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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Phase-Field Modeling of Materials Interfaces and Nanostructures

Nanostructured materials offer unique properties for a wide range of energy applications. Among various known processing methods, liquid metal dealloying (LMD)—the selective dissolution of a base alloy element into a metallic melt—has emerged as a powerful technique to produce a new class of nano-/meso-scale open porous and bicontinuous composite structures with ultra-high interfacial area. LMD has recently been complemented by the advent of vapor phase dealloying (VPD), a novel technique that exploits the selective evaporation of one element from a parent alloy containing elements with very different vapor pressures, thereby enabling to fabricate open nanoporous structures of various elements from less-noble metals to inorganic elements regardless of their chemical activity without requiring high LMD temperatures and chemical etching. Together LMD and VPD have greatly expanded the scope of dealloying techniques, limited by traditional electrochemical means to noble metals, and boosted the design of new functional and structural materials that combine a wide variety of elements. Topologically-connected open porous structures with ultra-high surface area allow mass transport within the structure while preserving structural integrity, enabling them to serve as catalysts, fuel cells, supercapacitors, or high-capacity battery materials. Bicontinuous composite structures in turn can display high strength and high ductility or superior radiation-damage resistance due to the ultra-high interface area between interpenetrating solid phases. This research program makes use of state-of-the-art computational methods to understand at a basic level the self-organizing dealloying process with main focus on dealloying kinetics and interfacial pattern formation at the dealloying front controlling initial structure size, topology, and phase compositions. Phase-field simulation studies of LMD focus on solid solutions, line compounds, and intermetallic systems that can form ternary composites by nucleation and growth of a new phase. Studies of VPD employ phase-field modeling and a hybrid method combining a kinetic Monte Carlo (KMC) model of evaporation and surface diffusion with molecular dynamics for vapor-phase transport inside nanopores. Simulations explore mechanisms of interface- and diffusion-controlled dealloying kinetics, both observed in VPD but not fundamentally understood. In addition, our newly developed multi-physics phase-field approach of large-volume-change phase transformations is being used to model novel 3D anode geometries based on dealloyed nanoporous structures including novel sandwiched graphene/Si/silica for highrate Li ion battery. Those studies are aimed at elucidating geometric design principles that improve mechanical stability. We expect this research to enhance the capability to tailor nano-/mesoscale structures for a wide range of energy-related materials applications and to yield further advances in computational methodologies that benefit a broad materials research community.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Lessons from the IEC Durability of Adhesion Accelerated Test Sequence

The IEC 62788-1-1 and IEC 63209-2 standards use aging sequences for durability of adhesion in photovoltaic (PV) modules, which may be evaluated using the single cantilever beam (SCB) test. Because the encapsulant forms critical interfaces with the front glass and solar cells, degradation at those interfaces under ultraviolet (UV) exposure, elevated temperature, and humidity can lead to interfacial delamination - compromising the long-term reliability. In this work, adhesion durability of UV-transmitting poly(ethylene-co-vinyl acetate) (EVA) encapsulant to glass and to silicon solar cells is evaluated after sequenced UV and damp heat aging (85C/85%RH). Laminates were prepared using StarPhire solar front glass with thin glass or PERC cells, and two EVA formulations with different concentrations of siloxane coupling agent. Adhesion was quantified by measuring critical debond energy using the SCB method. Both formulations exhibit similar qualitative trends, while different adhesion is observed at the periphery despite the use of low-shrink manufacturing. The results show that while glass/EVA adhesion remains stable or increases after UV exposure and shows only moderate changes after damp heat, the EVA/cell interface exhibits an irreversible loss of adhesion following UV and then damp heat exposure. Although glass/EVA interfaces generally exhibit lower debond energies, the EVA/cell interface is significantly more vulnerable to UV-driven degradation, identifying it as the dominant reliability risk location through early- and intermediate-module life. These results demonstrate that accelerated aging sequences can expose large, interface-specific losses in adhesion durability and underscore the importance of interface engineering for long-term PV module reliability.

14 SOLAR ENERGY↗
DOE OSTI2021

The surface triple-coupling on single crystalline cathode for lithium ion batteries

Single crystalline (SC) cathode materials, which are less susceptible to micro/nano-cracks formation and offer better structure stability compared to the polycrystalline counterpart, have attained great attention. However, the parasitic side reactions at the cathode-electrolyte interface induces the loss of active species, which consequently leads to continual degradation of the electrochemical performances. Herein, a triple coupling of concentration-gradient Na+, F- co-doping and surface NaF coating are exploited for the first time on SC LiNi 0.5C o 0.2 Mn 0.3 O 2 cathode by the hydrolysis of NaPF 6 . This process regulates the external structure of materials by constructing a “sandwich” configuration from surface to bulk: rock salt - mixing zone - layered phase. The detailed interface transformation mechanism is revealed by Neutron powder diffraction (NPD), spherical aberration corrected high-resolution scanning transmission electron microscopy (HR-STEM), electron energy loss spectroscopy (EELS), and Ar+ sputtering assisted X-ray photoelectron spectroscopy (XPS). The synergistic effects endow the SC cathode with outstanding capacity retentions: 91.3% at 25 °C and 85% at 45 °C, after 500 cycles at 5 C between 3.0 and 4.5 V. In addition, a high full-cell reversible capacity of 168.9 mAh g -1 with a capacity retention of 92.4% is achieved after 300 cycles at 1 C. Multiple characterizations further indicate that these superior results are mainly ascribed to the overall structure integrity of SC material, the thin cathode electrolyte interface, high content of lithium fluoride, and the low solubility of transition metal ions. This work opens a new avenue to construct a benign interface towards high-performance lithium ion batteries.

lithium ion batteries↗
DOE OSTI2020

Intrinsic thermal interfacial resistance measurement in bonded metal–polymer foils

Heat conduction through bonded metal–polymer interfaces often limits the overall heat transfer in electronic packaging, batteries, and heat recovery systems. To design the thermal circuit in such systems, it is essential to measure the thermal interfacial resistance (TIR) across ~1 µm to 100 µm junctions. Previously reported TIR of metal–polymer junctions utilize ASTM E1530-based two-block systems that measure the TIR by applying pressure across the interface through external heating and cooling blocks. Here, we report a novel modification of the ASTM-E1530 technique that employs integrated heaters and sensors to provide an intrinsic TIR measurement of an adhesively bonded metal–polymer junction. We design the measurement technique using finite element simulations to either passively suppress or actively compensate the lateral heat diffusion through the polymer, which can minimize the systematic error to ≲5%. Through proof-of-concept experiments, we report the TIR of metal–polymer interfaces made from DuPont’s Pyralux double-side copper-clad laminates, commonly used in flexible printed circuit boards. Our TIR measurement errors are <10%. We highlight additional sources of errors due to non-idealities in the experiment and discuss possible ways to overcome them. Our measurement technique is also applicable to interfaces that are electrically insulating such as adhesively joined metal–metal junctions and sputter-coated or welded metal–polymer junctions. Altogether, the technique is capable of measuring TIR ≳10 –5 m 2 KW –1 in bonded metal–polymer foils and can be tailored for in situ measurements in flexible electronics, circuit packaging, and other hybrid metal–polymer systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites

Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. Here, to study such processes at molecular scales, we developed all-atom force fields (FFs) for Octol, a prototypical HE formulation comprised of TNT (2,4,6-trinitrotoluene) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). We extended a FF for TNT and recasted it in a form that can be readily combined with a well-established FF for HMX. The resulting FF was extensively validated against experimental results and density functional theory calculations. We applied the new combined TNT-HMX FF to predict and rank surface and interface energies, which indicate that there is an energetic driver for coarsening of microstructural grains in TNT-HMX composites. Finally, we assess the impact of several microstructural environments on the dynamic melting of TNT crystal under ultrafast thermal loading. We find that both free surfaces and planar material interfaces are effective nucleation points for TNT melting. However, MD simulations show that TNT crystal is prone to superheating by at least 50 K on subnanosecond time scales and that the degree of superheating is inversely correlated with surface and interface energy. The modeling framework presented here will enable future studies on hot spot formation processes in accident scenarios that are governed by strong coupling between microstructural interfaces, material mechanics, momentum and energy transport, phase transitions, and chemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interfacial electroneutrality controls transport of asymmetric salts through charge-patterned mosaic membranes

Membranes that selectively enhance target solute permeation while rejecting competing species are essential for precision separations. This study introduces charge-patterned mosaic membranes (CMMs) that selectively transport divalent asymmetric salts by leveraging a net-neutral membrane–solution interface. This mechanism, dictated by the charge ratio of positive and negative domains on the membrane surface and the balance of cations and anions in the salt, is supported by analytical, numerical, and experimental results. Analytical solutions identified cationic domain coverages (f + ) of 33%, 50%, and 66% as optimal for the selective transport of +2:−1 salts, +1:−1 salts, and +1:−2 salts, respectively, under conditions where the pattern size (L) is significantly larger than the Debye length. Numerical simulations and experiments using CMMs with alternating charged-stripes inkjet-printed onto nanostructure copolymer substrates confirmed these findings. By varying stripe widths to control f + , pressure-driven filtration experiments demonstrated selective enrichment of MgCl 2 and K 2 SO 4 at the predicted f + values, with deviations from these values leading to salt rejection. These results highlight the pivotal role of a net-neutral interface in enabling asymmetric salt enrichment. This study positions CMMs as a versatile platform for tuning ion selectivity, addressing challenges in resource recovery, water treatment, and precision separations.

additive manufacturing↗
DOE OSTI2020

Cavity piezo-mechanics for superconducting-nanophotonic quantum interface

Abstract Hybrid quantum systems are essential for the realization of distributed quantum networks. In particular, piezo-mechanics operating at typical superconducting qubit frequencies features low thermal excitations, and offers an appealing platform to bridge superconducting quantum processors and optical telecommunication channels. However, integrating superconducting and optomechanical elements at cryogenic temperatures with sufficiently strong interactions remains a tremendous challenge. Here, we report an integrated superconducting cavity piezo-optomechanical platform where 10 GHz phonons are resonantly coupled with photons in a superconducting cavity and a nanophotonic cavity at the same time. Taking advantage of the large piezo-mechanical cooperativity ( C em ~7) and the enhanced optomechanical coupling boosted by a pulsed optical pump, we demonstrate coherent interactions at cryogenic temperatures via the observation of efficient microwave-optical photon conversion. This hybrid interface makes a substantial step towards quantum communication at large scale, as well as novel explorations in microwave-optical photon entanglement and quantum sensing mediated by gigahertz phonons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Slow dynamics in a single bead with mechanical conditioning and transient heating

The contact stiffness of an aluminum bead confined between two slabs diminishes upon mechanical conditioning, and then recovers like log(t) after the conditioning ceases. Here that structure is evaluated for its response to transient heating and cooling, with and without accompanying conditioning vibrations. It is found that, under heating or cooling alone, stiffness changes are mostly consistent with temperature dependent material moduli; there is little or no slow dynamics. Hybrid tests in which vibration conditioning is followed by heating or cooling lead to recoveries that begin like log(t) and then become more complex. On subtracting the known response to heating or cooling alone we discern the influence of higher or lower temperatures on slow dynamic recovery from vibrations. It is found that heating accelerates the initial log(t) recovery, but by an amount more than predicted by an Arrhenius model of thermally activated barrier penetrations. Furthermore, transient cooling has no discernable effect, in contrast to the Arrhenius prediction that it slows recovery.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Core Stage TVC Systems Engineering Challenges in Reusing Heritage Hardware

The Space Launch System (SLS) Core Stage (CS) Thrust Vector Control (TVC) system is comprised of 8 mechanical feedback Shuttle heritage Type III TVC actuators and four RS-25 engines, each attached to a Shuttle heritage gimbal block/bearing. Two actuators are used to move each engine in two planes perpendicular to one another (i.e., pitch and yaw). The TVC system design leverages hardware from the Space Shuttle program as well as new hardware designed specifically for the Core Stage. The Space Shuttle heritage hardware directly reused on SLS includes the Orbiter TVC hydraulic servo-actuators (with two slight design modifications), the Orbiter hydraulic circulation pumps, the Orbiter gimbal block/bearing, and the Solid Rocket Booster hydraulic pumps. The Core Auxiliary Power Unit (CAPU) is derived from the Orbiter Auxiliary Power Unit (APU). The Orbiter and Solid Rocket Booster APU turbines are powered by hot gas produced by catalyzed hydrazine decomposition. On the SLS Core Stage, the CAPU turbine is spun using cold gas tapped-off from the RS-25 to CS liquid hydrogen autogenous pressurization line. While direct reuse or slight modification of existing hardware may seem to be a triple-win for a program in cost, schedule, and technical risk mitigation, those benefits can only be realized when its degree of application in a new system is carefully and thoughtfully managed. The heritage hardware reuse should be prescribed within the heritage design capability and reuse environments must lie within the envelope of heritage qualification testing. Despite the significant test and flight experience of the Shuttle heritage hardware components, successful integration with the newly designed CS TVC components and incorporation into the stage design proved to be a challenge which required re-qualification of the heritage hardware as well as thorough integrated testing to support flight certification. Examples of the challenges that were overcome include: re-qualifying heritage hardware to survive new shock and vibration environments, certifying performance of extensively modified heritage hardware, regenerating design insight due to lack of available heritage vendor data, showing compliance to modern structural design standards, translation of heritage requirements for analog avionics to modern digital avionics, and interfacing heritage mechanical hardware with newly designed avionics. This paper is the second installment in a seven-paper series surveying the design, engineering, test validation, and flight performance of the Core Stage Thrust Vector Control system. This paper will discuss several engineering challenges encountered during the development process for SLS CS TVC and how they were successfully overcome to reach flight readiness.

Thrust Vector Control↗
NASA NTRSDate not supplied

Space Launch System: Core Stage Thrust Vector Control Systems Engineering Challenges in Reusing Heritage Hardware

The Space Launch System (SLS) Core Stage (CS) Thrust Vector Control (TVC) system is comprised of 8 mechanical feedback Shuttle heritage Type III TVC actuators and four RS-25 engines, each attached to a Shuttle heritage gimbal block/bearing. Two actuators are used to move each engine in two planes perpendicular to one another (i.e., pitch and yaw). The TVC system design leverages hardware from the Space Shuttle program as well as new hardware designed specifically for the Core Stage. The Space Shuttle heritage hardware directly reused on SLS includes the Orbiter TVC hydraulic servo-actuators (with two slight design modifications), the Orbiter hydraulic circulation pumps, the Orbiter gimbal block/bearing, and the Solid Rocket Booster hydraulic pumps. The Core Auxiliary Power Unit (CAPU) is derived from the Orbiter Auxiliary Power Unit (APU). The Orbiter and Solid Rocket Booster APU turbines are powered by hot gas produced by catalyzed hydrazine decomposition. On the SLS Core Stage, the CAPU turbine is spun using cold gas tapped-off from the RS-25 to CS liquid hydrogen autogenous pressurization line. While direct reuse or slight modification of existing hardware may seem to be a triple-win for a program in cost, schedule, and technical risk mitigation, those benefits can only be realized when its degree of application in a new system is carefully and thoughtfully managed. The heritage hardware reuse should be prescribed within the heritage design capability and reuse environments must lie within the envelope of heritage qualification testing. Despite the significant test and flight experience of the Shuttle heritage hardware components, successful integration with the newly designed CS TVC components and incorporation into the stage design proved to be a challenge which required re-qualification of the heritage hardware as well as thorough integrated testing to support flight certification. Examples of the challenges that were overcome include: re-qualifying heritage hardware to survive new shock and vibration environments, certifying performance of extensively modified heritage hardware, regenerating design insight due to lack of available heritage vendor data, showing compliance to modern structural design standards, translation of heritage requirements for analog avionics to modern digital avionics, and interfacing heritage mechanical hardware with newly designed avionics. This paper is the second installment in a seven-paper series surveying the design, engineering, test validation, and flight performance of the Core Stage Thrust Vector Control system. This paper will discuss several engineering challenges encountered during the development process for SLS CS TVC and how they were successfully overcome to reach flight readiness.

Thrust Vector Control↗
DOE OSTI2021

Utilizing the unique charge extraction properties of antimony tin oxide nanoparticles for efficient and stable organic photovoltaics

Simultaneously enhancing device performance and longevity, as well as balancing the requirements on cost, scalability, and simplification of processing, is the goal of interface engineering of organic solar cells (OSCs). In our work, we strategically introduce antimony (Sb 3+ ) cations into an efficient and generic n-type SnO 2 nanoparticles (NPs) host during the scalable flame spray pyrolysis synthesis. Accordingly, a significant switch of conduction property from an n-type character to a p-type character is observed, with a corresponding shift in the work function (WF) from 4.01 ± 0.02 eV for pristine SnO 2 NPs to 5.28 ± 0.02 eV for SnO 2 NPs with 20 mol. % Sb content (ATO). Both pristine SnO 2 and ATO NPs with fine-tuned optoelectronic properties exhibit remarkable charge carrier extraction properties, excellent UV resistance and photo-stability being compatible with various state-of-the-art OSCs systems. The reliable and scalable pristine SnO 2 and ATO NPs processed by doctor-blading in air demand no complex post-treatment. Our work offers a simple but unique approach to accelerate the development of advanced interfacial materials, which could circumvent the major existing interfacial problems in solution-processed OSCs.

14 SOLAR ENERGY↗
DOE OSTI2022

On the mechanisms of ion adsorption to aqueous interfaces: air-water vs. oil-water

The adsorption of ions to water-hydrophobe interfaces influences a wide range of phenomena, including chemical reaction rates, ion transport across biological membranes, and electrochemical and many catalytic processes; hence, developing a detailed understanding of the behavior of ions at water-hydrophobe interfaces is of central interest. Here, we characterize the adsorption of the chaotropic thiocyanate anion (SCN − ) to two prototypical liquid hydrophobic surfaces, water-toluene and water-decane, by surface-sensitive nonlinear spectroscopy and compare the results against our previous studies of SCN − adsorption to the air-water interface. For these systems, we observe no spectral shift in the charge transfer to solvent spectrum of SCN − , and the Gibb’s free energies of adsorption for these three different interfaces all agree within error. We employed molecular dynamics simulations to develop a molecular-level understanding of the adsorption mechanism and found that the adsorption for SCN − to both water-toluene and water-decane interfaces is driven by an increase in entropy, with very little enthalpic contribution. This is a qualitatively different mechanism than reported for SCN − adsorption to the air-water and graphene-water interfaces, wherein a favorable enthalpy change was the main driving force, against an unfavorable entropy change.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The novel Mechanical Ventilator Milano for the COVID-19 pandemic

This paper presents the Mechanical Ventilator Milano (MVM), a novel intensive therapy mechanical ventilator designed for rapid, large-scale, low-cost production for the COVID-19 pandemic. Free of moving mechanical parts and requiring only a source of compressed oxygen and medical air to operate, the MVM is designed to support the long-term invasive ventilation often required for COVID-19 patients and operates in pressure-regulated ventilation modes, which minimize the risk of furthering lung trauma. The MVM was extensively tested against ISO standards in the laboratory using a breathing simulator, with good agreement between input and measured breathing parameters and performing correctly in response to fault conditions and stability tests. The MVM has obtained Emergency Use Authorization by U.S. Food and Drug Administration (FDA) for use in healthcare settings during the COVID-19 pandemic and Health Canada Medical Device Authorization for Importation or Sale, under Interim Order for Use in Relation to COVID-19. Furthermore, following these certifications, mass production is ongoing and distribution is under way in several countries. The MVM was designed, tested, prepared for certification, and mass produced in the space of a few months by a unique collaboration of respiratory healthcare professionals and experimental physicists, working with industrial partners, and is an excellent ventilator candidate for this pandemic anywhere in the world

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Zirconium Carbide Mediates Coke‐Resistant Methane Dry Reforming on Nickel‐Zirconium Catalysts

Abstract Graphitic deposits anti‐segregate into Ni 0 nanoparticles to provide restored CH 4 adsorption sites and near‐surface/dissolved C atoms, which migrate to the Ni 0 /ZrO 2 interface and induce local Zr x C y formation. The resulting oxygen‐deficient carbidic phase boundary sites assist in the kinetically enhanced CO 2 activation toward CO(g). This interface carbide mechanism allows for enhanced spillover of carbon to the ZrO 2 support, and represents an alternative catalyst regeneration pathway with respect to the reverse oxygen spillover on Ni‐CeZr x O y catalysts. It is therefore rather likely on supports with limited oxygen storage/exchange kinetics but significant carbothermal reducibility.

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

CO 2 adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid

Porous liquids (PLs) are an attractive material for gas separation and carbon sequestration due to their permanent internal porosity and high adsorption capacity. PLs that contain zeolitic imidazole frameworks (ZIFs), such as ZIF-8, form PLs through exclusion of aqueous solvents from the framework pore due to its hydrophobicity. The gas adsorption sites in ZIF-8 based PLs are historically unknown; gas molecules could be captured in the ZIF-8 pore or adsorb at the ZIF-8 interface. To address this question, ab initio molecular dynamics was used to predict CO 2 binding sites in a PL composed of a ZIF-8 particle solvated in a water, ethylene glycol, and 2-methylimidazole solvent system. Further, the results show that CO 2 energetically prefers to reside inside the ZIF-8 pore aperture due to strong van der Waals interactions with the terminal imidazoles. However, the CO 2 binding site can be blocked by larger solvent molecules that have greater adsorption interactions. CO 2 molecules were unable to diffuse into the ZIF-8 pore, with CO 2 adsorption occurring due to binding with the ZIF-8 surface. Therefore, future design of ZIF-based PLs for enhanced CO 2 adsorption should be based on the strength of gas binding at the solvated particle surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗