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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Polymer-Grafted Nanoparticles as All-in-One Nanoplatforms

Polymer-grafted nanoparticles (PGNPs) represent a versatile class of hybrid nanomaterials, in which nanoparticle cores and tethered polymer coronas are integrated into structurally programmable building blocks. Rapid advances in nanoparticle surface functionalization and surface-initiated polymerization have enabled increasingly precise control over the nanoparticle core composition and brush architecture, greatly expanding the accessible structural and functional landscape of PGNPs. This review summarizes recent progress in the modular design and structural regulation of PGNPs, with an emphasis on nanoparticle platforms and associated surface functionalization strategies, polymer brush synthesis and architectural control, and the structure−property relationships that govern PGNP behavior. Emerging applications are further highlighted, including additive manufacturing, self-healing materials, membrane-based gas separations, and battery-related systems, where PGNPs provide unique opportunities to couple nanoscale interfacial design with macroscopic performance. Finally, future opportunities are discussed for extending PGNP concepts to increasingly complex, multifunctional, and application-oriented hybrid materials.

functional nanocomposites↗
NASA NTRS2006

Direct Linearization and Adjoint Approaches to Evaluation of Atmospheric Weighting Functions and Surface Partial Derivatives: General Principles, Synergy and Areas of Application

This slide presentation reviews the observable radiances as functions of atmospheric parameters and of surface parameters; the mathematics of atmospheric weighting functions (WFs) and surface partial derivatives (PDs) are presented; and the equation of the forward radiative transfer (RT) problem is presented. For non-scattering atmospheres this can be done analytically, and all WFs and PDs can be computed analytically using the direct linearization approach. For scattering atmospheres, in general case, the solution of the forward RT problem can be obtained only numerically, but we need only two numerical solutions: one of the forward RT problem and one of the adjoint RT problem to compute all WFs and PDs we can think of. In this presentation we discuss applications of both the linearization and adjoint approaches

remote sensing↗
DOE OSTI2026

Tuning the Functionalities of Porous Liquids for Emergent Gas-Capture Properties

Type 3 Porous Liquids (PLs) are a class of materials with the potential to revolutionize gas capture, storage, and utilization. These PLs are formed by suspending sorbent nanoparticles (e.g., metal−organic frameworks) in sterically excluded solvents, creating permanent porosity for gas capture in a processable, low-viscosity phase. Herein, a computational study revealed sorbent surface functionalization strategies to enhance CO 2 sorption, and the molecular structural signatures underpinning the enhancements in gas uptake. PLs composed of a ZIF-8 surface functionalized with 3-amino-1,2,4-triazole (Atz) in glyceryl triacetate were targeted for emergent CO 2 capture, exceeding that of the unfunctionalized ZIF-8 PL. ZIF-8 was surface functionalized with Atz at various surface coverage fractions (f), and classical molecular dynamics simulations predicted an increase in CO 2 sorption capacity with increasing f, up to f = 0.75. Additionally, detailed structural analyses revealed that solvent orientational order, derived from the solvent triplet-angle distribution, can identify the gas-capture potential of a PL without requiring computationally expensive direct modeling of the CO 2 sorption. Combined with experimental validation, initial computational screening of PL compositions promises to accelerate the discovery of PL compositions for novel gas separation materials platforms.

gas capture↗
DOE OSTI2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, in this work, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

42 ENGINEERING↗
DOE OSTI2025

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

lead contamination↗
NASA NTRS2015

The Effect of Surface Chemical Functionality Upon Ice Adhesion

In nature, anti-freeze proteins present in fish utilize specific organic functionalities to disrupt ice crystal formation and propagation. Based on these structures, surfaces with controlled chemical functionality and chain length were evaluated both experimentally and computationally to assess the effect of both parameters in mitigating ice formation. Linear aliphatic dimethylethoxysilanes terminated with methyl or hydroxyl groups were prepared, characterized, and used to coat aluminum. The effect upon icing using a microdroplet freezing apparatus and the Adverse Environment Rotor Test Stand found hydroxyl-terminated materials exhibited a greater propensity for ice formation and adhesion. Molecular dynamics simulations of a silica substrate bearing functionalized species of similar composition were brought into contact with a pre-equilibrated ice crystal. Several parameters including chain mobility were monitored to ascertain the size of a quasi-liquid layer. The studies suggested that chain mobility affected the interface between ice and the surface more than terminal group chemical composition.

Smith, Joseph G., Jr.↗
DOE OSTI2024

Direct evidence of low work function on SrVO 3 cathode using thermionic electron emission microscopy and high-field ultraviolet photoemission spectroscopy

Perovskite SrVO 3 has recently been proposed as a novel electron emission cathode material. Density functional theory (DFT) calculations suggest multiple low work function surfaces, and recent experimental efforts have consistently demonstrated effective work functions of ~2.7 eV for polycrystalline samples, both results suggesting, but not directly confirming, that some fraction of even lower work function surface is present. In this work, thermionic electron emission microscopy (ThEEM) and high-field ultraviolet photoemission spectroscopy (UPS) are used to study the local work function distribution and measure the work function of a partially oriented- (110)-SrVO 3 perovskite oxide cathode surface. Our results show direct evidence of low work function patches of about 2.0 eV on the cathode surface, with a corresponding onset of observable thermionic emission at 750 °C. We hypothesize that, in our ThEEM and UPS experiments, the high applied electric field suppresses the patch field effect, enabling the direct measurement of local work functions. This measured work function of 2.0 eV is comparable to the previous DFT-calculated work function values of the SrVO-terminated (110) SrVO 3 surface (2.3 eV) and SrO-terminated (100) surface (1.9 eV). The measured 2.0 eV value is also much lower than the work function for the (001) LaB 6 single crystal cathode (~2.7 eV) and comparable to the effective work function of B-type dispenser cathodes (~2.1 eV). If SrVO 3 thermionic emitters can be engineered to access domains of this low 2.0 eV work function, they have the potential to significantly improve thermionic emitter-based technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Optimization of fluorescence and surface adsorption of citric acid/ethanolamine carbon nanoparticles for subsurface tracers

The tunable fluorescence and biocompatibility of fluorescent carbon nanoparticles (FCNs) makes them appealing tracers in geothermal, environmental, and clinical applications. Here, we address FCNs synthesized from reaction and pyrolysis of citric acid and ethanolamine. We examine the fluorescence and the adsorption of these FCNs as critical parameters that influence their use in applications. FCN fluorescence was observed to develop during pyrolysis and measured at pyrolysis temperatures ranging from 190 to 250 °C. Transmission electron microscopy shows that the FCN average diameter of approximately 13 nm is unaffected by pyrolysis temperature. However, pyrolysis temperature strongly affects fluorescence, which peaks at 210 °C. Here, the surface hydrophobicity of the FCNs increases with pyrolysis temperature as measured by retention on reverse phase chromatography. Together, these results suggest that particle surface functionalities provide both fluorescence and hydrophilicity, and that these surface functionalities are destroyed with excessive pyrolysis. To examine their surface adsorption, quartz crystal microbalance measurements demonstrate that pyrolysis temperature increases FCN adsorption on mineral surfaces. Surfaces with greater hydrophobicity show greater FCN adsorption. Adsorption is unaffected by the presence of mono- or divalent ions in solution. This suggests adsorption by hydrophobic interaction for the Fe 2 O 3 , SiO 2 , and AlSiO surfaces studied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

Ku-Band Ocean Backscatter Functions for Surface Wind Retrieval

The accuracy of wind measurements with scatterometer techniques depends on the particular geophysical model function used in the retrieval algorithm. The measured results are compared with calculated values to assess the existing geophysical model functions for applications to ocean surface wind retrieval.

wind↗
DOE OSTI2021

Continuous MOF Membrane-Based Sensors via Functionalization of Interdigitated Electrodes

Three M-MOF-74 (M = Co, Mg, Ni) metal-organic framework (MOF) thin film membranes have been synthesized through a sensor functionalization method for the direct electrical detection of NO 2 . The two-step surface functionalization procedure on the glass/Pt interdigitated electrodes resulted in a terminal carboxylate group, with both steps confirmed through infrared spectroscopic analysis. This surface functionalization allowed the MOF materials to grow largely in a uniform manner over the surface of the electrode forming a thin film membrane over the Pt sensing electrodes. The growth of each membrane was confirmed through scanning electron microscopy (SEM) and X-ray diffraction analysis. The Ni and Mg MOFs grew as a continuous but non-defect free membrane with overlapping polycrystallites across the glass surface, whereas the Co-MOF-74 grew discontinuously. To demonstrate the use of these MOF membranes as an NO 2 gas sensor, Ni-MOF-74 was chosen as it was consistently fabricated as the best thin and homogenous membrane, as confirmed by SEM. The membrane was exposed to 5 ppm NO 2 and the impedance magnitude was observed to decrease 123× in 4 h, with a larger change in impedance and a faster response than the bulk material. Importantly, the use of these membranes as a sensor for NO 2 does not require them to be defect-free, but solely continuous and overlapping growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Mechanically and Thermally Enhanced 3D-Printed Photocurable Polymer Nanocomposites Containing Functionalized Chitin Nanowhiskers by Stereolithography

Additive manufacturing, or simply 3D printing (3DP), where objects are built through layer-wise material deposition, has gained significant academic and industrial attention as a result of the development of advanced and functional materials requiring rapid, customized, and flexible solutions. In the context of green manufacturing, diversifying environmentally and economically sustainable material portfolios is an essential endeavor for the success of 3DP technology that uses widely available, highly valuable, and renewable materials. Here, we used stereolithography (SLA) for processing methacrylate-based photocurable resins containing crab shell-derived chitin nanowhiskers (CNWs), which are surface-functionalized by reactive acrylate groups. Results from full spectral, thermal, structural, and topological analyses corroborate not only the surface functionalization of CNWs but also indicate the presence of these photocurable CNW (pCNW) fillers in the 3D-printed nanocomposites. Owing to the strong interfacial bond induced by the physical and chemical crosslinking between the pCNW and methacrylate (MA) polymer matrix, the internally formulated nanocomposites displayed enhanced thermomechanical properties (e.g., storage modulus and glass transition temperature) compared to those of commercially available pure SLA resins. For instance, the inclusion of 0.5 wt % pCNW improved the tensile strength and stiffness to up to 78 and 71%, respectively, without compromising the toughness and ductility of the printed material. Accordingly, this result also evidences the compatibility between the filler and resin materials. Consequently, the formation of a crosslinked network in the nanocomposite structure results in a higher thermal stability and activation energy (i.e., up to ~79%) for all the hybrid materials than the pristine MA. Finally, the high-resolution SLA print features, dimensional accuracy, and enhanced mechanical performance of our microstructure-forming functionalized chitin-based nanocomposites make them promising materials for a wide range of robust and high-performance industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Design Principles for Using Amphiphilic Polymers To Create Microporous Water

Aqueous dispersions of microporous nanocrystals with dry, gas-accessible pores—referred to as “microporous water”—enable high densities of gas molecules to be transported through water. For many applications of microporous water, generalizable strategies are required to functionalize the external surface of microporous particles to control their dispersibility, stability, and interactions with other solution-phase components—including catalysts, proteins, and cells—while retaining as much of their internal pore volume as possible. Here, in this work, we establish design principles for the noncovalent surface functionalization of hydrophobic metal–organic frameworks with amphiphilic polymers that render the particles dispersible in water and enhance their hydrolytic stability. Specifically, we show that block co-polymers with persistence lengths that exceed the micropore aperture size of zeolitic imidazolate frameworks (ZIFs) can dramatically enhance ZIF particle dispersibility and stability while preserving porosity and >80% of the theoretical O 2 carrying capacity. Moreover, enhancements in hydrolytic stability are greatest when the polymer can form strong bonds to exposed metal sites on the external particle surface. More broadly, our insights provide guidelines for controlling the interface between polymers and metal–organic framework particles in aqueous environments to augment the properties of microporous water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1966

Thermionic scanner pinpoints work function of emitter surfaces

In the electron tube testing, a thermionic scanner makes accurate spatial resolution measurements of the metallic surface work functions of emitters. The scanner determines the emitter function and its local departures from the mean value on a point-by-point basis for display on an oscilloscope.

Rasor, N. S.↗
NASA NTRS2003

Sensitivity analysis of radiative transfer for atmospheric remote sensing in thermal IR: atmospheric weighting functions and surface partials

In this presentation, we apply the adjoint sensitivity analysis of radiative transfer in thermal IR to the general case of the analytic evaluation of the weighting functions of atmospheric parameters together with the partial derivatives for the surface parameters. Applications to remote sensing of atmospheres of Mars and Venus are discussed.

sensitivity analysis remote sensing↗
DOE OSTI2025

Biomass-Derived Carbon and Their Composites for Supercapacitor Applications: Sources, Functions, and Mechanisms

Biomass-derived carbons are eco-friendly and sustainable materials, making them ideal for supercapacitors due to their high surface area, excellent conductivity, cost-effectiveness, and environmental benefits. This review provides valuable insights into biomass-derived carbon and modified carbon for supercapacitors, integrating both experimental results and theoretical calculations. This review begins by discussing the origins of biomass-derived carbon in supercapacitors, including plant-based, food waste-derived, animal-origin, and microorganism-generated sources. Then, this review presents strategies to improve the performance of biomass-derived carbon in supercapacitors, including heteroatom doping, surface functionalization, and hybrid composite construction. Furthermore, this review analyzes the functions of biomass-derived carbon in supercapacitors both in its pure form and as modified materials. The review also explores composites derived from biomass-based carbon, including carbon/MXenes, carbon/MOFs, carbon/graphene, carbon/conductive polymers, carbon/transition metal oxides, and carbon/hydroxides, providing a thorough investigation. Most importantly, this review offers an innovative summary and analysis of the role of biomass-derived carbon in supercapacitors through theoretical calculations, concentrating on four key aspects: energy band structure, density of states, electron cloud density, and adsorption energy. Finally, the review concludes the future research directions for biomass carbon-based supercapacitors, including the discovery of novel biomass materials, tailoring surface functional groups, fabricating high-performance composite materials, exploring ion transfer mechanisms, and enhancing practical applications. In summary, this review offers a thorough exploration of the sources, functions, and mechanisms of biomass-derived carbon in supercapacitors, providing valuable insights for future research.

biomass-derived carbon↗
NASA NTRS1976

Hybrid-mode thermionic converter

Converter's collector electrode has uniform low work-function surface and operates at sufficiently low temperature to produce negligible electron emission. Emitter electrode has main region which has intermediate work-function and auxiliary region which has relatively high work-function surface.

Rasor, N. S.↗