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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Cation selectivities in zwitterion grafted nanopores: effect of zwitterion architecture

Selective separation of monovalent cations is a critical challenge in applications such as water purification and lithium recovery from salt brines. Cross-linked zwitterionic amphiphilic copolymer (ZAC-X) membranes have gained attention for their exceptional anion permselectivity, attributed to self-assembled zwitterion-lined nanodomains that interact preferentially with anions according to their hydrated radii r hyd . However, these membranes show minimal selectivity among monovalent cations, despite significant differences in their hydration structures, motivating studies on the underlying mechanisms of cation transport and selectivity in this family of materials. In this study, we conducted molecular dynamics simulations of aqueous salt solutions within zwitterion-functionalized nanopores to elucidate the influence of dipole orientation of the zwitterionic (ZI) ligands on cation diffusivities, partitioning, and permeabilities. To this end, we examined two contrasting ZI ligand architectures: Motif A (surface–cation–anion, S–ZI + –ZI − ) and Motif B (surface–anion–cation, S–ZI − –ZI + ). Our results show that in Motif A, the sulfonate groups of the ZI ligands are localized near the pore center radially, leading to strong electrostatic interactions with small bare cations (Mg 2+ and Li + ). This configuration results in high cation partitioning but low cation diffusion, maintaining solution-diffusion tradeoff typical of functionalized membranes. In contrast, Motif B show that sulfonate groups shift radially toward the mid-region of the pore. This shift, especially for small bare cations, introduces steric constraints that weaken their interactions with the sulfonate groups, thereby enhancing hydration and lowering partitioning, while still maintaining their low self-diffusivity. These findings establish zwitterion dipole orientation as a powerful design lever for tuning cation selectivity in membrane systems and offer molecular-level insights for engineering next-generation ion separation materials.

Morishita, Kazuya [Univ. of Texas, Austin, TX (Uni↗
DOE OSTI2022

Investigations about iso-geometric analysis for self-shielding calculations with the subgroup method

The implementation of a self-shielding method for a neutron transport calculation code based on the iso-geometric analysis (IGA) method that can resolve the multi-group neutron transport equation for arbitrary spatial domain, is presented. The self-shielding model based on the subgroup theory is adopted because the subgroup method can be used to perform calculations for any arbitrary geometrical domain which is the main purpose of our IGA code. Some basic theory of the subgroup method is given. A self-shielding calculation based on the PWR fuel pin composed of MOX fuel is presented and compared with a Monte Carlo calculation. The result is that the combination of SN transport theory, IGA and the subgroup method gives correctly shielded cross sections. Validation of the combination of the IGA method and SN neutron transport for subgroup calculations in two steps are presented: the first step is to ascertain the correctness of the IGA solutions compared to a known analytical solution in diffusion theory; the second step is a validation of the IGA solutions compared to a reference calculation in SN transport theory. The relation between the settings for the IGA solver and the accuracy of the results are elucidated. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Radius measurement via super-resolution microscopy enables the development of a variable radii proximity labeling platform

The elucidation of protein interaction networks is critical to understanding fundamental biology as well as developing new therapeutics. Proximity labeling platforms (PLPs) are state-of-the-art technologies that enable the discovery and delineation of biomolecular networks through the identification of protein-protein interactions. These platforms work via catalytic generation of reactive probes at a biological region of interest; these probes then diffuse through solution and covalently “tag” proximal biomolecules. The physical distance that the probes diffuse determines the effective labeling radius of the PLP and is a critical parameter that influences the scale and resolution of interactome mapping. As such, by expanding the degrees of labeling resolution offered by PLPs, it is possible to better capture the various size scales of interactomes. At present, however, there is little quantitative understanding of the labeling radii of different PLPs. Here, we report the development of a superresolution microscopy-based assay for the direct quantification of PLP labeling radii. Using this assay, we provide direct extracellular measurements of the labeling radii of state-of-the-art antibody-targeted PLPs, including the peroxidase-based phenoxy radical platform (269 ± 41 nm) and the high-resolution iridium-catalyzed µMap technology (54 ± 12 nm). Last, we apply these insights to the development of a molecular diffusion-based approach to tuning PLP resolution and introduce a new aryl-azide-based µMap platform with an intermediate labeling radius (80 ± 28 nm).

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

Comparing the MELCOR Aerosol Deposition Model with Exact Analytical Solutions

Exact analytical solutions are presented for the evolution of the aerosol particle mass density function in a control volume for particle deposition due to gravitational settling, thermophoresis, and diffusion. The solutions are for arbitrary initial mass density functions and are applied for an initial lognormal density function. Integration of these solutions provides the suspended mass in the control volume as a function of time. These solutions serve as an exact benchmark to assess the accuracy of numerical methods. For the numerical algorithm used in MELCOR, excellent agreement is obtained for gravitational settling, diffusive deposition, and thermophoretic deposition for the suspended aerosol mass. In all cases, the default number of discrete particle size bins of 10 is shown to converge, with hardly any advantage to using 20 size bins.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Mechanistic study of pH effect on organic solvent nanofiltration using carboxylated covalent organic framework as a modeling and experimental platform

Covalent organic framework (COF) membranes for organic solvent nanofiltration (OSN) have attracted growing interest due to their high stability, well-defined pore size, and controllable pore functionality. In aqueous nanofiltration processes, solution pH has a significant effect on membrane permeability, selectivity, and fouling. However, our understanding of pH effects on OSN processes is still limited. In this work, we present experimental and reactive force field molecular dynamics (ReaxFF MD) simulation results on the effect of pH on OSN using a well-characterized carboxylated COF (C-COF) membrane. Filtration experimental and modeling results both demonstrate that pH changes can affect solvent permeance and solute rejection dramatically. Specifically, methanol permeance decreases with the increase of NaOH and HCl concentration, respectively. When Alcian Blue dye was used as the solute in methanol, the selectivity increased from 23% to 98% when changing the feed pH from 2.2 to 10.1, respectively. While ReaxFF MD results show that C-COF solvated pore size is only marginally affected by the pH of solution, methanol diffusion is affected by the size of methanol-solvated Na + and Cl - ions, which increase with increasing Na + and Cl - concentrations. Solution pH change also affected solute solvation layer thicknesses and C-COF pore charges, contributing to the significant AB dye selectivity increase with pH increase. To summarize, we have shown that dramatic changes in C-COF selectivity are not anomalous in OSN, but are instead controllable by varying feed solution pH to modify solvated solute radii and surface charge.

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

The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces (FEDIS)

Here the well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution. An experiment using 1-year of data at the National Renewable Energy Laboratory's (NREL's) Solar Radiation Research Laboratory (SRRL) shows that the new model dramatically decreases the disparity between the solar radiation measurements by a Kipp and Zonen CM Pyranometer 22 (CMP22) and an IMT reference cell on a 1-axis tracking system. The solution in this paper can be widely used in scientific and engineering research, development, and applications wherever the Fresnel equations are used.

14 SOLAR ENERGY↗
DOE OSTI2022

FEDIS (The “Fresnel Equations” for Diffuse radiation on Inclined photovoltaic Surfaces) [SWR-22-64]

The well-known Fresnel equations solve for the reflection and transmission of light for precise incident angles. The transmission of diffuse radiation incident on a planar or domed surface is often needed for real-world applications. Due to the complexity of the Fresnel equations, the analytical solution of the integration has hitherto been unobtainable over the last centuries. Therefore, this problem was numerically solved by integrating the angular transmittances in space often leading to substantial computing burden and bias in the results. To efficiently estimate the solar energy resource for a glass-covered photovoltaic (PV) module, we derive an analytical solution of diffuse transmission based on the rigorous integration of an alternate form of the Fresnel equations. The approach leads to a simple yet accurate relative transmittance model that reconciles the solar energy sensed by pyranometers and PV panels. With limited and clearly stated approximations, the complex mathematical derivation resulted in an elegant solution.

Xie, Yu↗
DOE OSTI2021

Energetics of boron near tungsten surfaces: A first-principles study

Interest exists in utilizing boron (B) wall conditioning of fusion tokamaks containing tungsten (W) plasma facing components, in order to improve plasma confinement. To understand the interactions of B with W surfaces, first-principles density functional theory calculations have been performed to model the adsorption, diffusion, and solution of B near the W(100), W(110), and W(111) surfaces. The results show that B within a distance of 0.6 nm above the surfaces is adsorbed to the surfaces without activation barriers. B atoms are strongly adsorbed on the W(100) surface with an adsorption energy of 7.80 eV, which is 1.22 and 1.35 eV larger than on the W(110) and W(111) surfaces. B diffusion on the W(100), W(110), and W(111) surfaces has an activation energies of 2.08, 1.12, and 1.47 eV, respectively; while, diffusion from the adsorption sites into the bulk requires 2.2–2.3 eV. The B solution energy below a clean W(100) surface is the lowest, followed by the W(111) and W(110) surfaces. B clustering and B-induced surface deformation as a function of B coverage has been investigated. B on the W(100) surface occupy epitaxial sites at coverages of 0–1.25 ML, but form clusters at higher coverages. B clustering on the W(110) and W(111) surfaces is expected throughout the adsorption process. Compared to a clean surface, B atoms on the W(100) reduce the surface effect on the B solution energy below the surface, while the presence of B on the W(110) and W(111) surfaces generally decreases or increases the B solution energy below surfaces, respectively.

Yang, L. (ORCID:0000000322166071)↗
DOE OSTI2021

Pseudo-bilayer architecture enables high-performance organic solar cells with enhanced exciton diffusion length

Solution-processed organic solar cells (OSCs) are a promising candidate for next-generation photovoltaic technologies. However, the short exciton diffusion length of the bulk heterojunction active layer in OSCs strongly hampers the full potential to be realized in these bulk heterojunction OSCs. Herein, we report high-performance OSCs with a pseudo-bilayer architecture, which possesses longer exciton diffusion length benefited from higher film crystallinity. This feature ensures the synergistic advantages of efficient exciton dissociation and charge transport in OSCs with pseudo-bilayer architecture, enabling a higher power conversion efficiency (17.42%) to be achieved compared to those with bulk heterojunction architecture (16.44%) due to higher short-circuit current density and fill factor. A certified efficiency of 16.31% is also achieved for the ternary OSC with a pseudo-bilayer active layer. Our results demonstrate the excellent potential for pseudo-bilayer architecture to be used for future OSC applications.

14 SOLAR ENERGY↗
DOE OSTI2024

Interpenetrating 3D Electrodes for High-Rate Alkaline Water Splitting

Mass transfer is critical for the reaction kinetics and efficiency of alkaline water splitting (AWS). For AWS to operate at high current densities (hundreds of mA/cm 2 ), the device architecture must ensure a large catalytic surface area, rapid ion diffusion, and minimal solution and charge transfer resistances. Effective electrodes should also facilitate gas bubble detachment and release. 3D-printed electrodes have shown promise, but stacking them increases the ion diffusion length and solution resistance. Here we demonstrate a new device architecture with interpenetrating gyroid electrodes, providing a large ion-accessible surface area and gas diffusion channels. This design significantly reduces the interelectrode distance, lowering ion diffusion length and solution resistance. Simulations show faster ion diffusion and higher current density in the interpenetrating configuration compared with separate electrodes. This improved performance, especially at low temperatures and high current densities, highlights a promising strategy for enhancing AWS and other electrochemical systems limited by slow ion diffusion.

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

Charge sharing in pixelated semiconductor sensors

The charge sharing between neighboring pixels in pixelated sensors can be used to measure particle or x-ray coordinates with accuracy better than the pixel pitch. The accurate model of the charge distribution shape is essential to achieve ultimate coordinate accuracy. The charge sharing is caused by charge carriers' diffusion on the path from the generation point to pixels. This paper is focused on the diffusion of the initially compact charge cloud in the field free region. The diffusion equation solutions are obtained using separation of variable and Fourier synthesis method for different initial conditions and resulting charge distributions are integrated over pixel areas. In conclusion, the look up table containing pre-calculated values for pixel charge fractions is proposed to speed up numerical calculations.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Local stress within a granular molecular solvent matrix, a mechanism for individual ion hydration

The activity of water is important in many natural systems and directed processes. To better understand water activity, the hydration of individual ions is approximated for a recently developed speciation-based solution model. Here a matrix of values for hydration of complete salts (anion and cation) was used as source data to calculate individual ion hydration values. Some electrolytes were excluded from calculations of individual ion hydration due to the prevalence of ion pairing and resulting liberation of water upon ion pairing. Evaluation of the periodic trends emerging from individual ion hydration values suggests that ionic volume, relative to the volume of molecular water, dictates both modeled hydration requirements (related to vapor-liquid-equilibrium-derived activity) as well as properties historically described by hydrodynamic radius (ion diffusion and solution viscosity). When water is conceptualized as a granular three-dimensional matrix, solutes may function as substitutional defects (dilation or constriction) inducing local compressive or tensile stress. These results have implications on the mechanism of the Hofmeister series and series reversals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Water and salt transport properties of pentiptycene-containing sulfonated polysulfones for desalination membrane applications

A series of pentiptycene-containing disulfonated polysulfone copolymers (PENT-BP) were synthesized via condensation polymerization. Water and salt transport properties (solubility, diffusivity and permeability) were characterized for acid-form membranes (PENT-BP(H)) and compared with triptycene-based sulfonated polysulfones (TRP-BP(H)) and a non-iptycene-containing 4,4'-biphenol-based series (BPS(H)) of polysulfones to investigate the effect of pentiptycene on membrane performance. At comparable water content, the PENT-BP(H) exhibited increased water and salt permeability due to the additional free volume introduced by the pentiptycene units. Enhanced water/salt permeability selectivity of PENT-BP(H) series was also observed due to a significantly higher diffusivity selectivity. At comparable water permeance (P w D ~ 8 X 10 -6 cm 2 /s), the salt rejection of PENT-BP (H) copolymers obtained from dead-end filtration reached 91–93% at 400 psi, higher than that of a corresponding BPS(H) series. This study suggests that incorporation of iptycene moieties into polymer backbone is an effective strategy to enhance desalination membrane performance.

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

On dysprosium utilisation in multi-main-phase Nd–Dy–Fe–B magnets with core–shell microstructures

The development of high-performance Nd–Dy–Fe–B magnets that minimise the consumption of the scarce rare earth (RE) element Dy remains a major global scientific and technological quest. Here, we designed an alloy microstructure comprising of a uniform Dy-lean core–Dy-rich shell in a series of multi-main-phase (MMP) Nd–Dy–Fe–B magnets. The resulting MMP Dy1 and Dy3 magnets with an overall Dy level of 1 and 3 wt.% possessed values of 0.48 and 0.29 T/wt.% of coercivity increment per unit weight percentage of the Dy addition, respectively. Most importantly, the resulting MMP Dy3 magnet exhibited a high coercivity (2.38 T), an excellent thermal stability of the coercivity (|β| = 0.531%/°C), a high squareness factor (> 95%), all with little diminishment in the remanent magnetisation (1.35 T) and maximum energy product (43.6 MGOe). These properties are superior to the currently available sintered Nd–Dy–Fe–B magnets which utilise higher levels of Dy of 5 wt.%. Via magnetic and multi-scale microstructural characterisation experiments and micromagnetic simulations, the formation of the Dy-lean core–Dy-rich shell microstructure is rationalised via solid-state-diffusion and solution reprecipitation during liquid-phase sintering. The Dy-lean core–Dy-rich shell microstructure and the non-ferromagnetic low-Fe RE-rich grain boundary phase led to the synergistic magnetic performance. This is significant in the context of the MMP Nd–Dy–Fe–B magnets being applied to large-scale production. The present work establishes a pathway for the more sustainable utilisation of Dy in permanent magnets via formation of a uniform core–shell microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hypereutectic Al-Ce-X (X=Mn, Cr, V, Mo, W) alloys fabricated by laser powder-bed fusion

Here, we characterize the microstructures and high-temperature mechanical properties of Al-2Ce and ternary Al-2Ce-1X (at.%) alloys fabricated by laser powder-bed fusion (LPBF), where X = Mn, Cr, V, Mo, and W are slow-diffusing transition metals. All ternary alloys show a hypereutectic microstructure in the as-LPBF state, containing an interconnected network of eutectic Al 11 Ce 3 phases (~10 vol.%) and an additional population of submicron, equiaxed Al 20 CeX 2 primary precipitates (~10 vol.%) which are isomorphous among these five alloys. Similar microstructures are present in arc-melted rods and atomized powders but are coarser due to the slower cooling rates in these processes. The hardness of the as-LPBF ternary Al-Ce-X alloys (1300–1400 MPa) is higher than that of the binary Al-Ce alloy (~1100 MPa) due to the higher volume fraction of strengthening phases. Furthermore, during exposure at 400 °C for up to three months, greater hardness retention is achieved in the ternary Al-Ce-X alloys (65–75%) than in the binary Al-Ce alloy (~55%), which is attributed to the extreme coarsening resistance of the Al 20 CeX 2 precipitates imparted by the very slow-diffusing ternary solute. These coarsening-resistant Al 20 CeX 2 precipitates also substantially improve alloy creep resistance, increasing the threshold stress for dislocation creep at 300°C from ~32 MPa for the binary Al-Ce alloy to ~77–100 MPa for the ternary Al-Ce-X alloys, and at 400°C from <10 MPa for the binary Al-Ce alloy to >40 MPa for the ternary Al-Ce-V alloy.

36 MATERIALS SCIENCE↗