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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Temperature Dependent Early-Stage Oxidation Dynamics of Cu(100) Film with Faceted Holes

Fundamental understanding of surface oxidation dynamics is critical for rational corrosion protection and advanced manufacturing of nanostructured oxides. In situ environmental TEM (ETEM) provides high spatial (nano- to atomic- scale) and temporal (< 0.1 s) resolution to investigate the early-stage oxidation/corrosion dynamics of metals and alloys. Thin samples with facets are widely used to enable cross-sectional observation of the oxidation dynamics in ETEM. However, how different facet orientations oxidize under the same conditions, and how these facets change the oxidation process, has not been investigated before. Here, using in situ ETEM, we systematically compare the oxidation dynamics of Cu(001) thin films, with faceted holes exposing {100} and {110} facets at temperatures ranging from 250–600 °C under 0.03 Pa O 2 . Oxidation preference is observed to change, from Cu(110) facets at lower temperatures to Cu(100) facets at ~ 500 °C. Oxide growth mechanisms change from outward growth on Cu 2 O surfaces at low temperatures, to inward growth on Cu-Cu 2 O interfaces at high temperatures. At high temperatures (500–600 °C), a rod-like Cu 2 O morphology is observed, with side facets of ~ {024} and top facets of {100} on Cu(100). This differs from the square-shaped Cu 2 O exposing {110} facets formed on Cu(001) surfaces. Rod-like oxides exhibit directional growth along their lengths with linear growth rates, regardless of rod length and width. This suggests that O from Cu(001) surfaces, rather than Cu(100) facets, serves as an O source for oxide growth. These results show a direct comparison of oxidation at different orientations with temperature, underscoring the temperature dependence of oxidation preference. Our results also suggest future in situ ETEM experiments viewing oxidation corrosion cross-sectionally should be cautious when oxide size is comparable with sample thickness, as the oxidizing mechanism may change due to sample thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Multi-Region SEIR Model Incorporating Inter-County Mobility and Time-Dependent Transmission Dynamics: Application to COVID-19 Disease Outbreak Data in North Carolina.

Classical infectious disease compartmental models typically do not incorporate spatial heterogeneity or mobility. We develop a multi-region susceptible-exposed-infected-recovered (SEIR) model in which disease dynamics are coupled via inter-region mobility and the transmission rate is both region and time dependent. We calibrate the model using rolling averages of daily COVID-19 data in all 100 North Carolina counties. Mobility parameters are prescribed using daily inter-county commuter data. The number of transmission rate parameters is substantially reduced by hypothesizing that the dynamics correlate with county-level population density. Parameter estimation is carried out using several objective functions with error terms at different scales. An additive combination of least squares error at the county-level and the state-level, along with a quadratic transmission rate polynomial, yields the lowest overall error at both spatial scales. The calibrated model is used to simulate regional effects of perturbing disease transmission rates in adjacent counties and to illustrate effects of the state’s mobility infrastructure on disease dynamics and spread for a new disease outbreak.

COVID-19 modeling↗
DOE OSTI2025

Time-Dependent 600 °C Post-Weld Heat Treatment Response of Laser-Wire-Directed Energy Deposited Austenitic Stainless Steel Claddings on Carbon Steel

Austenitic stainless steel overlay claddings are often used to protect nuclear reactor pressure vessels from corrosion. Arc welding processes are traditionally employed, which require a high heat input to bond the dissimilar metals, creating a large heat-affected zone and high residual stress that demands a lengthy stress-relieving post-weld heat treatment, up to 48 hours. High energy beam (e.g., laser, electron beam) directed energy deposition-based overlay cladding processes show promise for fabricating claddings with superior performance compared to arc welded ones because of their localized heat input; however, their necessity and time of post-weld heat treatment are currently unclear. In this research, we investigate the time dependence of a 600 C stress-relieving post-weld heat treatment of austenitic stainless steel clad on low carbon steel by laser-wire-directed energy deposition, comparing the microstructure and mechanical properties of the as-fabricated condition to 2-, 10-, and 48-hour heat treatment times. Diffusion simulations and microscopy show a gradual carburization of the stainless steel cladding and decarburization of the heat-affected zone/base metal. Nanoindentation testing shows up to a 1.8–2.69 embrittlement in the cladding and a 0.33 to 0.69 softening in the heat-affected zone after the 48-hour post-weld heat treatment. Tensile testing of the cladding composites reveals that increasing post-weld heat treatment time raises clad cracking susceptibility due to intergranular carbide formation and shows that laser-wire-directed energy deposition claddings may not require post-weld heat treatment.

Coating↗
DOE OSTI2024

Leveraging Extremal Dependence to Better Characterize the 2021 Pacific Northwest Heatwave

Abstract In late June, 2021, a devastating heatwave affected the US Pacific Northwest and western Canada, breaking numerous all-time temperature records by large margins and directly causing hundreds of fatalities. The observed 2021 daily maximum temperature across much of the U.S. Pacific Northwest exceeded upper bound estimates obtained from single-station temperature records even after accounting for anthropogenic climate change, meaning that the event could not have been predicted under standard univariate extreme value analysis assumptions. In this work, we utilize a flexible spatial extremes model that considers all stations across the Pacific Northwest domain and accounts for the fact that many stations simultaneously experience extreme temperatures. Our analysis incorporates the effects of anthropogenic forcing and natural climate variability in order to better characterize time-varying changes in the distribution of daily temperature extremes. We show that greenhouse gas forcing, drought conditions and large-scale atmospheric modes of variability all have significant impact on summertime maximum temperatures in this region. Our model represents a significant improvement over corresponding single-station analysis, and our posterior medians of the upper bounds are able to anticipate more than 96% of the observed 2021 high station temperatures after properly accounting for extremal dependence. Supplementary materials accompanying this paper appear online.

Zhang, Likun (ORCID:0000000154584556)↗
DOE OSTI2025

Structure-dependent mechanisms for plastic degradation in the marine environment

The visible and invisible accumulation of waste plastic in our oceans is a consequence of rapidly increasing inputs and very slow degradation rates. In general, this combination of effects results in long residence times. Nevertheless, the abiological degradation rate of a specific synthetic plastic varies widely, depending on its structural characteristics at the molecular, mesoscopic, and macroscopic levels. This chapter summarizes factors that determine these rates of degradation, and describes their principal mechanisms, for several of the major types of waste plastic found in the oceans. Mechanical forces cause cracking and flaking that break macroplastics into microplastics and even smaller fragments with increasing surface-to-volume ratios. Chemical degradation rates increase with surface area, influenced by intrinsic variations in crystallinity and the presence of additives, as well as extrinsic factors such as temperature, pH, and UV light intensity. Since polyolefin-based plastics are less dense than seawater and lack hydrolysable bonds in their polymer backbones, they accumulate close to the surface of the ocean where photo-oxidation is the principal cause of C–C bond cleavage in the polymer backbone. In contrast, polyesters and polyamides are denser than seawater and they sink, experiencing less exposure to solar irradiation. However, they can also degrade by slow hydrolysis of the C–O or C–N bonds intrinsic to the polymer structures.

Maciulis, Nicholas A.↗
DOE OSTI2024

Temperature-dependent mechanical properties and crystal plasticity parameters for additively manufactured Haynes-214 alloy: Experiments and numerical modeling

Our experimental mechanical testing data demonstrated that the additively manufactured (AM) laser powder bed fusion (L-PBF) Haynes-214 alloy exhibits non-linear mechanical properties as the temperature rises from ambient to 870 °C. Crystal plasticity (CP) simulations provide an effective approach to gaining deeper insights into microstructure-property linkages under thermomechanical loading. This method can reduce the need for costly high-temperature mechanical testing while accounting for the effects of crystallographic texture and grain morphology on the mechanical behavior of AM materials. However, calibrating a CP model is time-consuming because individual simulations are computationally expensive and hundreds (or more) of iterations over parameter sets may be required. To address this issue, we have designed a machine learning-differential evolution (ML-DE) CP framework that can accurately interpolate the tensile properties of AM L-PBF Haynes-214 alloy across a wide temperature range from ambient to 870 °C, with minimal reliance on experimental data. The framework uses electron backscatter diffraction (EBSD) measurements to generate statistically equivalent microstructural volume elements to serve as inputs to the CP modeling framework. Stress–strain curves were generated from 1000 CP simulations, which serve as the training data set for the three ML regression algorithms explored: linear, extra-trees, and multi-layer perceptron. These three regression models were independently evaluated to compare their efficiency and identify the most suitable algorithm for the given problem. Results revealed that the extra-trees ML regressor outperforms the other models in both qualitative and quantitative aspects with an R 2 of 0.98. Subsequently, the differential evolution optimization approach is employed to calibrate the ML-based CP material parameters with experimental results obtained at various temperatures. Finally, temperature-dependent CP material parameters are formulated. The effectiveness and efficiency of the designed framework are validated through comparison with experimental results, demonstrating a high degree of agreement. These calibrated parametric constitutive equations enable further use of the CP model to study the deformation behavior of this alloy under a wide range of thermo-mechanical loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding the Origin of Negative Temperature Dependence and Activity of N-Coordinated Cobalt Sites During Ethylene Dimerization

The on-demand production of short-chain linear alpha olefins (LAOs; C4-C8) via C2H4 dimerization and oligomerization is industrially attractive, prompting extensive research on designing active, selective, and stable catalysts for industrial use. Cobalt supported on ammoniated carbon (Co(NH3)x/C) catalysts have shown remarkable activity and selectivity in this process. However, critical aspects such as the active phase, active site structure, the role of the catalyst support, cobalt loading effects, and the inverse correlation of the reaction rate with temperature remain inadequately understood. This study systematically explores these factors using a combination of steady-state differential catalytic tests, in situ molecular characterization including diffuse reflectance UV-Vis (DR-UV-Vis), Infrared, and Raman spectroscopies, and ex situ X-ray diffraction (XRD) and high annular aberration-corrected dark field transmission electron microscopy (HAADF-STEM). Various supports (SiO2, Al2O3, NH4-ZSM-5, g-C3N4, and C) and cobalt loadings (1.0-3.0 Co nm-2) were studied to determine the optimal catalyst composition and identify the active phase and sites. Carbon-supported catalysts uniquely produce C4-8 LAOs during C2H4 dimerization, with site-time-yield remaining constant (~10-3 s-1) for 1.0-4.0 Co nm-2 at prolonged reaction times (24-48?h time-on-stream). At higher loadings of 6.0 Co nm-2, the formation of crystalline CoO and Co3O4 phases reduces catalytic activity and LAO selectivity. Our findings show that active catalysts lack crystalline cobalt oxides and instead feature dispersed Co2+ sites, tetra-coordinated to a mix of N/NH3 and O/H2O ligands, which catalyze C2H4 dimerization via the Cossee-Arlman mechanism, exhibiting 1st order dependence on C2H4 concentration. The observed inverse rate-temperature correlation is attributed to compensation effects (i.e., presence of Cremer-Constable relationship) linked to changes in adsorption enthalpic and entropic factors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Electric-vehicle battery second-life and recycling pathways: How economics depend on chemistry, processing, and application

We assess the economics of repurposing and recycling electric vehicle (EV) batteries by estimating the maximum acquisition price repurposers and recyclers could pay for used EV packs across cathode chemistries, first-life conditions, second-life applications, and recycling processes. We develop a novel open-source process-based cost model of a UL-1974-certified repurposing facility and leverage battery degradation models to estimate the maximum acquisition price repurposers could pay for used EV batteries while producing second-life battery energy storage systems with life-adjusted costs equivalent to new systems. We compare these maximum price estimates to maximum prices for recyclers based on cost and revenue estimates from the EverBatt model. We find that repurposing is more economical than recycling for lithium iron phosphate (LFP) batteries, due to their relatively long life and low value materials; recycling is generally more economical than repurposing for lithium nickel cobalt aluminum oxide (NCA) batteries, due to their shorter life and higher value materials; and the economics for lithium nickel manganese cobalt oxide (NMC) batteries depend more heavily on first life retirement conditions and second life application intensity. These results suggest an overall strategy: reuse LFP, recycle NCA, and sort NMC into recycling or repurposing pathways based on state of health and second-life application.

25 ENERGY STORAGE↗
DOE OSTI2025

Reduced soil diazotroph diversity decreases nitrogen fixation rates, but depends on land management

Soil diazotrophs convert atmospheric nitrogen into plant-available ammonium through free-living nitrogen fixation (FLNF). This sustainable nitrogen source can reduce our dependence on synthetic fertilizer inputs in conventional agricultural systems. However, we know little about the effect of diazotroph diversity on FLNF, especially given that FLNF is intermediate within the broad-narrow functional spectrum. Here, we determined how management-mediated shifts in diazotroph diversity would impact their ecosystem function (FLNF) by quantifying diazotroph diversity across a long-term management gradient during and after the growing season. In addition to field observations, we leveraged the same management gradient to manipulate diversity in soil microcosms via chloroform fumigation exposure. In the field, diazotroph diversity was significantly higher after the growing season, and the biologically-based annual cropping system harbored the highest diazotroph diversity. However, perennial cropping systems maintained the highest FLNF despite lower diazotroph diversity, and both soil moisture and temperature were stronger predictors of FLNF. Based on these results, integrating diverse perennial crops into agricultural landscape could result in greater N from FLNF, particularly at the end of the growing season. When we reduced biodiversity in a manipulation experiment, the diversity-FLNF association was stronger than in the field experiment, suggesting that FLNF communities are not as functionally redundant as taxonomically ‘broad’ ecosystem functions. Here, the strength of diversity-FLNF correlation varied by previous land management. Diazotroph diversity better predicted FLNF in annual and forest soil microcosms, and microbial biomass carbon better predicted FLNF in perennial soil microcosms. Taken together, our results show that while diazotroph diversity influences FLNF, especially under extreme environmental disturbances, abiotic factors like soil moisture and temperature are stronger constraints on FLNF in the field.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Orientation-dependent structural properties during growth and growth mechanism of CoO films

The orientation-dependent local structural properties of CoO films on sapphire substrates during growth were investigated through linearly-polarized extended X-ray absorption fine structure (EXAFS) measurements. Specifically, CoO(1 1 1) and (100) crystals with a rock-salt structure (Fm3m) were epitaxially grown on alpha-Al2O3(0001) and (1012) substrates, respectively, at 700 degrees C using a radio-frequency sputtering system. The local structural properties of CoO films in the in-plane and out-of-plane orientations were quantitatively determined using linearly-polarized EXAFS at the Co K-edge during growth. The EXAFS analysis revealed that during the initial stages of growth, the local structural properties exhibit significant differences compared to thick films, with short atomic distances and large (small) Debye-Waller factors observed in the out-of-plane (in-plane) orientations. The local structural strain mostly diminished when approximately 20 CoO layers accumulated on the substrate. Density functional theory (DFT) calculations further supported these findings by confirming that cobalt atoms initially form stable bonds with the sapphire surface, leading to the simultaneous growth of oxygen and cobalt layers in a coordinated manner through layer-by-layer growth.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Longitudinal Multi-omics Reveal Phase-Dependent Viral Adaptive Strategies and Functional Potential During Formation of Algal-bacterial Granular Sludge

Virus-host interactions within microbial aggregates critically influence microbiome function and stability, yet how physicochemical stresses shape the interactive dynamics remains largely unexplored. Here, we investigated virus–host dynamics during the transition of algal-bacterial granular sludge (ABGS) from activated sludge under continuous hydraulic shear using integrated metagenomics and metatranscriptomics. Hydraulic stress initially reduced host a-diversity, which coincided with a marked increase in viral lysogenicity. During this host diversity bottleneck, viral microdiversity increased, and genes related to virion structure and DNA packaging were under positive selection (pN/pS >1). As host diversity recovered, viral microdiversity declined, while viral anti-defense systems (ADS) significantly increased in abundance. Lagged correlation analysis revealed a significant positive correlation between viral ADS and host defense systems (DS), suggesting an evolutionary arms race. Furthermore, active lysogenic infections were accompanied by enrichment of DS and auxiliary viral genes (AVGs) involved in genetic information processing and amino acid metabolism, potentially enhancing host fitness. Overall, our study unveils a phase-dependent co-evolutionary interplay between viruses and hosts during ABGS formation, providing insights into the development and maintenance of microbial structural and functional resilience in engineered ecosystems.

Qi, Huiyuan↗
DOE OSTI2025

SynopFrame: Multiscale time-dependent visual abstraction framework for analyzing DNA nanotechnology simulations

We present an open-source framework, SynopFrame, that allows DNA nanotechnology (DNA-nano) experts to analyze and understand molecular dynamics simulation trajectories of their designs. We use a multiscale multi-dimensional abstraction space, connect the representations to a projected conformational space plot of the structure’s temporal sequence, and thus enable experts to analyze the dynamics of their structural designs and, specifically, failure cases of the assembly. In addition, our time-dependent abstraction representation allows the biologists, for the first time in a smooth and structurally clear way, to identify and observe temporal transitions of a DNA-nano design from one configuration to another, and to highlight important periods of the simulation for further analysis. We realize SynopFrame as a dashboard of the different synchronized 3D spatial and 2D schematic visual representations, with a color overlay to show essential properties such as the status of hydrogen bonds. The linking of the spatial, schematic, and abstract views ensures that users can effectively analyze the high-frequency motion. We also categorize the status of the hydrogen bonds into a new format to allow us to color-encode it and overlay it on the representations. To demonstrate the utility of SynopFrame, we describe example usage scenarios and report user feedback.

Abstraction space↗
DOE OSTI2024

O 2 -Dependence of reactions of 1,2-dimethoxyethanyl and 1,2-dimethoxyethanylperoxy isomers

Reaction mechanisms of Ṙ and ROȮ radicals derived from low-temperature oxidation of 1,2-dimethoxyethane (CH 3 O(CH 2 ) 2 OCH 3 ) were investigated using speciation from multiplexed photoionization mass spectrometry (MPIMS) measurements via Cl-initiated oxidation, in conjunction with electronic structure calculations. The experiments were conducted at 5 bar, from 450 K – 650 K, and O 2 concentrations from 1 · 10 14 cm –3 – 6 · 10 18 cm –3 to probe the effects on competing reaction channels of 1,2-dimethoxyethanyl (Ṙ) and 1,2-dimethoxyethanylperoxy (ROȮ) isomers. Several species were detected with photoionization spectral fitting – ethene, formaldehyde, methyl vinyl ether, and 2-methoxyacetaldehyde – and, as determined by electronic structure calculations, may form via unimolecular decomposition of 1,2-dimethoxyethanyl or 1,2-dimethoxyethanylperoxy. O 2 -dependent yield ratios show that the formation pathways for all species undergo a competition between O 2 -addition and unimolecular decomposition. Here, adiabatic ionization energies were also calculated and utilized along with exact mass determinations to infer contributions for other species derived exclusively from first- and second-O 2 -addition, including 1,2-dimethoxyethene, cyclic ethers, and dicarbonyls.

1,2-dimethoxyethane↗
DOE OSTI2025

Coupled THM modeling of bentonite heating and hydration in tank tests with a new temperature-dependent water retention model

This study presents a coupled thermo-hydro-mechanical (THM) model for simulating the heating and hydration behavior of bentonite, a buffer material in deep geological repositories (DGRs). The model incorporates a new temperature-dependent soil water retention curve which captures the thermal-induced shift in water retention behavior. It also distinguishes between liquid and gas permeability, modeling intrinsic gas permeability as a function of accessible porosity to improve vapor transport and desaturation predictions. The model was validated against two large-scale tank tests, demonstrating good agreement with measured temperature, relative humidity, and water inflow data. It revealed a complex porosity evolution driven by thermal expansion, vapor movement, vapor condensation, and hydration-induced swelling during heating and hydration processes. The simulation results also suggest that the permeability of the hydration layer plays a critical role in controlling water intake. Clogging of this layer can significantly reduce the volume of water inflow during the hydration phase. Furthermore, while the model effectively captures key THM behavior, further development of the mechanical constitutive law is required to account for possible thermo-elasto-plastic volume changes and microstructural effects. Overall, the model provides a robust tool for evaluating the evolution of bentonite-based barrier material in DGRs.

Guo, Guanlong [Lawrence Berkeley National Laborato↗
DOE OSTI2024

Multi deep learning-based stochastic microstructure reconstruction and high-fidelity micromechanics simulation of time-dependent ceramic matrix composite response

A multi deep learning-based framework is developed for efficient, automated microstructure reconstruction and generation of stochastic representative volume elements (SRVEs) with periodic boundary conditions (PBCs) for accurate modeling of ceramic matrix composite (CMC) response. The methodology comprises a convolutional neural network coupled with regression layers to act as a vanilla regression network for semantic segmentation of the microstructure, allowing accurate characterization of the phases and their distributions at the microscale. Scanning electron microscope and confocal microscope are used to obtain C/SiNC and SiC/SiNC CMCs micrographs for vanilla regression testing. Microstructure variability in terms of fiber volume fraction and porosity are quantified through the output regression layer, ensuring accurate representation of material variability in SRVE construction. Generative adversarial network (GAN) and its variants are designed to produce high-fidelity SRVE, spanning CMCs microstructure variability space. A circular padding algorithm is developed to generate SRVEs with PBCs during training of GANs. The accuracy of the generated SRVEs is established through micromechanics simulations, where an efficient formulation of the high-fidelity generalized methods of cells (HFGMC) approach is used to compute the effective mechanical properties. Furthermore, an iterative algorithm is implemented in the HFGMC solver to simulate time-dependent deformation of SiC/SiNC subjected to creep loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Insight Into the High-Potential Branch of the Alternate Nad+-Dependent NADPH:Ferredoxin Oxidoreductase II (NfnII) from Pyrococcus Furiosus. Evidence for the Gating Step in Electron Bifurcation

We have investigated the rapid-reaction kinetics of the NAD+-dependent NADPH:ferredoxin oxidoreductase II (NfnII) from Pyrococcus furiosus, permitting a comparison with recent work done with the paralog NfnI from the same organism. The half-potentials of the electron-bifurcating L-FAD are highly crossed in both NfnI, meaning the potential for the quinone/semiquinone couple is significantly lower than that for the semiquinone/hydroquinone couple so that the semiquinone oxidation state is thermodynamically unstable. The same appears to be the case with NfnII on the basis of its similar behavior in transient absorption spectroscopy experiments and the absence of any evidence for FAD*- accumulation in the course of reductive titrations (which would be manifested as a transient increase in absorbance at ~380 nm)1. Reductive titrations with both the one-electron donor sodium dithionite and the obligate two-electron donor NADPH demonstrate that, in contrast to NfnI, little FADH* accumulates in the high-potential pathway of NfnII in the course of reduction, as reflected in the absence of a transient increase in absorbance in the 500-600 nm region. This indicates that the half-potentials of the S-FAD are crossed in NfnII by a minimum of 120 mV. Rapid-reaction experiments mixing oxidized NfnII with NADPH also show no evidence of S-FADH* accumulation. Furthermore, the enzyme is only partially reduced at the end of the reaction with NADPH, indicating that there is little electron transfer into the high-potential pathway of NfnII. When the reaction is carried out in the presence of the one-electron carrier ferredoxin, only approximately one equivalent of ferredoxin becomes reduced, in contrast to the maximum of three equivalents seen with NfnI. This is consistent with only a single electron bifurcation event taking place under these conditions with NfnII, with only a single high-potential electron passing into the [2Fe-2S] cluster of the high-potential pathway of NfnII but not progressing further to the S-FAD. This accounts for the observation that NfnII has greatly reduced bifurcating activity compared to NfnI. The lack of electron transfer into the S-FAD of NfnII due to its crossed half-potentials prevents successive bifurcation activity and indicates that electron transfer within the high-potential branch gates bifurcation activity in NfnI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Quantitative SANS and multi-model analysis of spacer-dependent micellization of urea-based gemini surfactants

The micellization behavior of urea-based cationic gemini surfactants was investigated using small-angle neutron scattering (SANS) with multi-model form factor analysis. A homologous series of surfactants with urea group included in the hydrophobic tail and polymethylene spacers consisting of two to ten methylene units was analyzed using three form factor models: a core–shell ellipsoid and two variants of homogeneous ellipsoids. The results from all models show a consistent trend of the micelle structures, confirming that the spacer length critically influences micellar geometry, aggregation number, and hydration. The surfactant with four CH 2 groups in the spacer formed the largest micelles with the highest aggregation number, while longer spacers led to progressively smaller, more compact aggregates. The shell hydration—quantified as the volume fraction of heavy water within the hydrophilic region—decreased systematically with increasing spacer length due to enhanced hydrophobicity of the headgroup-spacer region. Intermicellar interactions, modeled as screened Coulomb interaction using the rescaled mean spherical approximation (RMSA), revealed the strongest electrostatic repulsion for the case of four methylene groups in the spacer, corresponding to the highest micellar charge and largest interparticle spacing. The observed spacer-dependent trends were robust across all modeling approaches, demonstrating that the spacer length serves as a key structural determinant of self-assembly in this type of urea-based gemini systems. These findings provide insight into the design of gemini surfactants with tailored aggregation behavior for applications in drug delivery, nanostructure templating, and solubilization technologies.

Core–shell ellipsoid model↗
DOE OSTI2024

A fully implicit, asymptotic-preserving, semi-Lagrangian algorithm for the time dependent anisotropic heat transport equation

In this paper, we extend the operator-split asymptotic-preserving, semi-Lagrangian algorithm for time dependent anisotropic heat transport equation proposed in Chacón et al. (2014) [18] to use a fully implicit time integration with backward differentiation formulas. The proposed implicit method can deal with arbitrary heat-transport anisotropy ratios $\mathcal{X}$∥ /$ \mathcal{X}$⟂ $\ggg$ 1 (with $\mathcal{X}$∥, $ \mathcal{X}$⟂ the parallel and perpendicular heat diffusivities, respectively) in complicated magnetic field topologies in an accurate and efficient manner. Further, the implicit algorithm is second-order accurate temporally and demonstrates an accurate treatment at boundary layers (e.g., island separatrices), which was not ensured by the operator-split implementation. The condition number of the resulting algebraic system is independent of the anisotropy ratio, and is inverted with preconditioned GMRES. We propose a simple preconditioner that renders the finite-dimensional linear operator compact, resulting in mesh-independent convergence rates for topologically simple magnetic fields, and convergence rates scaling as ~ (NΔt) 1/4 (with N the total mesh size and Δt the timestep) in topologically complex magnetic-field configurations. We demonstrate the accuracy and performance of the approach with test problems of varying complexity, including an analytically tractable boundary-layer problem in a straight magnetic field, and a topologically complex magnetic field featuring magnetic islands with extreme anisotropy ratios $\mathcal{X}$∥ /$ \mathcal{X}$⟂ = 10 10 ) .

97 MATHEMATICS AND COMPUTING↗