (R&D) activities conducted at Sandia National Laboratories (SNL) during Fiscal Year 2025 (FY25) specifically related to the Engineered Barrier System (EBS) Properties & Processes Work Package in the Spent Fuel and High-Level Waste Disposition (SFHLWD) Campaign supported by the United States (U.S.) Department of Energy (DOE). SNL activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. The team represented in this report consists of individuals from SNL, Argonne National Laboratory (Advanced Photon Source), and Vanderbilt University. The activities represented in this report include development of anion sorbent materials for buffer formulations, properties of pure bentonite and bentonite mixtures, and characterization of cement interfaces relevant to the EBS. The SNL EBS activities also leverage interactions with EBS teams from other national laboratories, and international collaborations to ensure that the DOE program is active and abreast of the latest advances in nuclear waste disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Atomic-Layer Engineering of La 2-x Sr x CuO 4 —La 2-x Sr x ZnO 4 Heterostructures

The fabrication of trilayer superconductor-insulator-superconductor (SIS) Josephson junctions with high-temperature superconductor (HTS) electrodes requires atomically perfect interfaces. Therefore, despite great interest and efforts, this remained a challenge for over three decades. Here, we report the discovery of a new family of metastable materials, La 2-x Sr x ZnO 4 (LSZO), synthesized by atomic-layer-by-layer molecular beam epitaxy (ALL-MBE). We show that LSZO is insulating and epitaxially compatible with an HTS compound, La 2-x Sr x CuO 4 (LSCO). Since the “parent” compound La 2-x Sr x ZnO 4 (LZO) is easier to grow, here we focus on this material as our insulating layer. Growing LZO at very low temperatures to reduce cation interdiffusion makes LSCO/LZO interfaces atomically sharp. We show that in LSCO/LZO/LSCO trilayers, the superconducting properties of the LSCO electrodes remain undiminished, unlike in previous attempts with insulator barriers made of other materials. This opens prospects to produce high-quality HTS tunnel junctions.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Asymptotic Expansions and Estimates for the Capillary Problem

The asymptotic properties for the small Bond number B of the equilibrium capillary interface interior to a circular cylindrical tube vertically dipped in an infinite reservoir of liquid are discussed. (The Bond number B is a dimensionless parameter which is the ratio of gravitational to capillary forces.) The formal expansion in powers of B of the solution to the differential equation describing the equilibrium surface (as can be obtained by standard perturbation methods) is proved to be truly asymptotic -- to all orders and uniformly in the variable and parameter gamma, the contact angle. Sequences of general estimates, in closed form, from above and from below, are also given for the solution and related functions. The M-th term in these sequences are asymptotically exact to order m. An idiosyncrasy of the problem, crucial in obtaining these estimates, is the absolute monotonicity of the structural function of the system in integral form.

Brulois, F. P.↗
NASA NTRS1983

Transient flow analysis of the AEDC/HPDE MHD generator

A hybrid Lax-Wendroff/Method of Characteristics computer code has been developed for numerical simulation of flow transients associated with the operation of MHD generator facilities. The code employs the shock-fitting method, with an Eulerian formulation of the basic conservation equations and explicit tracking of shock waves. Pressure, temperature, and velocity are used as primary integration variables to simplify interfacing of the code with real-gas thermodynamic and transport property tables. Application of the code to the simulation of selected transients for the AEDC/HPDE MHD generator produced results that are in good agreement with experimental observations.

Wilson, D. R.↗
NASA NTRS1987

Characteristics of annealed p/n junctions between GaAs and Si(100)

Electrical characteristics of a GaAs(p)/Si(n) interface were determined from capacitance-voltage, current-voltage, and secondary ion mass spectroscopy (SIMS) measurements and compared to those on GaAs(p) epitaxial layers on GaAs(n) substrates. The comparison was made between the junctions as grown, and after an anneal at 850 C for 20 min in 10 percent forming gas under an As overpressure. For the GaAs/Si junction the ideality factor changed from 2 or larger to 1.5 and the apparent intercept voltage changed from 2.5 to 1.3 V after annealing. For the GaAs homojunction, the intercept voltage increased from 1.1 to 1.3 V. In addition, the excess current in the forward and reverse bias conditions dropped drastically in the heterojunction. No movement of the metallurgical junction was discernible to within the resolution capability of SIMS. The junction properties obtained by annealing suggest an atomic restructuring of the Si(100) interface during growth or annealing. These new results raise the possibility that the GaAs/Si interface can be made into an electrically viable junction and incorporated into active devices.

Unlu, M. S.↗
NASA NTRS1990

Compatibility of Fe-40Al with various fibers

Chemical reaction can occur at the fiber/matrix interface of intermetallic matrix composites, leading to a degradation of mechanical properties. Fe-40Al matrix composites were fabricated using SiC, B, W, Mo-base, and Al2O3 fibers. Composite samples were heat treated up to 1500 K to study the reaction kinetics, and reaction rates were determined from reaction zone thickness measurements. The Al2O3 and W fibers were found to be compatible with the Fe-40Al matrix, while the Mo-based fibers reacted moderately and the B and SiC fibers reacted severely. Experimental results are compared to theoretical thermodynamic predictions.

Draper, S. L.↗
NASA NTRS1992

Thermal conductance of two interface materials and their applications in space systems

The temperature control of spacecraft and instrument systems and subsystems requires heat transfer interface materials that possess good thermal and structural characteristics, among other properties, to respond to the vacuum environment of space. These materials must be easy to apply to, and remove from, the surfaces where they are applied, and must be able to withstand power dissipation extremes, and be used for different clamping configurations and pressures. Silicone based greases, used in the past, tend to migrate and to contaminate nearby surfaces. Bare metal to metal contact offers low thermal conductance and difficulties in estimating the actual heat transfer. Several polymeric materials containing different thermal conductive compounds and structural reinforcements were prepared to overcome grease and metal problems. Two polymeric materials were evaluated: Cho-Therm 1671 elastomer; and the CV-2946, a conductive RTV silicone. Tests were done to learn more about these products. Results indicate that the tightly bolted, torqued fixtures did not buckle or distort, and provided optimum thermal conductance. Fixtures simulating actual spacecraft configuration suffered bowing and separating.

Scialdone, J. J.↗
NASA NTRS1992

The Ulysses mission

The Ulysses mission is unique in the history of the exploration of solar system by spacecraft. The path followed by Ulysses will make it possible, for the first time, to explore the heliosphere within a few astronomical units of the sun over the full range of heliographic latitudes, thereby providing the first characterization of the uncharted third heliospheric dimension. Advanced scientific instrumentation carried on board the spacecraft is designed to measure the properties of the heliospheric magnetic field, the solar wind, the sun/wind interface, solar radio bursts and plasma waves, solar energetic particles and galactic cosmic rays, solar X-rays, and interplanetary/interstellar neutral gas and dust. Ulysses will also be used to detect cosmic gamma-ray bursts and search for gravitational waves. The mission, a collaboration between ESA and NASA, was launched in October 1990 and employs a Jupiter gravity-assist to achieve the trajectory extending to high solar latitudes. The paper describes the characteristics of the Ulysses mission in order to establish a framework within which to better understand the objectives and goals of the scientific investigations.

Wenzel, K.-P.↗