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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

The Effect of Flow on CO2 Corrosion of Self-Healing Metallic Coatings

Internal corrosion is an issue that affects natural gas pipelines, a significant part of the United States’ energy infrastructure. Over time, this corrosion has worn away longstanding pipelines due to the original construction materials used for the lines and impurities in the gas and liquid streams flowing through them. The main impurities in natural gas are H2O, CO2, H2S, and O2. One of the leading causes of corrosion is the CO2 dissolved in water, giving rise to carbonic acid formation, which can further dissolve the steel pipe. The National Energy Technology Laboratory (NETL) has been studying different solutions to this problem. One potential answer is a self-healing sacrificial metallic coating applied by a novel cold spray technique. This study explored the impact of flow on corrosion with this coating and carbon steel when exposed to a saturated CO2 environment by simulating the pipeline flow profile in a small-scale lab setting. The samples were evaluated using multiple electrochemical techniques that found corrosion rates and were backed up with surface analysis to conclude the behavior of the corrosion mechanisms. The cold spray coating exhibited steel corrosion protection under flow conditions. This study has significantly advanced our understanding of CO2 corrosion, particularly in the context of natural gas pipelines and coating design.

carbon steel↗
DOE OSTI2025

The Effect of Flow on CO2 Corrosion of Self-Healing Metallic Coatings

Internal corrosion is an issue that affects natural gas pipelines, a significant part of the United States energy infrastructure. Over time, this corrosion has worn away longstanding pipelines due to the original construction materials used for the lines and impurities in the gas and liquid streams flowing through them. The main impurities in natural gas are H2O, CO2, H2S, and O2. One of the leading causes of corrosion is the CO2 dissolved in water, giving rise to carbonic acid formation, which can further dissolve the steel pipe. The National Energy Technology Laboratory (NETL) has been studying different solutions to this problem. One potential answer is a self-healing sacrificial metallic coating applied by a novel cold spray technique. Previous studies at NETL have shown that the zinc-rich self-healing coating can withstand corrosion through passivation and create a barrier to the diffusion of corrosive species. This study explored the impact of flow on corrosion with this coating and carbon steel when exposed to a saturated CO2 environment by simulating the pipeline flow profile in a small-scale lab setting. The samples were evaluated using multiple electrochemical techniques that found corrosion rates and were backed up with surface analysis to conclude the behavior of the corrosion mechanisms.

CO2 corrosion↗
DOE OSTI2024

Liquid metal walls

Here, the plasma performance of fusion devices depends strongly on the chosen wall materials. Solid plasma-facing components (PFCs) are predominantly used in present devices, and are the most investigated candidates for fusion designs. High-Z materials such as tungsten (W) are the leading solid PFC material candidates. To date, a material choice that scales to steady-state reactor conditions has not been identified. Moreover, if plasma transient events such as edge-localized modes and disruptions cannot be altogether avoided or sufficiently mitigated, the projected peak heat and particle loads far exceed the power exhaust capabilities of solids. Liquid metal (LM) PFCs represent an intrinsic self-healing boundary that are both resilient to surface damage from transients, and that could handle high steady-state heat and particle fluxes. Flowing LM PFCs can be designed to remove “slag,” the buildup of material erosion due to plasma-material interactions, including charge exchange sputtering in the main chamber. Further, LM offer the prospect to manage hydrogenic species otherwise retained in the PFCs, which is important from a safety and inventory standpoint. The two most promising LMs are lithium (Li) and tin (Sn), although Sn–Li eutectics may be considered. While Sn offers a higher temperature window with low vapor pressure and low hydrogen retention, Li offers the prospect of enhanced energy confinement and higher acceptable core contamination limits, and this section focuses on Li PFCs. An LM PFC development research program developed LM PFC concepts for a nuclear fusion device via engineering design calculations, single-effect experiments, and staged prototypical experiments. A self-consistent design window was identified with liquid Li flow speeds ~5–10 m/s; plasma contamination was negligible for predicted Li evolution rates. While these preconceptual designs hold promise, there is substantial R&D needed to advance the technical readiness levels of LM PFCs for application to fusion power plants.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Autonomous Changes in Polymer Materials Driven by Chemical Fuels

Time-dependent properties in polymer materials can be achieved through coupling to out-of-equilibrium chemical fuel reactions that mimic biological processes. Through transient changes in bonding in polymers, transient gelation, changes in mechanical stiffness, swelling, self-healing, or self-assembly can be achieved. Recent advances in these categories are discussed. These out-of-equilibrium behaviors enable applications ranging from smart adhesives to actuators for soft robotics. However, challenges remain, including waste accumulation, bio-compatibility, and achieving functionally useful performance. Addressing these issues is essential for advancing the practical use of chemically driven polymer materials and unlocking their full potential for future technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low Melting Temperature Gallium–Indium Liquid Metal Anode for Solid-State Li-Ion Batteries

Solid-state Li-ion batteries are attracting attention for their enhanced safety features, higher energy density, and broader operational temperature range compared to systems based on liquid electrolytes. However, current solid-state Li-ion batteries face performance challenges, such as suboptimal cycling and poor rate capabilities, often due to inadequate interfacial contact between the solid electrolyte and electrodes. To address this issue, we incorporated a gallium–indium (Ga–In) liquid metal as the anode in a solid-state Li-ion battery setup, employing Li 6 PS 5 Cl as the solid electrolyte. Operating at room temperature, this configuration achieved an initial capacity of 389 mAh g –1 and maintained 88% of this capacity after 30 cycles at a 0.05 C rate. It also demonstrated a capacity retention of 66% after 500 cycles at a 0.5 C rate. In comparison to solid anode materials, such as tin, the Ga–In liquid metal exhibited superior cycling stability and rate capacity, which is due to the self-healing and fluid properties of the alloy that ensure stable interfacial contact with solid electrolytes. In situ X-ray diffraction (XRD) and ex situ scanning electron microscope (SEM) analyses revealed that indium does not directly participate in the lithiation/delithiation process. Instead, it helps maintain the alloy’s low melting point, facilitating its return to a liquid state after delithiation. In a comparative analysis of stack pressure during cycling in cells utilizing Ga–In liquid metal and tin, the Ga–In liquid metal cell demonstrated an ability to buffer pressure increases associated with deformation. In conclusion, these findings suggest a promising approach for enhancing solid-state batteries by integrating liquid metal anodes, which improve interfacial contact and stability.

Alloys↗
DOE OSTI2024

Oxidation‐Driven Enhancement of Intrinsic Properties in MXene Electrodes for High‐Performance Flexible Energy Storage

Abstract MXenes, a novel class of 2D materials, exhibit great potential for energy storage due to their unique layered structure and excellent electrical conductivity. However, improving the intrinsic electrochemical storage capacity of MXenes remains a significant challenge, often requiring the incorporation of other Faradaic materials. Oxidation, in particular, poses a key issue that impacts the capacity of MXene devices. In this study, controlled oxidation is employed to create nanoscale holes within MXene, transforming them into holey MXene (H‐MXene) nanosheets. These porous structures shorten ion transport distances and increase ion transport pathways, thereby significantly enhancing the electrochemical storage capacity of MXenes. The resulting H‐MXene micro‐supercapacitors (MSCs) demonstrate exceptional performance, achieving an aerial capacitance 2.5 times that of unmodified MXene electrodes, along with excellent cycling stability, retaining 91.7% of their capacitance after 10 000 cycles. Additionally, a flexible integrated system combining energy storage and sensing functionalities is developed, showcasing its scalability in self‐powered sensing applications. The incorporation of self‐healing polyurethane (PU) enables the device to retain 90% of its storage capacity after undergoing self‐healing. This study presents a novel approach for developing high‐performance MXene‐based energy storage devices and provides valuable insights into efficient ion transport and storage in 2D materials.

Cheng, Yongfa [Department of Materials Science and↗
DOE OSTI2025

Low-energy pathways lead to self-healing defects in CsPbBr 3

Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect-tolerance of metal halide perovskite materials. Understanding the mechanisms of self-regulation promises to lead to the fabrication of better performing solar cell materials with higher efficiencies. We investigate many such mechanisms here for CsPbBr 3 , a popular representative of a more commercially viable all-inorganic metal halide perovskite. We investigate different atomic-level mechanisms and pathways of the diffusion and recombination of neutral and charged interstitials and vacancies (Schottky pairs) in CsPbBr 3 . We use nudged elastic band calculations and ab initio-derived pseudopotentials within quantum ESPRESSO to determine energies of formation and migration and hence the activation energies for these defects. While halide vacancies are known to exhibit low formation energies, the migration of interstitials is less studied. Our calculations uncover interstitial defect pathways capable of producing an activation energy at, or below, the single experimental value of 0.53 eV observed for the slow, temperature-dependent recovery of light-induced conductivity in bulk CsPbBr 3 . Our work reveals the existence of a low-energy diffusion pathway involving a concerted “domino effect” of interstitials, with the net result that interstitials can diffuse more readily over longer distances than expected. This observation suggests that defect self-healing can be promoted if the “domino effect” strategy can be engaged.

14 SOLAR ENERGY↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2026

A Permanently Porous Chalcogen-Bonded Organic Framework

The nature of connectivity between constituent atomic or molecular building blocks is fundamental in shaping the properties and functionality of materials. The extrapolation of emergent interatomic interactions to enable functional materials has driven transformative technological advancements. However, the bonding interactions used in material design have been largely static since the emergence of dynamic covalent chemistry ~30 years ago. Here we demonstrate that non-covalent chalcogen bonding (Ch-bonding) is a distinct mode of interatomic connectivity for constructing functional materials by design. This is established by leveraging self-complementary assembly of 1,2,5-telluradiazole moieties to construct a honeycomb-type permanently porous Ch-bonded organic framework, assembled and stabilized solely through non-covalent Te...N contacts. Empirical and computational studies of electronic structure, structural healing and lattice dynamics highlight the pi-type electronic communication, controlled assembly and modulated lattice dynamics in Trip3Tez-I arising directly from the unique nature of the Te...N Ch-bonding that holds substantial implications for next generation crystalline semiconductors. In addition to introducing a distinct class of permanently porous frameworks, this work establishes Ch-bonding as a programmable molecular tool for constructing functional materials with distinct properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Elucidating the reversible exsolution–dissolution behaviour of high-entropy oxides in crystalline and amorphous phases

High-entropy oxides (HEOs), as a subclass of high-entropy materials (HEMs), offer a versatile platform for catalysis by leveraging entropy-stabilized solid solutions with tunable compositions, lattice structures, and electronic properties. While exsolution–dissolution of metal species in crystalline HEOs has emerged as a promising strategy for reversible active sites regeneration, the dynamic behaviour of HEOs possessing amorphous nature remains under-explored, particularly the difference with crystalline counterparts. In this work, we systematically investigate the architecture-dependent exsolution–dissolution behavior of HEOs by comparing a crystalline-phase HEO (c-HEO) and an amorphous-phase HEO (a-HEO), both comprising Ni, Mg, Cu, Zn, and Co as principal metal elements. Using a combination of in situ variable-temperature X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), electron microscopy, and in situ CO diffuse reflectance infrared Fourier transform spectroscopy (CO-DRIFTS), the structural evolution of the two HEO phases under redox conditions was elucidated. Both materials exhibit reversible exsolution of metallic species or alloys in reducing environments, followed by re-incorporation into the host lattice upon oxidation. Remarkably, the a-HEO demonstrates more facile and dynamic self-healing behavior, with alloy exsolution and dissolution occurring under milder conditions because of its enhanced reducibility and structural disorder. This study provides critical insights into the design of next-generation regenerable catalysts based on amorphous HEOs, highlighting the role of phase structure in governing reversible metal-site formation dynamics and catalytic performance.

Wang, Qingju [Univ. of Tennessee, Knoxville, TN (U↗
DOE OSTI2025

Monitoring pipeline integrity of underground gas storage facilities using membrane-based electrochemical sensors

Effective monitoring of internal corrosion risk is crucial to ensuring the safety and longevity of natural gas pipeline infrastructure. While electrochemical sensors are commonly used to assess corrosion rates and corrosion indicators in aqueous fluids, they are rarely used in gas pipelines as these fluids lack the ionic conductivity needed for electrochemical measurements. The inclusion of ion-conductive membranes into electrochemical sensors can extend their functionality into humidified gas streams, providing critical information about emerging corrosion events that are common during withdrawal season in pipeline systems downstream from underground storage facilities. In parallel, new protective films, like those obtained through cold spray coating, are being developed to protect oil and gas pipelines and recover losses in structural integrity due to corrosion damage. Herein, we demonstrate how membrane-based electrochemical sensors (MBES) can be used to monitor fluid corrosivity by examining their response to changes in water content for a wide range of fluid compositions. It was found that MBES readings were highly sensitive to water content changes with membrane conductivity measurements varying from 10 –6 to 10 –1 S cm -1 , and corrosion rate measurements which varied from 10 –7 to 1 mm y -1 . Electron microscopy confirmed that the self-healing characteristics of metal coating films were still active despite their inclusion into an MBES probe. In conclusion, these findings indicate that membrane-based corrosion monitoring can be expanded to monitor coated-pipeline materials and provide early detection of emerging corrosion upsets relevant to underground gas storage facilities.

Electrochemical sensor↗
DOE OSTI2025

Pultrusion and Vitrimer Composites: Emerging Pathways for Sustainable Structural Materials

Pultrusion is a manufacturing process used to produce fiber-reinforced polymer composites with excellent mechanical, thermal, and chemical properties. The resulting materials are lightweight, durable, and corrosion-resistant, making them valuable in aerospace, automotive, construction, and energy sectors. However, conventional thermoset composites remain difficult to recycle due to their infusible and insoluble cross-linked structure. This review explores integrating vitrimer technology a novel class of recyclable thermosets with dynamic covalent adaptive networks into the pultrusion process. As only limited studies have directly reported vitrimer pultrusion to date, this review provides a forward-looking perspective, highlighting fundamental principles, challenges, and opportunities that can guide future development of recyclable high-performance composites. Vitrimers combine the mechanical strength (tensile strength and modulus) of thermosets with the reprocessability and reshaping of thermoplastics through dynamic bond exchange mechanisms. These polymers offer high-temperature reprocessability, self-healing, and closed-loop recyclability, where recycling efficiency can be evaluated by the recovery yield retention of mechanical properties and reuse cycles meeting the demand for sustainable manufacturing. Key aspects discussed include resin formulation, fiber impregnation, curing cycles, and die design for vitrimer systems. The temperature-dependent bond exchange reactions present challenges in achieving optimal curing and strong fiber–matrix adhesion. Recent studies indicate that vitrimer-based composites can maintain structural integrity while enabling recycling and repair, with mechanical performance such as flexural and tensile strength comparable to conventional composites. Incorporating vitrimer materials into pultrusion could enable high-performance, lightweight products for a circular economy. The remaining challenges include optimizing curing kinetics, improving interfacial adhesion, and scaling production for widespread industrial adoption.

Fiber composites↗
DOE OSTI2025

Epoxy-based vitrimeric semi-interpenetrating network/MXene nanocomposites for hydrogen gas barrier applications

Herein, we report MXene-filled epoxy-based vitrimeric nanocomposites featuring a semi-interpenetrating network (S-IPN) to develop a hydrogen gas (H 2 ) barrier coating with self-healing characteristics for compressed H 2 storage applications. The reversible epoxy network was formed by synthesizing linear epoxy chains with pendent bis-hydroxyl groups using amino diol, which were then crosslinked with 1,4-benzenediboronic acid to generate dynamic boronic ester linkages. To achieve the S-IPN-type molecular arrangement, the epoxy chains were in situ crosslinked in the presence of poly(ethylene-co-vinyl alcohol) (EVOH), giving rise to a self-healing network (EEP) with a healing efficiency of 87%. Into the S-IPN vitrimer (EEP), a 2D platelet-type nanofiller MXene was incorporated to introduce a tortuous path for H 2 gas diffusion along with improved mechanical properties. The nanocomposite coating was applied to nylon 6 liner material, which is conventionally used in all-composite H 2 storage vessels. Further, the application of a 2 wt% MXene/EEP nanocomposite coating showed a permeability coefficient of 0.062 cm 3 mm m -2 d -1 atm -1 exhibiting ~96% reduction in gas permeability compared to uncoated nylon 6. The same nanocomposite exhibited a healing efficiency of 79%. Increasing the MXene loading to 10 wt% further reduced the permeability coefficient to 0.002 cm 3 mm m -2 d -1 atm -1 ; however, the healing efficiency decreased due to restricted chain mobility. In essence, the current work highlights the potential of vitrimeric S-IPN nanocomposite coatings for H 2 gas-barrier applications, enhancing safety and performance.

42 ENGINEERING↗
DOE OSTI2025

A cost-effective all-in-one halide material for all-solid-state batteries

All-solid-state batteries require advanced cathode designs to realize their potential for high energy density and economic viability. Integrated all-in-one cathodes, which eliminate inactive conductive additives and heterogeneous interfaces, hold promise for substantial energy and stability gains but are hindered by materials lacking sufficient Li + /e − conductivity, mechanical robustness and structural stability. Here, in this work, we present Li 1.3 Fe 1.2 Cl 4 , a cost-effective halide material that overcomes these challenges. Leveraging reversible Fe 2+ /Fe 3+ redox and rapid Li + /e − transport within its framework, Li 1.3 Fe 1.2 Cl 4 achieves an electrode energy density of 529.3 Wh kg −1 versus Li + /Li. Critically, Li 1.3 Fe 1.2 Cl 4 shows unique dynamic properties during cycling, including reversible local Fe migration and a brittle-to-ductile transition that confers self-healing behaviour. This enables exceptional cycling stability, maintaining 90% capacity retention for 3,000 cycles at a rate of 5 C. Integration of Li 1.3 Fe 1.2 Cl 4 with a nickel-rich layered oxide further increases the energy density to 725.6 Wh kg −1 . By harnessing the advantageous dynamic mechanical and diffusion properties of all-in-one halides, this work establishes all-in-one halides as an avenue for energy-dense, durable cathodes in next-generation all-solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Conductive Liquid Metal Vitrimer Composites for Reconfigurable and Recyclable Flexible Electronics

Liquid metal (LM) elastomer composites exhibit excellent functionality for stretchable electronics and wearables, but limited recycling and reuse pathways constrain their sustainable use. Here, to address these challenges amid growing concerns over electronic waste, a conductive LM–vitrimer composite is presented that enables recyclable and reconfigurable electronics. This soft and stretchable composite features uniformly distributed LM inclusions that enhance thermal conductivity by 6.53× and enable the formation of conductive traces with electrical self-healing, while the vitrimer provides structural restoration. The dynamic covalent bonds of the vitrimer matrix are leveraged for both reprocessing the composite and chemically recovering 94% of the LM. This liquid-state filler slightly reduces the vitrimer's stiffness to 2.63 MPa (≈20% lower), while maintaining its high stretchability (>135% strain) and thermal stability. It is further examined how ultrasonicated LM inclusions interact with the vitrimer matrix and demonstrate the composite's self-healing and recyclability through two distinct approaches: 1) thermomechanical reprocessing, which restores fragmented composites under heat and compression for circuit reconfiguration; and 2) chemical recycling, which recovers the embedded LM for reuse in fabricating new composites and redesigned circuitry. With the integration of recyclability and diverse functional capabilities, LM–vitrimer composites emerge as a promising material platform for sustainable, flexible electronics.

Han, Youngshang [Univ. of Washington, Seattle, WA ↗
DOE OSTI2026

N -Terminal Octylated Peptoid Hydrogels as 3D-Printable Cell Scaffolds and Proteolytically Robust Cargo Depots

Supramolecular hydrogels that mimic the extracellular matrix (ECM) represent promising materials for tissue engineering and drug delivery. However, conventional hydrogels formed via the self-assembly of natural or synthetic building blocks often face a trade-off between biological functionality and biochemical stability, limiting their utility in long-term or protease-rich environments. Peptoids, a class of peptide-inspired, sequence-defined polymers, offer a compelling alternative due to their exceptional proteolytic resistance and bioactivity. Despite this potential, the development of supramolecular peptoid hydrogels has been hindered by the absence of backbone hydrogen bond donors, which limits long-range ordering necessary for efficient hydrogel formation. This work describes a short peptoid functionalized at the N-terminus with an octyl chain that readily self-assembles into hydrogels. Hydrophobic interactions among pendant octyl groups promote directional peptoid packing into highly ordered nanosheets, which interconnect to form a porous hydrogel network. These hydrogels exhibit tunable viscoelasticity, shear-thinning, and self-healing properties, enabling their use as inks for extrusion-based 3D printing. They support NIH-3T3 fibroblast adhesion, spreading, and proliferation, maintaining greater than 95% cell viability over 4 days. Moreover, the hydrogels retain their macroscopic integrity under protease-rich conditions, enabling sustained cargo release and uniform cellular uptake. Together, this study demonstrates a class of supramolecular peptoid hydrogelators that integrate biocompatibility, 3D printability, and proteolytic stability, providing a versatile platform for ECMmimetic scaffolds in regenerative medicine and long-term therapeutic delivery.

cargo delivery↗
DOE OSTI2026

Modeling the effect of MHD activity on runaway electron generation during SPARC disruptions

Magnetohydrodynamic (MHD) instabilities and runaway electrons (REs) interact in several ways, making it important to self-consistently model these interactions for accurate predictions of RE generation and the design of mitigation strategies, such as massive gas injection (MGI). Using M3D-C1 – an extended MHD code with a RE fluid model – we investigate the effects of 3-D nonlinear MHD activity, material injection, and 2-D axisymmetric vertical displacement events (VDEs) on RE evolution during disruptions on SPARC – a high-field, high-current tokamak designed to achieve a fusion gain Q > 1. Several cases, comprising different combinations of neon (Ne) and deuterium (D 2 ) injection, are considered. Here, our results demonstrate key effects that arise from the self-consistent RE + MHD coupling, such as an initial increase in RE generation due to MHD instability growth, decreased saturation energies of the m/n = 1/1 mode driving sawteeth-like activity, RE losses in stochastic magnetic fields, and subsequent RE confinement and plateau formation due to re-healing of flux surfaces. Large RE plateaus (>5 MA) are obtained with Ne-only injection (2-5 × 10 21 atoms), while combined D 2 + Ne injection (2 × 10 21 Ne atoms; 1.8 × 10 22 D 2 molecules) produces a lower RE current (<2 MA). With D 2 + Ne injection, a post thermal quench "cold" VDE terminates the RE beam, preventing a steady plateau. These simulations couple REs, 3-D MHD instabilities, MGI, and axisymmetric VDEs for the first time in SPARC disruption simulations and represent a crucial step in understanding RE generation and mitigation in high-current devices like SPARC.

Datta, Rishabh [Massachusetts Inst. of Technology ↗