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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Anionic Surfactants from Reactive Separation of Hydrocarbons Derived from Polyethylene Upcycling

Chemical upcycling of polyethylene (PE) to long-chain alkylaromatics through tandem hydrocracking/aromatization has potential to provide value-added chemicals. However, the liquid product is a complex mixture of alkanes, alkylbenzenes, and polyaromatics, limiting its direct usability. The most valuable component of the product mixture is the alkylbenzenes because of their potential as precursors to anionic surfactants. In this study, a one-pot reactive separation is described. Sulfonating the product mixture from PE upcycling with silica sulfuric acid followed by neutralization with sodium hydroxide yields sodium alkylbenzenesulfonates (up to 93 mol % selectivity), along with a separate phase of lubricant-range hydrocarbons as a coproduct. Compared to petroleum-based sodium dodecylbenzenesulfonates, the reported PE-derived surfactant molecules show competitive physicochemical properties, including surface tension and interfacial tension. According to life cycle assessment, the described reaction strategy demonstrates 20% lower greenhouse gas emissions, when considering uses for the coproducts of PE upcycling, compared to conventional linear alkylbenzenesulfonates (LAS) manufacturing directly from petrochemical feedstocks.

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

A self-consistent electrostatic electrified shallow water model for charged liquid surface dynamics

The dynamics of an electrified liquid surface are investigated using a shallow water model that is self-consistently coupled with an electrostatic solver. To account for the spatiotemporal variation of a curved liquid surface, the electric field on curved surfaces is calculated by solving a two-dimensional electrostatic equation using the weighted least squares (WLSQ) interpolation method. First, the WLSQ implementation is verified with analytical theory obtained from a Laplace solution assuming a half-cylinder liquid surface profile. Then, the coupled electrified shallow water model is used to study the instability of liquid surface perturbation as a function of the potential drop between an electrode and conducting liquid, surface tension, and gravity. We present a linear dispersion theory of liquid surface instability for long-wavelength perturbations, including the effects of liquid viscosity. Furthermore, the effects of multiple sinusoidal surface perturbations on the electrified liquid surface instability are investigated.

Capillary waves↗
DOE OSTI2024

Intrinsically sodiophilic, mesoporous metal-free wetting layers based on inexpensive carbon black for sodium-metal batteries

In this article, elevated temperature molten Na batteries are seeing a resurgence of interest for low-cost electrochemical energy storage for the grid. Of the many recent innovations in this battery concept, new methods focused on intermediate temperature operation (e.g. 110–190 °C) have gained prominence as a way to enable comparable performance with less thermal energy loss and lower-cost materials of construction. However, the poor wettability of molten Na on suitable solid-electrolyte separators such as sodium Beta Alumina Solid-Electrolyte (Na-β”-Al 2 O 3 , ‘BASE’) requires continued innovation in interface engineering to promote full utilization of the solid-electrolyte surface area and minimize cell resistance. There have been many successful approaches to improve Na-wettability to-date including heat treatment in an inert atmosphere to remove adsorbed surface species, deposition of alloying metals such as Pb, Sn, or Bi, and use of carbon-based interfacial layers. However, these approaches either lack the ability to provide good wetting at very low temperatures (near the melting point of Na) or rely on non-scalable processes and/or toxic/expensive metals. To solve these issues, a new carbon-based sodiophilic treatment is demonstrated, which utilizes inexpensive components to form a meso/macroporous sodiophilic layer, is easily applied via drop-casting or spray-coating, provides excellent wetting as low as 110 °C, and is completely metal-free. It is found that the good sodium wetting can be attributed to the wider range of pore sizes in the carbon layers demonstrated in this study. Na wetting may occur as surface tension is initially broken by larger pores, followed by the intrusion of molten Na into smaller pores due to the apparent intrinsic affinity of Na-metal for carbon surfaces, in conjunction with the capillarity effect. Low cell-level area specific resistances of 20–30 and 13–15 Ω·cm 2 are demonstrated at 110 and 140 °C respectively. Finally, the utility of this metal-free wetting layer for solid-Na anodes is explored, showing that the metal-free wetting layer can reach a critical current density of 1.88 mA·cm -2 at 30 °C.

25 ENERGY STORAGE↗
DOE OSTI2026

Surface Energy Modulated Self‐Assembly of Percolative Gallium Nanodroplet Films for Stretchable Electronics

Advancements in soft robotics and wearable technologies have led to an increased need for flexible and stretchable electronic systems. Liquid metals like Gallium (Ga) and its alloys offer high potential in the field of stretchable electronics and photonics due to their inherent high conductivity and malleability. However, their high surface tension and native oxide formation hinder uniform wetting and continuous film formation to get conducting films. Here, we report a fabrication strategy to realize electrically conductive Ga thin films with effective thicknesses around 100 nm on polymeric and elastomeric substrates. By enhancing the surface energy of the elastomer, we create uniform Ga nanodroplets capable of sustaining stretchability up to 200% strain. Our devices exhibit electronic conduction primarily through tunneling and display strain tunable piezoresistive characteristics, which are explained using Kirchhoff's resistive network and Simmon's analytical tunneling current model. To showcase the device's capability in fields of stretchable electronics, we demonstrate several functional prototypes, including flexible devices integrated with Light Emitting Diodes (LEDs), curvature and pressure sensors, and soft robotic grippers capable of sensing object curvature. The demonstrated devices highlight the potential of this approach for scalable integration of stretchable electronics in soft robotic and wearable platforms.

42 ENGINEERING↗
DOE OSTI2024

Towards P3HT Inkjet Printability of Sensors

Here we propose a method to inkjet print sensors using P3HT and present the data that demonstrates the printability potential of this material. Poly(3-Hexylthiophene) commonly known as P3HT is a semiconductor polymer that is usually used as a hole transporting material in the fabrication of transistors, and perovskite solar cells. There is a desire to transpose this technology to inkjet printing to ease the testing and researching of semiconductor polymers. However, there has been not success in the inkjet printability of P3HT due to the lack of key information such as viscosity and surface tension and the additional issues of using a strong solvent to dilute P3HT. In this work we propose a method to inkjet print P3HT sensors using a commercially available inkjet printer. This method is reinforced with the measurements obtained from a viscometer and surface tensiometer.

Marquez, Jesus↗
DOE OSTI2026

Two-phase flow numerical analysis of electrode geometry for alkaline water electrolyzers

Hydrogen is a promising component of a future energy-secure and efficient economy, but its competitiveness depends on reducing production costs. One strategy is to operate alkaline water electrolyzers at higher current densities to increase output. However, this intensifies performance losses due to gas bubble accumulation, which blocks transport pathways and deactivates electrochemically active surfaces. Enhancing bubble evacuation through electrode design is therefore essential. Previous studies have explored various approaches — such as modifying surface morphology, applying sonication or pressure modulation, and introducing surfactants — but these efforts have addressed a limited range of conditions due to the complexity of two-phase flow and electrode geometries. Experiments have also largely been focused on either cell level improvements, which lack the information necessary to isolate each contributing factor, or on modified geometries that are not relevant to practical cell operation. From a modeling perspective, conventional Eulerian multiphase models do not track the complex gas–liquid interfacial dynamics and often neglect surface tension and contact angle effects, reducing their predictive accuracy. To provide insights on the effects of different electrode geometries on the performance of alklaine water electrolyzers this work employs an immersed boundary volume-of-fluid method to simulate bubble behavior in 3D porous electrodes. Multiple base electrode geometries, typically used in practice, with varying porosity are evaluated under a constant surface gas generation rate. Simulation data is analyzed to quantify electrode gas coverage, bubble size dynamics and other relevant metrics. Results show that porosity strongly influences bubble accumulation on electrode surfaces, with higher porosity reducing gas coverage, and its not strictly dependent on the electrode geometry. However, the electrode’s base geometry significantly affects gas accumulation at the separator gap, independent of porosity. A foam electrode geometry resulted in the lowest gas coverage of all electrodes with a median volumetric gas coverage of 11%, but at the cost of a 70% reduction in active area compared with the largest surface area electrode, while gyroid electrodes showed the best trade-off between gas coverage, particularly at the separator surface, and electrochemically active area. In conclusion, the results highlight the need for holistic electrode design strategies.

Alkaline↗
DOE OSTI2026

Molecular Dynamics Investigation of Oil Wetting on Synthetic Polymer Substrates

Understanding the interaction of polymer surfaces with nonpolar, low surface tension liquids, or whether a substrate is oleophobic versus oleophilic, is critical for applications ranging from antifingerprint coatings to oil–water separation membranes and oil spill remediation. Despite its technological importance, the molecular mechanisms underpinning polymer–oil wetting are not well characterized. Here, we employ molecular dynamics simulations to investigate the behavior of n-hexadecane in contact with chemically distinct polymer surfaces, spanning eight constitutional unit chemistries as well as amorphous and crystalline morphologies. This permits a critical examination of both thermodynamic and dynamic descriptors of oleophobicity, including oil contact angle, dewetting free energy, interfacial diffusivity, and a proposed “ghost probe energy,” which does not require explicit simulation of oil–polymer interactions. We find that the oil contact angle does not reliably distinguish oleophobic behavior across polymer chemistries, whereas other metrics provide clearer and more consistent differentiation. Analysis of the results reveals that polymer–oil wetting behavior is primarily governed by interfacial van der Waals interactions and modulated by surface flexibility and morphology. Collectively, this work establishes a computational framework for characterizing oil wetting and provides additional insight into what molecular-level factors dictate trends in oleophobicity.

lipids↗
DOE OSTI2025

Extending the capillary wave model to include the effect of bending rigidity: X-ray reflectivity and diffuse scattering

The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) provides a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄 𝑧 ) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Foaming prediction in pure liquids from dimensionless numbers inspired by the theory of fluid behavior for drops

Foaming prediction is critical for selecting materials and designing processes in industries such as bioprocessing and gas processing. Existing models lack the generality needed for a wide range of materials and overlook the foaming behavior in pure liquids. Here, this work presents a novel method for predicting foaming in pure liquids based on their density, surface tension, and viscosity, using Reynolds ( Re ) and Ohnesorge ( Oh ) numbers. A foaming prediction map, leveraging the theory of fluid drop behavior, was developed by plotting these numbers. This map delineates distinct non-foaming and foaming regions, functioning as a binary classifier for foaming predictions. The map was fitted and validated through shake test experiments on 46 liquids, demonstrating reliable predictions, except for a specific region characterized by small Oh and large Re numbers. This region corresponded to relatively low foam stability and high turbulence, making foaming predictions challenging for liquids in this category.

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

Upcycling of Waste Plastics into Carboxylic Acids for Biodegradable Surfactants

This work outlines a process for producing high‐purity (>95%) carboxylate surfactants from post‐consumer recycled high‐density polyethylene (PCR‐HDPE). The approach involves the thermal depolymerization of PCR‐HDPE via pyrolysis, followed by fractional distillation to isolate C9–C14 olefins. These olefins undergo hydroformylation using cobalt carbonyl catalysts to generate aldehydes, which are subsequently oxidized to carboxylic acids using Pinnick oxidation under mild aqueous‐phase conditions. Neutralization of the resulting carboxylic acids with sodium hydroxide produces plastic‐derived carboxylate surfactants (PDCs) in the form of sodium carboxylates. Subsequent purification steps ensure surfactant‐grade purity and enable accurate assessment of physicochemical properties. The resulting PDCs are evaluated for critical micelle concentration (CMC), foamability, surface tension reduction, and calcium ion tolerance, demonstrating competitive behavior with conventional anionic carboxylate surfactants. This route provides a sustainable alternative for surfactant production, reducing reliance on fossil‐derived feedstocks and valorizing plastic waste streams through chemical upcycling.

Biodegradable surfactants↗
DOE OSTI2025

Liquid Metals for Advanced Batteries: Recent Progress and Future Perspective

ABSTRACT The shift toward sustainable energy has increased the demand for efficient energy storage systems to complement renewable sources like solar and wind. While lithium‐ion batteries dominate the market, challenges such as safety concerns and limited energy density drive the search for new solutions. Liquid metals (LMs) have emerged as promising materials for advanced batteries due to their unique properties, including low melting points, high electrical conductivity, tunable surface tension, and strong alloying tendency. Enabled by the unique properties of LMs, four key scientific functions of LMs in batteries are highlighted: active materials, self‐healing, interface stabilization, and conductivity enhancement. These applications can improve battery performance, safety, and lifespan. This review also discusses current challenges and future opportunities for using LMs in next‐generation energy storage systems. image

Zheng, Tianrui [Materials Science and Engineering ↗
DOE OSTI2024

Counterintuitive Trend of Intrusion Pressure with Temperature in the Hydrophobic Cu 2 (tebpz) MOF

Liquid porosimetry experiments reveal a peculiar trend of the intrusion pressure of water in hydrophobic Cu 2 (3,3',5,5'-tetraethyl-4,4'-bipyrazolate) MOF. At lower temperature (T) range, the intrusion pressure (P i ) increases with T. For higher T values, P i first reaches a maximum and then decreases. This is at odds with the Young–Laplace law, which for systems showing a continuous decrease of contact angle with T predicts a corresponding reduction of the intrusion pressure. Though the Young–Laplace law is not expected to provide quantitative predictions at the subnanoscale of Cu 2 (tebpz) pores, the physical intuition suggests that to a reduction of their hydrophobicity corresponds a reduction of the P i . Molecular dynamics simulations and sychrothron experiments allowed to clarify the mechanism of the peculiar trend of P i with T. At increasing temperatures the vapor density within the MOF’ pores grows significantly, bringing the corresponding partial pressure to ≈5 MPa. This pressure, which is consistent with the shift of P i observed in liquid porosimetry, represents a threshold to be overcame before intrusion takes place. Beyond some value of temperature, the phenomenon of reduction of hydrophobicity (and water surface tension) dominated over the opposite effect of increase of vapor pressure and P i inverts its trend with T.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Temperature effects on adsorption and capillarity water retention mechanisms in constrained unsaturated soils

Abstract This paper focuses on the impact of elevated temperatures on the adsorptive and capillarity water retention mechanisms of unsaturated soils under constrained (constant volume) conditions. This topic is critical for simulating the thermo-hydraulic behavior of soils in hydrogeological or geotechnical applications, including climate change effects on near surface soils, energy piles or soil borehole thermal energy storage systems in unsaturated soil layers, and buffers for geological nuclear waste repositories. A nonisothermal soil water retention curve (SWRC) that separately considers the temperature-dependency of the key parameters governing adsorptive and capillarity water retention mechanisms and soil physical parameters (e.g., surface tension, contact angle, adsorption capacity, cation exchange capacity, mean cavitation suction, air entry value and equilibrium film thickness) was developed to provide insights into the impact of temperature on water retention over the full suction range. The nonisothermal SWRC was validated using experimental data on high plasticity clays, with a good prediction of temperature effects on adsorption and capillarity water retention mechanisms in constrained unsaturated soils.

Lu, Yu↗
DOE OSTI2025

Hierarchical domain structures in buckled ferroelectric free sheets

Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Protorheology in practice: Avoiding misinterpretation

Protorheology is the paradigm that any observed flow or deformation is a chance to infer quantitative rheological properties. While this creates many opportunities for insight, there is significant risk of misunderstanding the physics involved, e.g. misinterpreting a liquid as a solid or mistaking viscous flow time as viscoelastic relaxation time. We describe these and other potential mistakes, use case studies to show how serious the problems can be, and contrast misinterpretations with correct approaches and interpretations. Some issues are especially important with materials involving colloidal particles and flows involving surface tension. Whether the reader is making inference from a tilted vial, time-lapse gravity-driven flow, a bounce test, die swell, or any other protorheology observation, the examples here serve as a guide for avoiding bad data in protorheology.

42 ENGINEERING↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
DOE OSTI2025

Hydrothermal liquefaction of wastewater-grown algae to produce synthetic aviation fuel: A combined experimental study and techno-economic assessment

Large-scale algae farms may someday become a consistent source of biomass feedstock for biofuels. Near-term supplies of algal biomass are available at certain water resource recovery facilities as algae cultivation is used as a method for nutrient recovery from specific effluent streams. Algae grown as a service shifts the value to the service rather than its sole use as a feedstock, which could enable the provision of algal biomass at low to no cost to biofuel producers. Hydrothermal liquefaction (HTL) can readily upgrade wet feedstock slurries, such as algae, to produce a carbon-enriched biocrude. The HTL biocrude can be hydrotreated and distilled, producing a variety of distillate fuels, including synthetic aviation fuel (SAF). We present a pathway, showing the experimental production of SAF from wastewater-grown algae via HTL, along with a techno-economic assessment to identify opportunities for process improvements. Critical quality attributes of the SAF, such as density, viscosity, surface tension, and freeze point, were estimated within the expected fuel experience ranges when compared against petroleum jet fuel. The average minimum fuel selling price of fuels from wastewater-grown algae for breakeven economics was $\$9.04$ per gasoline gallon equivalent (GGE). The sale of co-products such as struvite fertilizers and cement additives can add revenue to reduce the net cost. Ultimately, the selling price is influenced by the scale of the HTL processing facility. Adjusting estimations in the process scale, algae yield, and capital cost estimation can lower the price to $\$6.51$/GGE or raise it to $13.07/GGE.

Biofuels↗
DOE OSTI2025

An experimental study on gas-liquid phase fluid migration in hydrate-bearing sediments during hydrate dissociation

Natural gas hydrate production tests face problems such as severe sand blockage, poor gas-liquid phase separation, and significant land subsidence. This is because of the insufficient understanding of the complex phase transition and gas-liquid multi-phase fluid migration during hydrate dissociation. In hydrate-bearing sediment systems, hydrate phase transition couples with gas-liquid fluid migration. The phase transition causes changes in pore structure, which in turn modifies porous infiltration parameters and fluid flow capacity. Meanwhile, alterations in phase interfaces affect key parameters like surface tension and wettability. Gas-liquid fluid migration influences heat and mass transfer, thus affecting phase equilibrium and dissociation rates. To bridge the gap in describing gas-liquid fluid migration during hydrate dissociation in experiments, this research innovatively integrated an unsteady-state gas displacement by water and a quantitative hydrate dissociation process, independently developed a multi-phase seepage experimental system suitable for hydrate dissociation and determined the relationship between seepage parameters and hydrate saturation under different porosity. The results are as follows: a) Core samples with higher initial porosity show a greater recovery rate of fluid flow capacity. b) The retarding effect of multi-phase fluid has a more significant impact on the migration of the wetting phase fluid (water) than that of the non-wetting phase fluid (methane). c) During hydrate dissociation, the evolution of absolute permeability shows an “S-shaped” pattern, and the evolution of relative permeability shows a “wiring-harness” pattern. In conclusion, the findings can provide a theoretical basis for preventing geological disasters and for geotechnical engineering design during hydrate production.

58 GEOSCIENCES↗