Search NASA⌕ Search

SEARCH · Search NASA

Results for “Surface functionalization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Optimal sample formulations for DNP SENS: The importance of radical-surface interactions

The efficacy of dynamic nuclear polarization (DNP) surface-enhanced NMR spectroscopy (SENS) is reviewed for alumina, silica, and ordered mesoporous carbon (OMC) materials, with vastly different surface areas, as a function of the biradical concentration. Importantly, our studies show that the use of a “one-size-fits-all” biradical concentration should be avoided when performing DNP SENS experiments and instead an optimal concentration should be selected as appropriate for the type of material studied as well as its surface area. In general, materials with greater surface areas require higher radical concentrations for best possible DNP performance. This result is explained with the use of a thermodynamic model wherein radical-surface interactions are expected to lead to an increase in the local concentration of the polarizing agent at the surface. We also show, using plane-wave density functional theory calculations, that weak radical-surface interactions are the cause of the poor performance of DNP SENS for carbonaceous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Selectivity of Synthesis Gas Conversion to C 2+ Oxygenates on fcc(111) Transition-Metal Surfaces

Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C 2+ oxygenates. As a result, the volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.

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

Chiral Perovskite Nanoplatelets with Tunable Circularly Polarized Luminescence in the Strong Confinement Regime

Chiral perovskite nanocrystals have emerged as an interesting chiral excitonic platform that combines both structural flexibility and superior optoelectronic properties. Despite several recent demonstrations of optical activity in various chiral perovskite nanocrystals, efficient circularly polarized luminescence (CPL) with tunable energies remains a challenge. The chirality imprinting mechanism as a function of perovskite nanocrystal dimensionality remains elusive. Here, in this study, atomically thin inorganic perovskite nanoplatelets (NPLs) are synthesized with precise control of layer thickness and are functionalized by chiral surface ligands, serving as a unique platform to probe the chirality transfer mechanism at the organic/perovskite interface. It is found that chirality is successfully imprinted into mono-, bi-, and tri-layer inorganic perovskite NPLs, exhibiting tunable circular dichroism (CD) and CPL responses. However, chirality transfer decreases in thicker NPLs, resulting in decreased CD and CPL dissymmetry factors for thicker NPLs. Aided by large-scale first-principles calculations, it is proposed that chirality transfer is mainly mediated through a surface distortion rather than a hybridization of electronic states, giving rise to symmetry breaking in the perovskite lattice and spin-split conduction bands. The findings described here provide an in-depth understanding of chirality transfer and design principles for distorted-surface perovskites for chiral photonic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pore confinement enhances but surface adhesion reduces bacterial cell-to-cell conjugation

As the habitats of bacteria, soil pore network and surface properties control the distribution, adhesion, and motility of bacteria in soils. These physical processes in turn influence bacterial accesses to nutrients and bacterial interactions. Our understanding on the pore- and surface-mediated bacterial interactions is currently limited. In this research, we evaluated the effects of soil pore confinement and surface adhesion on conjugation-based bacterial interactions. The interaction was measured by plasmid transfer between donor and recipient cells within the population of soil bacterium Pseudomonas putida. We found that the presence of porous sand media led to a net increase in conjugation frequency compared to sand-free liquid control. The increase is attributed to the facilitated effect of pore confinement on the collision of bacteria within pores. In contrast, bacterial adhesion to sand surfaces under elevated ionic strength conditions decreased the conjugation frequency as a result of mobility reduction on the surface. Such collision and adhesion mechanisms jointly drive the conjugation as a function of pore and surface properties of porous media. Finally, these results provide valuable insights into the roles of soil pores and surfaces in regulating horizontal gene transfer, an essential cell-to-cell interaction sustaining key processes of soil ecology and health.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Multifunctional polymer dispersions for biomedical assays obtained by heterophase radical polymerization

Methods for the preparation of multifunctional dispersions of polymer particles (DPP) in the course of free radical heterophase polymerization, which provides careful control of both macromolecular and colloidal properties, are considered. Approaches that, according to the polymerization technique, make it possible to control the particle diameter and shape, particle size distribution, colloidal stability, morphology, surface chemistry and functionality, as well as the formation of organo-inorganic hybrid particles, are demonstrated. The possibilities of DPP application in homogeneous and heterogeneous assays and cell labelling are reviewed. The use of DPP leads to decrease the reaction scales and costs and to increase the speed, sensitivity, selectivity, and reproducibility of assays.

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

Solution synthesis of two-dimensional zinc oxide (ZnO)/molybdenum disulfide (MoS 2 ) heterostructure through reactive templating for enhanced visible-light degradation of rhodamine B

Numerous inorganic materials have been identified as potential candidates for high-performance photocatalysts. However, their solar-to-energy conversion efficiencies still fail to meet commercial requirements. Here, the main hurdle is the rapid recombination of photoexcited electrons and holes in single-phase materials. A viable predicted approach to suppress charge recombination is coupling two materials to form a two-dimensional (2D) heterostructure that physically separates photoinduced electrons and holes in different layers. In this work, the heterostructure-based paradigm was tested and a scalable solution synthesis of epitaxial ZnO-MoS 2 heterostructure was developed. A 2D ZnO-MoS 2 heterostructure was synthesized under hydrothermal conditions by stabilizing intermediate Zn-hydroxide states on a functionalized MoS 2 surface. Detailed characterization showed the formation of multilayer heterostructure with MoS 2 flakes intercalated between large size ZnO plates. The performance of this heterostructure was evaluated using photocatalytic degradation of rhodamine B. A degradation efficiency of 70% was measured within 90 minutes of visible-light irradiation, almost doubling the efficiency of the corresponding single-phase materials or their physical mixtures.

2D heterostructure↗
DOE OSTI2026

Biochar–polymer composites for 3D printing: a review

Biochar, a bio-based co-product of biofuel production via thermochemical conversion, holds potential as a filler for polymer composites to reduce costs, improve thermomechanical properties, and aid in environmental remediation. 3D-printed biochar composites have received growing interest over the past few years but have experienced difficulties such as poor layer adhesion and nozzle clogging. Currently, no literature review examines 3D-printed biochar composites and related biochar properties in-depth. This work summarizes and discusses recent studies on 3D-printed polymer and biochar composites and examines their mechanical, thermal, and additional properties that result from each study. Technical challenges in printability, such as nozzle clogging from particle size and biochar aggregation, are also discussed. Furthermore, this work discusses the variability of biochar properties resulting from the pyrolysis conditions and feedstock choice in relation to potential 3D printing outcomes. In particular, several studies reported that high lignin feedstocks could be candidates for 3D printing. The post-processing approaches of the biochar via physical and chemical methods are also introduced. Ball milling appears to hold the most promise for physical treatments due to its tunability of particle size, surface area, and functional groups, while chemical treatments with acids or alkalis are used to tailor biochar porosity and wettability. Overall, it was determined that future research needs to be done relating biochar production and post-processing methods to resulting 3D printing parameters as the number of studies is limited.

Day, Rachel [Auburn University, Auburn, AL]↗
DOE OSTI2026

Accelerating laser ray tracing in high fidelity physics simulations of laser melting using squeeze U-net

Laser melting is a core component of the ongoing industrial revolution, dubbed Industry 4.0, as lasers facilitate fast and precise melting and fusion in advanced manufacturing. There is a strong need to optimize the laser process using simulations. However, this has proven challenging as high fidelity simulations are needed for predictive modeling and this is currently prohibitively expensive even when run on hundreds of processors on high performance computers. The challenge is capturing complex physics of laser material interaction, fluid dynamics, thermal physics and material phase transformations at various length and time scales. To close this technological gap, we modified a squeeze U-net to accelerate the laser ray tracing component of such high fidelity models by ~4x–40x while preserving the core physics principle of conservation of energy with 97% accuracy. This approach enables the accurate modeling of global laser energy absorption as a function of local surface temperatures and complex surface topologies, which govern the reflection directions and energy losses of laser rays upon interacting with the material surface.

Computer science↗
DOE OSTI2013

Geologic CO2 Input Into Groundwater and the Atmosphere, Soda Springs, ID, USA

A set of CO2 flux, geochemical, and hydrologic measurement techniques was used to characterize the source of and quantify gaseous and dissolved CO2 discharges from the area of Soda Springs, southeastern Idaho. An eddy covariance system was deployed for approximately one month near a bubbling spring and measured net CO2 fluxes from - 74 to 1147 g m- 2 d- 1. An inversion of measured eddy covariance CO2 fluxes and corresponding modeled source weight functions mapped the surface CO2 flux distribution within and quantified CO2 emission rate (24.9 t d- 1) from a 0.05 km2 area surrounding the spring. Soil CO2 fluxes (< 1 to 52,178 g m- 2 d- 1) were measured within a 0.05 km2 area of diffuse degassing using the accumulation chamber method. The estimated CO2 emission rate from this area was 49 t d- 1. A carbon mass balance approach was used to estimate dissolved CO2 discharges from contributing sources at nine springs and the Soda Springs geyser. Total dissolved inorganic carbon (as CO2) discharge for all sampled groundwater features was 57.1 t d- 1. Of this quantity, approximately 3% was derived from biogenic carbon dissolved in infiltrating groundwater, 35% was derived from carbonate mineral dissolution within the aquifer(s), and 62% was derived from deep source(s). Isotopic compositions of helium (1.74–2.37 Ra) and deeply derived carbon (d13C approximately 3‰) suggested contribution of volatiles from mantle and carbonate sources. Assuming that the deeply derived CO2 discharge estimated for sampled groundwater features (approximately 35 t d- 1) is representative of springs throughout the study area, the total rate of deeply derived CO2 input into the groundwater system within this area could be ~ 350 t d- 1, similar to CO2 emission rates from a number of quiescent volcanoes.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Hybrid metal additive/subtractive machine tools and applications

Additive manufacturing creates parts by depositing a preform, typically layer by layer. Subtractive manufacturing involves removing material from a preform to create parts. Hybrid machine tools combine both additive and subtractive processes in the same workspace. They can be used to create parts that meet functional tolerance and surface finish requirements, or to create features that are difficult to produce using additive or subtractive processes alone. Here, this paper describes hybrid metal additive/subtractive machine tools. It covers design considerations, sensors and controls, process management, programming and software, and the impact on the design space. It also identifies future research challenges.

42 ENGINEERING↗
DOE OSTI2026

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fourier-based methods for removing mesh anomalies from angle resolved photoemission spectra

Recent improvements to spatial resolution in angle-resolved photo-emission spectroscopy (ARPES) have made it common to perform measurements with a very brief dwell time, for the purpose of mapping the spectral function over large surface regions. However, rapid measurement modalities can suffer a grid-like intensity modulation due to a wire mesh that is typically placed in front of the ARPES detector to block stray electrons. Here, we explore Fourier-based methods that can effectively remove this artifact, and improve the quality of ARPES images obtained in rapid scanning modes. In conclusion, an open source software package is provided containing implementations of demonstrated algorithms.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Water contact angles on quartz surfaces under supercritical CO 2 sequestration conditions: Experimental and molecular dynamics simulation studies

The ambiguity of contact angle experimental measurements due to surface chemistry changes resulted from sample contamination and/or the degrees of reaction with supercritical CO 2 has resulted in great difficulties to precisely understand the wetting behavior of CO 2 under the geological carbon sequestration (GCS) conditions. Water contact angles on quartz surface under GCS conditions were investigated through the combined experimental and molecular dynamics simulation (MDS) methods. The experimental results show that water contact angles increases as ionic strength increases. The effects of pressure and temperature are very weak. The dependence of ionic strength, pressure and temperature is same for monovalent and divalent ions solutions. In the MDS, a hydroxylated quartz surface was used as the base point. A good agreement between the MDS and experimental results were obtained. Using the MDS method, a clean mineral surface with a desired surface chemistry can be constructed, which is difficult in experiments. So by comparing MDS and experimental results, the mechanisms of the reservoir wettability can be better understood. Further investigation can be made on quartz surface with different functional groups to better understand wettability alteration caused by contamination and/or CO 2 reaction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

A study of changes in deep fractured rock permeability due to coupled hydro-mechanical effects

This paper presents a numerical study of the hydro-mechanical behaviour of a fractured rock domain at 1000. m depth below the land surface as a function of different levels of fluid pore pressure. A 2D fractured rock domain is adopted based on data obtained from outcrop mapping, displaying multiple fracture sets, fracture intersections, dead-end and curved fractures. A continuum based numerical model is used to evaluate the effects of compressive boundary stresses, cracking by tension failure in the intact rock and fractures and shear displacement along fractures on its equivalent permeability. Two in situ stress boundary conditions are considered: an isotropic case SR1 with the two horizontal boundary compressive stresses having the same magnitude, and an anisotropic case SR2 with the ratio between these compressive stress components set to be 2. In the SR2 case, changes in the local stress and stress ratio distributions due to different fluid pore pressure levels are anisotropic and more significant than in the SR1 case, because of tension failures in the intact rock forming bridges between fractures. These failure regions opened new flow connections between fractures and thereby caused important anisotropic changes in the flow paths, and significant decrease in local gradients of fluid pore pressure. The equivalent permeability increases sharply when the fluid pore pressure is approximately 90% of the magnitude of the minimum stress at the boundaries of the fractured rock domain. Results show that the equivalent permeability of the fractured rock domain is most sensitive to the fractures normal stiffness, the permeability of the tension failure regions and the power-law exponent for permeability change.

58 GEOSCIENCES↗
DOE OSTI2017

Recent trends in binary and ternary rare-earth fluoride nanophosphors: How structural and physical properties influence optical behaviour

Rare-earth (RE) doped binary and ternary fluoride nanomaterials are currently receiving the highest attention as phosphor materials due to their potential for a wide range of photonic and biophotonic applications. This review article aims providing and introduction to the field and giving a critical overview about the latest developments in this fast evolving field. First, the underlying photoluminescence mechanisms like up- and downconversion (UC and DC), charge transfer (CT) and energy transfer (ET) between optically active trivalent RE ions are explained. Then, the influence of particle size and surface, shape and lattice strain, as well as the crystal phase of the host materials on the optical properties of rare earth based nanomaterias are illustrated. In addition, the effect of surface plasmon resonance (SPR) on the rare earth luminescence is discussed. In the following, different synthesis strategies which have been developed for tuning the crystal phase, shape, size, and morphology of the host nanomaterial are presented. The role of surface modification and functionalization for improving the luminescence intensity, stability, aqueous dispersity/dispersibility and biocompatibility of the materials is discussed. Lastly, photonic applications of RE-doped nanofluorides for energy efficient lighting, improved solar cells and biophotonic applications like photodynamic therapy, and biological detection techniques including in vivo and in vitro bioimaging are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Carboxyl-functionalized perovskite enables ALD growth of a compact and uniform ion migration barrier

Mixed-halide wide-band-gap perovskites are critical components of highly efficient tandem cells, but their operating stability is limited by halide migration. Metal oxides deposited via atomic layer deposition (ALD) have been shown to block halide migration; however, previously pursued methods result in inhomogeneous nucleation and growth. We hypothesized that functionalizing the perovskite surface with ALD-active carboxyl groups could promote nucleation and enable higher-temperature metal oxide growth. We find that 5-ammonium valeric acid iodide (5-AVAI) facilitates the formation of a compact and uniform aluminum oxide (Al 2 O 3 ) layer and allows growth at 100°C compared with the previous limit of 75°C. We demonstrate that halide migration into the C 60 electron transport layer is reduced by a factor of 10 compared with the reference case. Finally, Al 2 O 3 -capped perovskite solar cells with a band gap of 1.78 eV retain 90% of their initial power conversion efficiency after 1,000 h of continuous operation under 1-sun illumination at 55°C.

Al2O3↗
DOE OSTI2015

Synthesis and utilization of a novel carbon nanotubes supported nanocables for the adsorption of dyes from aqueous solutions

Using multiwalled carbon nanotubes(MWCNTs) as mechanical support and glucose as carbon resource, a hydrothermal carbonization route was designed for the synthesis of MWCNTs@carbon nanocables with tunable diameter and length. MWCNTs are firstly used as templates for the formation of carbon-rich composite nanocables, and the diameter of the nanocables could be tailored through adjusting the hydrothermal time or the ratio of MWCNTs and glucose. Owing to abundant superficial oxygen-containing functional groups, porous surface and remarkable reactivity, the as-synthesized nanocables are capable of efficiently adsorbing cationic dye methylene blue (MB) and crystal violet (CV). Furthermore, the optimum adsorption conditions, kinetics, adsorption isotherms and adsorption thermodynamics of dyes were studied systematically. Additionally, the maximum adsorption capacities calculated from data analysis (298.5 mg/g for MB and 228.3 mg/g for CV) are significant higher than those of raw MWCNTs and some other adsorbents reported previously, which provides strong evidence for using MWCNTs@carbon nanocables as adsorbent to remove dyes from aqueous solutions. - Graphical abstract: MWCNTs@carbon nanocables has been successfully fabricated by a hydrothermal carbonization method. The as-synthesized novel samples were used as adsorbents and exhibited high adsorption capacity on MB and CV. - Highlights: • A simple, cost-effective and “green” method for the synthesis of the material. • The diameter and length of the material are relatively easy to control. • The surface has large oxygen-containing groups and preferable chemical reactivity. • Compared with raw MWCNTs and some other adsorbents, the adsorption capacity is much high.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗