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At least 685 records · Page 38

The Fermi function and the neutron's lifetime

The traditional Fermi function ansatz for nuclear beta decay describes enhanced perturbative effects in the limit of large nuclear charge Z and/or small electron velocity β. We define and compute the quantum field theory object that replaces this ansatz for neutron beta decay, where neither of these limits hold. We present a new factorization formula that applies in the limit of small electron mass, analyze the components of this formula through two loop order, and resum perturbative corrections that are enhanced by large logarithms. We apply our results to the neutron lifetime, supplying the first two-loop input to the long-distance corrections. Our result can be summarized as τ n x |V ud | 2 [1 + 3λ 2 ] [1 + Δ R ] = $\frac{5263.284(17) s}{1 + 27.04(7) x 10^{-3}}$ with |V ud | the up-down quark mixing parameter, τ n the neutron's lifetime, λ the ratio of axial to vector charge, and Δ R the short-distance matching correction. We find a shift in the long-distance radiative corrections compared to previous work, and discuss implications for extractions of |V ud | and tests of the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Measurement of the p–$Σ^+$ correlation function in pp collisions at $\sqrt{s}$ = 13 TeV

In this letter, the first measurement of the femtoscopic correlation of protons and $Σ^+$ hyperons is presented and used to study the p–$Σ^+$ interaction. The measurement is performed with the ALICE detector in high-multiplicity triggered pp collisions at $\sqrt{s}$ = 13 TeV. The $Σ^+$ hyperons are reconstructed using a missing-mass approach in the decay channel to p + π 0 with π 0 → $γγ$, while both $Σ^+$ and protons are identified using a machine learning approach. These techniques result in a high reconstruction efficiency and purity, which allows the measurement of the p–$Σ^+$ correlation function for the first time. Thanks to the high significance achieved in the p–$Σ^+$ correlation signal, it is possible to discriminate between the predictions of different models of the N–$Σ$ interaction and to accomplish a first determination of the p–$Σ^+$ scattering parameters.

Femtoscopy↗

Characterization of nuclear breakup as a function of hard-scattering kinematics using dijets measured by ATLAS in p+Pb collisions

This Letter analyzes the sensitivity of event geometry estimators to the initial-state kinematics of hard scattering in proton–lead collisions. This analysis uses dijets as a proxy for the parton–parton scattering configuration, correlating it with event geometry estimators, namely the energy deposited in the Zero-Degree Calorimeter and the transverse energy recorded in the Forward Calorimeter in the Pb-going direction. The analysis uses data recorded by the ATLAS detector at the Large Hadron Collider with a nucleon–nucleon center-of-mass energy of 8.16 TeV, corresponding to an integrated luminosity of 56 nb − 1 . The jets are measured within the pseudorapidity interval −2.8 < η < 4.5, where positive η values correspond to the direction of the proton beam. Results are presented as a function of the Bjorken-x of the parton originating from the proton, xp . Both event geometry estimators are found to be dependent on xp , with the energy deposited in the Zero-Degree Calorimeter about six times less sensitive to xp compared with the transverse energy deposited in the Forward Calorimeter.

Aad, G↗

Functional group activation and coupling agent migration induced by plasma treatment in adhesive for enhanced toughness of metal-composite joints

Commercial adhesive paste was additionally activated using low-power oxygen plasma with different plasma exposure durations to investigate its interfacial bonding contribution in adhesively-bonded Aural-5/CFRP-PA6 double cantilever beam (DCB) joints with plasma-treated adherends. The plasma-treated adhesive showed enhanced functional peak intensities in Fourier transfer infrared spectroscopy (FTIR) as plasma exposure time was increased, and some degree of oxidation was also detected via X-ray photoelectron spectroscopy (XPS). A small molecule, dicyandiamde (coupling agent) in adhesive was migrated to adhesive layer, where double concentration of coupling agent was detected after 10 minutes of plasma treatment. As a result, characterization of the adhesive/CFRP-PA6 interface after DCB fracture showed additional chemical bonds formed through amine-initiated epoxy ring opening polymerization, as well as amide bonds and ester bonds. In conclusion, these additional bonds at the adhesive/CFRP-PA6 interfaces led to significantly increased failure extensions and fracture energies of the joints as the plasma exposure time on the adhesive increased, compared to the joints with plasma-treated adherends but non-plasma-treated adhesive as commonly seen in the literature.

36 MATERIALS SCIENCE↗

Variations in GARS powder microstructure as a function of powder chemistry and particle size

The properties of metal produced through powder metallurgy depends on the feedstock used. Powders produced via gas atomization reaction synthesis (GARS) are used to produce oxide dispersion strengthened alloys. The desired powder size range can vary for each consolidation technique. However, powder microstructure also can vary with powder particle size, which in turn can impact the microstructure and properties of the consolidated parts. In this study, GARS powders are characterized via inductively coupled plasma mass spectroscopy, inert gas fusion, and high-resolution x-ray diffraction to determine variations in elemental and phase compositions. Transmission electron microscopy was used to understand microstructure variations as a function of chemistry and size. Across the three batches tested intermetallic content was 0.73–1.35 wt% in the 0-20 μm powder batch and increased to 2.46–3.80 wt% in the coarse 45-106 μm batch. Across all batches, volume percent of surface oxidation decreased with powder diameter, with volume percents within the range of 0.75–1.2 % across 10 μm powder particles, and below 0.4 % across coarse powder particles approximately 100 μm in diameter. These observations were supported by inert gas fusion measurements. However, the oxide layer was thicker in coarse powder particles due to a slower cooling rate. Increasing oxygen content in atomization gas to 2000 ppm and adding yttrium increased both the surface oxidation content and yttrium intermetallic content. Lastly, intermetallic phases within the powder coarsened with powder size. Intermetallic morphology changed from fine spherical intermetallic and columnar dendritic growth to a cellular structure with finer spherical intermetallic, to coarse irregular intermetallic and intermetallic along grain boundaries as a result of slower cooling rate and solidification rate in coarse powder particles. Furthermore, the addition of zirconium does not appear to significantly change intermetallic morphology, but the composition changed from a Y-Fe rich intermetallic to a Y-Zr-Fe intermetallic.

42 ENGINEERING↗

Operational optimization for multi-functional charging station with electric and hydrogen-powered vehicles

The rapid adoption of electric vehicles (EVs) and hydrogen fuel cell vehicles (HFCVs), combined with global efforts to reduce carbon emissions, has accelerated the development of EV charging and hydrogen refueling stations. In response to this demand, this paper introduces the concept of Multi-Functional Charging Station (MFCS) that integrates power generation, EV charging, battery swapping, and hydrogen refueling. A comprehensive operational model is developed for the MFCS that couples electricity and hydrogen conversion and storage technologies to enhance infrastructure utilization and improve overall system efficiency. The model also considers multiple revenue streams, including participation in energy and ancillary markets. To validate the effectiveness of the proposed model and evaluate its performance, a series of numerical experiments are conducted with different charger numbers, different electricity purchase limits, and different charger allocations. Numerical results demonstrate that shared charger configurations can lead to 8.11 % improvement in operational profit by improving resource utilization and reducing the number of depleted batteries at the end of operations compared to allocated charger setups. By varying the number of chargers, sensitivity analysis identifies diminishing marginal returns beyond about 45 chargers, suggesting it as an optimal sizing point under current settings. The integration of electricity and hydrogen conversion is also explored under scenarios with limited external electricity purchases. In conclusion, these findings indicate that optimizing charger allocation and energy management can significantly enhance station productivity and profitability, ultimately supporting the broader adoption of electrified and hydrogen-based transportation solutions.

Charging station↗

Community structure and function during periods of high performance and system upset in a full-scale mixed microalgal wastewater resource recovery facility

Microalgae have the potential to exceed current nutrient recovery limits from wastewater, enabling water resource recovery facilities (WRRFs) to achieve increasingly stringent effluent permits. The use of photobioreactors (PBRs) and the separation of hydraulic retention and solids residence time (HRT/SRT) further enables increased biomass in a reduced physical footprint while allowing operational parameters (e.g., SRT) to select for desired functional communities. However, as algal technology transitions to full-scale, there is a need to understand the effect of operational and environmental parameters on complex microbial dynamics among mixotrophic microalgae, bacterial groups, and pests (i.e., grazers and pathogens) and to implement robust process controls for stable long-term performance. Here, we examine a full-scale, intensive WRRF utilizing mixed microalgae for tertiary treatment in the US (EcoRecover, Clearas Water Recovery Inc.) during a nine-month monitoring campaign. We investigated the temporal variations in microbial community structure (18S and 16S rRNA genes), which revealed that stable system performance of the EcoRecover system was marked by a low-diversity microalgal community (D INVSIMPSON = 2.01) dominated by Scenedesmus sp. (MRA = 55 %-80 %) that achieved strict nutrient removal (effluent TP < 0.04 mg·L -1 ) and steady biomass concentration (TSS monthly avg . = 400–700 mg·L −1 ). Operational variables including pH, alkalinity, and influent ammonium (NH 4 + ), correlated positively (p < 0.05, method = Spearman) with algal community during stable performance. Further, the use of these parameters as operational controls along with N/P loading and SRT allowed for system recovery following upset events. Importantly, the presence or absence of bacterial nitrification did not directly impact algal system performance and overall nutrient recovery, but partial nitrification (potentially resulting from NO 2 − accumulation) inhibited algal growth and should be considered during long-term operation. The microalgal communities were also adversely affected by zooplankton grazers (ciliates, rotifers) and fungal parasites (Aphelidium), particularly during periods of upset when algal cultures were experiencing culture turnover or stress conditions (e.g., nitrogen limitation, elevated temperature). Altogether, the active management of system operation in order to maintain healthy algal cultures and high biomass productivity can result in significant periods (>4 months) of stable system performance that achieve robust nutrient recovery, even in winter months in northern latitudes (WI, USA).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Advanced Functional Materials ZnO@ZIF-8 Heterostructures for Neuromorphic Synaptic Devices

Metal-Organic Frameworks have shown great promise for memristive synaptic devices because of their adaptable electrical properties and inherent porosity, which help in efficient ion transport and storage of functional molecules. However, the limited conductivity and sensitivity to moisture associated with most MOF materials hinder their use in electronic applications. In this study, MOFs derived from metabolites have been synthesized, using ZnO as a self-sacrificial metallic source to grow Zeolitic Imidazolate Framework-8 (ZIF-8), forming ZnO@ZIF-8 heteronanostructures for neuromorphic applications. These hybrids ZnO@ZIF-8 act as promising candidates for advanced electronic applications. Through systematic investigations, including a comparison of ZnO@ZIF-8 bilayer devices with ZnO single-layer counterparts, a significant discovery emerged. The bilayer synaptic devices outperformed their single layer counterparts in electrical characteristics, as evidenced by Current-Voltage curve analysis and Long-Term Potentiation/Long Term Depression (LTP/LTD) measurements. Additionally, the ZnO layer thickness (10, 30, 50 nm) has been emphasized and the effects of annealing at 300°C in a vacuum were carefully studied for Neuromorphic Synaptic Devices. Remarkably, the 10 nm ZnO layer exhibited the lowest set voltage and a consistent On/Off ratio. This work marks a significant advancement in understanding bilayer synaptic devices, highlighting the crucial role of ZIF-8 in shaping the future of neuromorphic systems

Kolleboyina, Jayaramulu↗

Absorption Correction for Reliable Pair Distribution Functions from Low Energy X-ray Sources

This paper explores the development and testing of a simple absorption correction model for processing powder X-ray diffraction data from Debye−Scherrer geometry laboratory X-ray experiments. This may be used as a preprocessing step before using PDFGETX3 to obtain reliable pair distribution functions (PDFs). Various experimental and theoretical methods for estimating μR were explored, and the most appropriate μR values for correction were identified for different capillary diameters and X-ray beam sizes. We identify operational ranges of μR where a reasonable signal-to-noise ratio is possible after correction. A user-friendly software package, DIFFPY.LABPDFPROC, is presented that can help estimate μR and perform absorption corrections with a rapid calculation for efficient processing.

Absorption↗

Function, Structure, and Regulation of Nitrogen Fixation-like Metalloproteins for Nitrogen, Energy, Carbon, and Sulfur Metabolism

Nitrogenases (N 2 ases) and nitrogen fixation-like (NFL) systems play distinct roles in nitrogen, carbon, sulfur, and energy metabolism based on their fundamental differences in structure and metallocofactor identity. As new NFL systems have recently been identified and characterized, striking parallels and differences compared to N 2 ase structure, catalysis, and regulation have emerged. NFL systems use metallocofactors that span from simple [4Fe-4S] clusters to complex clusters akin to FeMo-co, previously only thought to occur in N 2 ase. This review describes the present state of knowledge on the function, structure, catalytic mechanisms, and regulation of NFL systems that perform distinct biological roles across all three domains of life. Recent advancements in N 2 ase spectroscopic techniques for probing metallocofactor structure and electronic states guide current and future work on how each NFL system catalyzes its specific biological reaction(s). Key knowledge gaps and needed areas of research for uncovering the specific metallocofactors and structural motifs that are at the heart of NFL system reaction specificity, along with how these systems are regulated, are discussed.

Bacteria↗

Coprecipitation of Fe/Cr Hydroxides at Organic–Water Interfaces: Functional Group Richness and (De)protonation Control Amounts and Compositions of Coprecipitates

Iron/chromium hydroxide coprecipitation controls the fate and transport of toxic chromium (Cr) in many natural and engineered systems. Organic coatings on soil and engineered surfaces are ubiquitous; however, mechanistic controls of these organic coatings over Fe/Cr hydroxide coprecipitation are poorly understood. Here, Fe/Cr hydroxide coprecipitation was conducted on model organic coatings of humic acid (HA), sodium alginate (SA), and bovine serum albumin (BSA). The organics bonded with SiO 2 through ligand exchange with carboxyl (-COOH), and the adsorbed amounts and pK(a) values of -COOH controlled surface charges of coatings. The adsorbed organic films also had different complexation capacities with Fe/Cr ions and Fe/Cr hydroxide particles, resulting in significant differences in both the amount (on HA > SA(-COOH) >> BSA(-NH 2 )) and composition (Cr/Fe molar ratio: on BSA(-NH2) >> HA > SA(-COOH)) of heterogeneous precipitates. Negatively charged -COOH attracted more Fe ions and oligomers of hydrolyzed Fe/Cr species and subsequently promoted heterogeneous precipitation of Fe/Cr hydroxide nanoparticles. Organic coatings containing -NH 2 were positively charged at acidic pH because of the high pK(a) value of the functional group, limiting cation adsorption and formation of coprecipitates. Meanwhile, the higher local pH near the -NH 2 coatings promoted the formation of Cr(OH) 3 . Finally, this study advances fundamental understanding of heterogeneous Fe/Cr hydroxide coprecipitation on organics, which is essential for successful Cr remediation and removal in both natural and engineered settings, as well as the synthesis of Cr-doped iron (oxy)hydroxides for material applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Improving Conversion of Captured CO 2 on Mixed-Oxide Dual-Function Materials by Low-Concentration Metal Promotion

Reactive carbon capture (RCC) is a promising nascent approach to harness the untapped resource of waste CO 2 to produce fuels and platform chemicals. However, process economics relies on the design of dual-function materials (DFMs) that exhibit maximal conversion of captured CO 2 and high selectivity toward valuable carbon products (e.g., CO). Herein, we report the use of low-concentration (ca. 0.5 wt %) metal promotors (Pt and Au) to improve the conversion of captured CO 2 on a Zn-Al mixed-oxide DFM by >30%, while also more than doubling per-cycle CO yield due to enhanced retention of captured CO 2 and H 2 activation. In situ DRIFTS of bound CO 2 on the DFMs showed distinctions in surface carbonate formation for the Pt- and Au-modified materials that were correlated with product evolution during the reactive desorption step of RCC. Particularly, Pt afforded superior H 2 activation but formed irreversibly-bound bicarbonates, compromising overall productivity, while the Na/Au/ZA DFM predominantly adsorbed CO 2 on Na sites, resulting in polydentate carbonates that are retained until higher temperatures before conversion to CO. In conclusion, these results indicate that adding a low concentration of oxidation-resistant noble metals, especially Au, is an effective strategy for improving key performance metrics of Zn-Al mixed-oxide DFMs to further advance the development of scalable RCC technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

EPR and 31 P ENDOR Characterization of Pseudo-Jahn–Teller Dynamics and N 2 Activation in Functional Nitrogenase Models, P 3 E M(N 2 ) (M = Fe, Co; E = Si, B, C)

Here, the nominally trigonal, pseudo-Jahn-Teller (PJT)-active, S = ½ N 2 -bound transition-metal complexes, P 3 E M(N 2 ), M = Fe, Co, with three in-plane phosphine-ligands and axial donors, E = Si, B, C, include functional nitrogenase models that catalyze reduction of N 2 to NH 3 . We applied EPR, 31 P ENDOR spectroscopy and DFT computations to characterize the PJT-induced distortions of four selected P 3 E M(N 2 ), revealing how the metal-ion and axial ligand E together tune both PJT dynamics and N 2 activation for reduction. Comparisons reveal an unrecognized correlation between PJT distortion, M-E bond elasticity, and N 2 activation, providing guidelines for designing bioinspired N 2 -reduction catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings, as well as the inherently multiconfigurational character of excited states. As such, one needs a multistate method that incorporates state interaction in order to accurately model the potential energy surface at all nuclear coordinates. The recently developed linearized pair-density functional theory (L-PDFT) is a multistate extension of multiconfiguration PDFT, and it has been shown to be a cost-effective post-MCSCF method (as compared to more traditional and expensive multireference many-body perturbation methods or multireference configuration interaction methods) that can accurately model potential energy surfaces in regions of strong nuclear–electronic coupling in addition to accurately predicting Franck–Condon vertical excitations. Here, in this paper, we report the derivation of analytic gradients for L-PDFT and their implementation in the PySCF-forge software, and we illustrate the utility of these gradients for predicting ground- and excited-state equilibrium geometries and adiabatic excitation energies for formaldehyde, s-trans-butadiene, phenol, and cytosine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations

Here we extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response time-dependent generalized Kohn-Sham DFT (LR-GKS-TDDFT) for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well as frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

Here, we present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift. The scalability and efficiency of RMG on massively parallel architectures allow for simulations of complex systems, such as plasmonic nanoparticles with thousands of atoms. Future extensions, including nuclear and spin dynamics, will broaden the applicability of this RT-TDDFT implementation, providing a powerful toolset for studies of photoactive materials, nanoscale devices, and other systems where real-time electronic dynamics is essential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗