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Results for “LIQUID-SOLID INTERFACE”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Impact of solvent forces and broken symmetry on the assembly of designed proteins at a liquid-solid interface

The era of protein design has enabled the creation of hybrid protein-inorganic interfaces, leading to both surface-directed self-assembly of de novo protein architectures and protein-directed formation of inorganic materials. However, the resulting patterns of protein assembly are often unexpected, implying that essential interactions are not accounted for in current design platforms. Here, we use high-speed atomic force microscopy (AFM) analyzed through machine learning to follow the assembly of protein nanorods in aqueous electrolytes on two types of mica exhibiting disparate symmetry elements, which are imprinted on the overlying hydration structure. Using Monte Carlo simulations, we reproduce the observed phases and show that an observed smectic phase, previously thought to be unstable for non-interacting rods in two dimensions, emerges when crystal symmetry introduces a directional bias. The findings demonstrate the importance of incorporating solvent forces as modulated by the hydration structure inherent to interfacial systems when designing protein assemblies at liquid-crystal interfaces. Coupling physics-based simulations that can account for these factors to de novo protein design algorithms can lead to improved design platforms for bio-inspired, hybrid materials.

bioinspired materials↗
DOE OSTI2025

A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces

Catalysis at liquid-solid interfaces is profoundly influenced by the interfacial solvent structure, which affects catalytic activity, selectivity, and reaction pathways. This perspective discusses state-of-the-art multiscale modeling methods that integrate quantum mechanics and molecular mechanics approaches to apply explicit solvent molecules to capture these interfacial phenomena. Specifically, the construction of multiscale models, the importance of capturing the interfacial solvent structure, and the computational strategies used to achieve this are explored, and the challenges in balancing chemical accuracy with computational expense are highlighted. Additionally, this perspective addresses the limitations of current methods. Opportunities for integrating machine learning are proposed. Here, by advancing the efficiency and user friendliness of multiscale modeling, it is argued that deeper insights into heterogeneous catalysis in liquid phases can be provided, which will ultimately contribute to the development of more efficient catalytic processes.

Ab initio molecular dynamics↗
NASA NTRS1979

Thermal analysis of Bridgman-Stockbarger growth

A thermal analysis of a cylindrical HgCdTe sample in a Bridgman-Stockbarger crystal growth configuration was conducted with emphasis on the thermal profile, interface shape and position, and the thermal gradients at the liquid-solid interface. Alloys of HgTe and CdTe with compositions approximating 20 percent CdTe, 80 percent HgTe were used. This composition results in a bandgap suited for the detection of 10.6 micron CO2 radiation. The sensitivity of the sample thermal characteristics to important growth parameters, such as thermal diffusivities, thermal conductivities, furnace temperature profile, ampoule dimensions, and growth velocity was assessed. Numerical techniques and associated computational models necessary to analyze the heat transfer process within the sample and the Bridgman-Stockbarger boundary conditions were developed. This thermal analysis mode was programmed in FORTRAN V, and is currently operational on the MSFC Univac 1100 system.

Knopf, F. W.↗
DOE OSTI2026

Designing carbon wetting layers with inorganic salts as additives for enhanced adhesion and molten sodium wettability in electrochemical application

ß” alumina solid-state electrolyte (BASE) is considered one of the most promising materials for sodium batteries due to its high ionic conductivity and exceptional stability with molten sodium. However, at lower operating temperatures, the poor physical contact at the liquid-solid interface between molten sodium and BASE results in high interfacial resistance. In this study, we explore the optimization of carbon wetting layers with various salt additives to enhance adhesion and improve molten sodium wettability. Using a spray-coating method, carbon layers incorporating sodium hexametaphosphate (Na6(PO3)6, SHMP) as an additive demonstrate superior adhesion, mechanical stability, and enhanced wettability with molten sodium. Scanning Electron Microscopy (SEM) analysis reveals that SHMP preserves the porous carbon network required for efficient sodium transport while minimizing structural defects such as cracks and voids. Electrochemical testing using Na symmetric cells confirms that SHMP-modified layers significantly reduce interfacial resistance and overpotential, outperforming No salts counterparts. These findings highlight that the strategic incorporation of suitable additives, such as SHMP, in the design of microscale carbon layers could significantly enhance the performance of molten sodium batteries at lower operating temperatures.

Han, Henry H.↗
NASA NTRS1976

Undercooling of materials during solidification in space

A theoretical research program was undertaken on the under cooling and solidification of materials under variable external field conditions. A catalog of theories and models of nucleation of solid phases in the melt is provided, as is a discussion of the relation of undercooling to intermolecular potentials, the dependence of growth rate on undercooling, the influence of undercooling on liquid-solid interface stability and solid structure, the direct effects of external fields on melts, the relation of solid physical properties to structure and the role of nucleants in solidification. Results of the theoretical analysis of several experiments related to the space processing applications program are given, and recommendations for future experiments and further theoretical developments along with procedures for correlation of theory and experiment are specified.

Miller, R. I.↗
NASA NTRS1978

Shear rupture of a directionally solidified eutectic gamma/gamma prime - alpha (Mo) alloy

Directionally solidified Mo alloys are evaluated to determine the shear rupture strength and to possibly improve it by microstructural and heat treatment variations. Bars of the alloy containing nominally 5.7% Al and 33.5% Mo by weight with balance Ni were directionally solidified at rates between 10 and 100 mm per hour in furnaces with thermal gradients at the liquid-solid interface of 250 or 100 C per cm. A limited number of longitudinal shear rupture tests were conducted at 760 C and 207 MPa in the as - solidified and in several heat treated conditions. It is shown that shear rupture failures are partly transgranular and that resistance to failure is prompted by good fiber alignment and a matrix structure consisting mainly of gamma prime. Well aligned as - solidified specimens sustained the shear stress for an average of 81 hours. A simulated coating heat treatment appeared to increase the transformation of gamma to gamma prime and raised the average shear life of aligned specimens to 111 hours. However, heat treatments at 1245 C and especially at 1190 C appeared to be detrimental by causing partial solutioning of the gamma prime, and reducing lives to 47 and 10 hours, respectively.

Harf, F. H.↗
NASA NTRS1978

Shear rupture of a directionally solidified eutectic gamma/gamma-prime - alpha /Mo/ alloy

Directionally solidified gamma/gamma-prime - alpha (Mo) eutectic alloys are being evaluated for application as advanced aircraft engine turbine blades. Their excellent high-temperature strength is partly due to their directionally aligned microstructure. However, alloys with such directional structures may display low shear strength at 760 C, the operating temperature of advanced blade roots. The objective of this investigation was to determine the shear rupture strength of the gamma/gamma-prime - alpha eutectic alloy and possibly to improve it by microstructural and heat-treatment variations. Bars of gamma/gamma-prime - alpha alloy containing nominally 5.7% Al and 33.5% Mo by weight with balance Ni were directionally solidified at rates between 10 and 100 mm per hour. Materials were solidified in furnaces with thermal gradients at the liquid-solid interface of 250 or 100 C per cm. A limited number of longitudinal shear rupture tests were conducted at 760 C and 207 MPa in the as-solidified and in several heat-treated conditions. It was found that the shear rupture failures are partly transgranular and that resistance to failure is promoted by good fiber alignment and a matrix structure consisting mainly of gamma-prime. Well-aligned as-solidified specimens sustained the shear stress for an average of 81 hours, while cellular material failed in one hour or less.

Harf, F. H.↗
NASA NTRS1980

Analysis of forced convection heat flow effects in horizontal ribbon growth from the melt

A heat transport analysis which considers forced convective fluid flow induced by the motion of a continuous solid ribbon over a melt has been done for horizontal ribbon growth. A model has been developed which treats both 'active' and 'passive' cooling at the ribbon surface. The results show that heat flow from the melt requires active cooling in the region of the leading growth edge or growth tip. Steady-state liquid-solid interface shape is analyzed and numerical results are given for steady-state pulling of silicon ribbon.

Zoutendyk, J. A.↗
NASA NTRS1966

Liquid MHD power conversion

Liquid-metal magnetohydrodynamic power conversion system without rotating parts

MAGNETOHYDRODYNAMIC GENERATOR↗
DOE OSTI2026

Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces

The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG) spectra of these interfaces show similarities, a consensus on their signals and interpretations has yet to be reached. Leveraging deep learning, we computed first-principles SFG spectra for both systems, addressing experimental discrepancies. Here, our findings reveal that similarities in SFG signals do not translate into comparable interfacial microscopic properties. Instead, graphene-water and air-water interfaces exhibit fundamental differences in SFG-active thicknesses, hydrogen-bonding networks, and surface dynamics. These distinctions underscore roughness suppression and electronic interactions present at the solid-liquid interface but absent at the gas-liquid interface.

Wang, Yong [Princeton Univ., NJ (United States)] (↗
DOE OSTI2026

Cathode-Confined Polysulfide Retention-Release Reprograms Li 2 S Deposition in High-Loading Li–S Batteries

High-loading lithium-sulfur (Li-S) cells operated with lean electrolyte are limited by polysulfide crossover to Li metal and by transport-limited liquid-solid conversion that forms passivating Li 2 S films. Here, we show that a cathode-facing separator coating of carboxylated multiwalled carbon nanotubes acts as a cathode-confined polysulfide reservoir with intermediate binding. Early in discharge it captures newly generated polysulfides at the separator interface, suppressing shuttle reactions. As polysulfides are consumed, the reservoir buffers concentration gradients and feeds reactants back to the cathode, shifting Li 2 S deposition from burst-like film growth to progressive, three-dimensional, porous formation. Synchrotron XRD and S K-edge XANES, together with Scharifker–Hills nucleation analysis and depth-of-discharge EIS/DRT, substantiate this coupled transport–reaction control. With 4.3 mg S cm -2 and E/S = 5, cells reach 4.2 mAh cm -2 and retain 90% capacity over 100 cycles at 20 °C.

25 ENERGY STORAGE↗