Search NASA⌕ Search

SEARCH · Search NASA

Results for “NETHERLANDS”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantifying and Modeling the Impact of Phase State on the Ice Nucleation Abilities of 2-Methyltetrols as a Key Component of Secondary Organic Aerosol Derived from Isoprene Epoxydiols

Organic aerosols (OAs) may serve as ice-nucleating particles (INPs), impacting the formation and properties of cirrus clouds when their phase state and viscosity are in the semisolid to glassy range. However, there is a lack of direct parameterization between aerosol viscosity and their ice nucleation capabilities. In this study, we experimentally measured the ice nucleation rate of 2-methyltetrols (2-MT) aerosols, a key component of isoprene-epoxydiol-derived secondary organic aerosols (IEPOX-SOA), at different viscosities. These results demonstrate that the phase state has a significant impact on the ice nucleation abilities of OA under typical cirrus cloud conditions, with the ice nucleation rate increasing by 2 to 3 orders of magnitude when the phase state changes from liquid to semisolid. An innovative parametric model based on classical nucleation theory was developed to directly quantify the impact of viscosity on the heterogeneous nucleation rate. This model accurately represents our laboratory measurement and can be implemented into climate models due to its simple, equation-based form. Based on data collected from the ACRIDICON-CHUVA field campaign, our model predicts that the INP concentration from IEPOX-SOA can reach the magnitude of 1 to tens per liter in the cirrus cloud region impacted by the Amazon rainforest, consistent with recent field observations and estimations. This novel parameterization framework can also be applied in regional and global climate models to further improve representations of cirrus cloud formation and associated climate impacts.

2-methyltetrol↗
DOE OSTI2026

NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack

Key electronic processes related to molecular excitonic states of finite stacks of indolonaphthyridine molecules are analyzed via the non-orthogonal configuration interaction with fragments (NOCI-F) method. Indolonaphthyridine is an organic chromophore that can undergo several electronic photoexcitation-related intermolecular processes, such as exciton and electron transfer. The structures studied here are noncrystalline arrangements built as either ordered stacks of indolonaphthyridine or stacks extracted from molecular dynamics simulations including thermal disorder. Taking dimers or trimers from either model, we performed CASSCF and NOCI-F calculations to quantify the intermolecular electronic couplings governing singlet fission, excited singlet and triplet diffusion, and hole and electron diffusion processes. Also, comparing the results for the different models, we studied the effect of structural disorder and distortion on these couplings. Finally, we present a newly developed, advanced postanalysis tool. It takes the NOCI-F data as input to carry out a multifragment full Hamiltonian procedure that involves the complete stack, providing physical information not available from the dimer/trimer models, hence giving access to additional insight into the material’s properties.

coupling reactions↗
DOE OSTI2025

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theory (DFT), such as density functional-based tight binding (DFTB) and the extended tight binding (xTB) approach allowing simulations of large systems over extended time scales with reasonable accuracy, while being significantly faster than traditional ab initio methods. In recent years, several new extensions of the DFTB method have been developed and implemented in the DFTB+ program package in order to improve the accuracy and generality of the available simulation results. In this paper, we review those enhancements, show several use case examples and discuss the strengths and limitations of its features.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer

Non-orthogonal configuration interaction with fragment calculations are presented for a number of compounds that show singlet fission properties: (i) four perylene-diimide derivatives, (ii) crystalline pentacene and its (B,N)-substituted variant, and (iii) a regular and a distorted stack of three indolonaphthyridine molecules. The electronic couplings between the singlet excitonic states (S 1 ) and the singlet-coupled double triplet (T 1 T 1 ), the so-called singlet fission coupling, were computed from ensembles with two and three molecules, and except for some small deviations when charge transfer states were included, results are virtually the same. Ensembles of three molecules were used to study the mechanisms of triplet separation, double triplet diffusion, and singlet and triplet exciton diffusion. The calculations show that apart from the standard mechanism for the generation of two uncoupled triplet states (S 1 → T 1 T 1 → T 1 ...T 1 ), there are two other possible pathways: the direct generation from the singlet excitonic state (S 1 → T 1 ...T 1 ) and the process in which the excitonic state evolves in a superposition of T 1 T 1 and T 1 ...T 1 states. Furthermore, the electronic coupling for triplet diffusion is in general much smaller than for singlet diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

mzPeak: Designing a Scalable, Interoperable, and Future-Ready Mass Spectrometry Data Format

Advances in mass spectrometry (MS) instrumentation, such as higher resolution, faster scan speeds, and improved sensitivity, have significantly increased the volume and complexity of data. The growing adoption of imaging and ion mobility further amplifies these challenges across MS-based omics fields, including proteomics, metabolomics, and lipidomics. While these technologies unlock new possibilities, they also present significant challenges in data management, storage, and accessibility. Existing open formats, such as the XML-based community standards mzML and imzML, struggle to meet the demands of modern MS workflows due to their large file sizes, slow data access, and limited metadata support. Vendor-specific formats, while optimized for proprietary instruments, lack interoperability, comprehensive metadata support and long-term archival reliability. This white paper lays the groundwork for mzPeak, a next-generation community data format designed to address these challenges and support high-throughput, multi-dimensional MS workflows. By adopting a hybrid model that combines efficient binary storage for numerical data and both human and machine-readable metadata storage, mzPeak will reduce file sizes, accelerate data access, and offer a scalable, adaptable solution for evolving MS technologies. For researchers, mzPeak will enable enhanced interoperability across platforms, seamless support for complex workflows including ion mobility and MS imaging, and faster data access compared to existing community formats such as mzML. Its design will ensure data is managed in compliance with regulatory standards, essential for applications such as precision medicine and chemical safety, where long-term data integrity and accessibility are critical. For vendors, mzPeak provides a streamlined, open alternative to proprietary formats, reducing the burden of regulatory compliance while aligning with the industry's push for transparency and standardization. By offering a high-performance, interoperable solution, mzPeak positions vendors to meet customer demands for sustainable data management tools which will be able to handle emerging and future data types and workflows. mzPeak aspires to become the cornerstone of MS data management, empowering researchers, vendors, and developers to innovate and collaborate more effectively.

data formats↗
DOE OSTI2026

Competing Effects of Network Architecture and Composition on Polydomain Liquid Crystal Elastomers

Main-chain liquid crystal elastomers (LCEs) are synthesized to investigate the interplay of the composition and network structure on LCE nematic-to-isotropic (N–I) transitions. We focus on networks synthesized from liquid crystalline oligomers reacted with tri- or tetrafunctional nonmesogenic cross-linker molecules. We find that coupling between mesogens and the polymer backbone increases with the degree of cross-linking. However, this enhanced coupling competes with mesogenic dilution arising from the cross-linker molecules to determine the N–I transition temperature (T NI ). When cross-linker molecules are dilute, the degree of cross-linking directly correlates to the change in T NI from the oligomer to LCE (ΔT NI ) through mesogen–backbone coupling. In this regime, ΔT NI ranges from 2.9 to 12.2 °C and 2.9–13.9 °C for tri- and tetrafunctional cross-linkers, respectively. At high cross-linker concentrations, deviations from this linear relationship appear. Further, the fractional mesogen content within an oligomer chain induces molecular weight-dependent mesogenic dilution effects arising from the flexible spacer molecules. Analysis of the N–I transition peak reveals a maximum latent heat per gram of mesogen (ΔH NI,mes ) for this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A General and Modular Approach to Solid-State Integration of Zero-Dimensional Quantum Systems

Here, we present an all-electrical readout mechanism for quasi-0D quantum states (0D-QS), such as point defects, adatoms, and molecules, that is modular and general, providing an approach that is amenable to scaling and integration with other solid-state quantum technologies. Our approach relies on the creation of high-quality tunnel junctions via the mechanical exfoliation and stacking of multilayer graphene (MLG) and hexagonal boron nitride (hBN) to encapsulate the target system in an MLG/hBN/0D-QS/hBN/MLG heterostructure. This structure allows for all-electronic spectroscopy and readout of candidate systems through a combination of coulomb and spin-blockade. As a proof of principle, we demonstrate electronic tunneling spectroscopy of point defects in hBN and the molecular qubit vanadyl phthalocyanine. Our approach demonstrates a new pathway for the incorporation of molecules and atomic defects into solid-state quantum devices and circuits along with a readout scheme that does not rely on highly constrained optical processes for photonic readout.

defects in hexagonal boron nitride↗
DOE OSTI2025

Effect of Networking Density on the Patterning Performance of Molecular Layer Deposited Alucone Electron Beam/EUV Resists

One of the main barriers to continued device scaling in the era of extreme ultraviolet (EUV) lithography is the need for improved photoresist chemistries to address challenges such as poor EUV sensitivity, inadequate etch resistance, and pattern collapse. Metal-organic photoresists are a promising class of materials that can address many of these challenges, and among them, resists deposited via hybrid molecular layer deposition (MLD) have attracted interest for their unique advantages in thickness control, chemical homogeneity, and compatibility with vacuum processing. However, despite many successful demonstrations of patterning, little is known about how the molecular design of hybrid MLD resists affects their lithographic performance. In this work, we study the effect of the network structure, a common feature among all hybrid MLD resists, via a series of aluminum alkoxide ("alucone") negative tone resists with varying networking density. Their patterning mechanism is investigated via electron beam lithography (EBL)─a common proxy for EUV─and compared to their EUV-induced reactions studied via flood exposure and in situ characterization. In conclusion, we show that the resist with the least networking density demonstrates the best sensitivity and resolution, with the ability to resolve dense line/space gratings as small as 14 nm half pitch via EBL.

electron beam lithography↗
DOE OSTI2025

The Noncollinear Path to Two-Dimensional Topological Superconductivity

Two-dimensional magnet-superconductor hybrids (2D-MSH) are promising candidates to realize devices for topology-based quantum technologies and superconducting spintronics. So far, studies have focused on 2D-MSH systems with collinear ferro- or antiferromagnetic layers. Here, we present the discovery of topological superconductivity in a noncollinear MSH system where a magnetic spiral is realized in an Fe monolayer proximity coupled to a superconducting Ta(110) substrate. By combining low-temperature spin-polarized scanning tunneling spectroscopy with an in-depth theoretical study, we can conclude that the system is in a topological nodal-point superconducting phase with low-energy edge modes. Furthermore, we reveal that for this noncollinear spin texture, these edge modes exhibit a magnetization direction-dependent dispersion. This means that a spatial shift of the magnetic spiral could be used to reverse the chirality of an edge mode in future MSH-based devices.

chiral edge modes↗
DOE OSTI2025

Inhomogeneous Magnetic Anisotropy in an Fe 5– x GeTe 2 Nanoflake Observed by Imaging

Few-layer flakes of ferromagnetic Fe 5–x GeTe 2 with x = 0.3 (F5GT) possess a c-axis magnetocrystalline anisotropy that is large enough below ∼200 K to outcompete the easy-plane shape anisotropy, yielding distinctive magnetic microstructures with out-of-plane (OOP) magnetizations. Using photoemission electron microscopy (PEEM) with magnetic contrast from X-ray magnetic circular dichroism (XMCD) to study a thermally demagnetized h-BN-protected nanoflake of F5GT at 110 K, we observe a micron-scale coexistence between domains with OOP magnetizations (∼70% areal fraction) and hitherto unknown domains in which in-plane (IP) magnetization components dominate (∼30% areal fraction). The regions with dominant IP magnetization components do not correlate with small variations of flake thickness (6–10 nm) and instead arise from local changes of magnetocrystalline anisotropy due to a hitherto unidentified chemical inhomogeneity that we suggest to be a higher concentration of Fe vacancies. Our observation of micron-scale inhomogeneity would likely be missed if imaging a single flake orientation and should affect the viability and performance of van der Waals (vdW) spintronic devices with F5GT electrodes.

2D materials↗
DOE OSTI2025

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials↗
DOE OSTI2025

Let’s Get Real: Are Wearable Plant Sensors Ready for Crop Monitoring?

In recent years, the number of publications describing new and exciting developments in wearable plant sensors (WPSs) has skyrocketed. These small, lightweight sensors hold promise to assist precision agriculture and may thus help reduce crop losses, increase resource use efficiency, and automate crop production. However, WPSs are often not adequately tested in environments relevant for crop growth, and the majority of experimental WPS studies reveal a glaring lack of basic knowledge of plant biology. This review aims to bridge the communication gap between WPS developers and the wider plant research community by (1) providing essential physiological and environmental background information for engineers in relation to WPS sensing capabilities, (2) offering a step-by-step guide to conduct sensor tests on plants correctly, and (3) highlighting potential challenges and suggesting WPS applications in the open field, greenhouses, and vertical farming systems. We hope this review facilitates the development of WPSs and guides them to be truly “ready for the world”.

crop monitoring↗
DOE OSTI2025

Dimensional Control in Phase-Pure Coevaporated Quasi-2D Ruddlesden–Popper Structures

Fast, uncontrolled crystallization with several competing pathways makes solution-processing of phase-pure quasi-two-dimensional (quasi-2D) metal halide Ruddlesden–Popper thin films challenging. Typically, solution-processing results in the formation of different structural phases with varying dimensionality ranging from 2D, to quasi-2D, and 3D, introducing bandgap disorder and inhibiting charge transport. In this work, we eliminate interactions between precursor salts and solvents by using controlled thermal coevaporation to grow quasi-2D thin films that show high phase purity and narrow phase distribution. We study the structural landscape using synchrotron-based X-ray scattering and charge-carrier dynamics using ultrafast pump–probe spectroscopy. We then demonstrate a strategy to control the crystallographic phase of the film through phosphonic acid-based surface modification. We use density functional theory to study the interactions between propylphosphonic acid and the organic precursors and find that the interactions of loosely bound phosphonic acid molecules with evaporated precursors, followed by the migration of phosphonic acids through the deposited thin film, dictate the film structure between 2D and quasi-2D phases. These findings introduce new solvent-free methods for the fabrication of phase-pure quasi-2D Ruddlesden–Popper thin films and control phase selectivity across different dimensional (2D and quasi-2D) structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation

The Suzuki-Miyaura cross-coupling reaction is plagued by protodeboronation, an undesirable side reaction with water that consumes the boronic acid derivatives required for the cross-coupling reaction. Meticulous mechanistic studies have previously established protodeboronation to be highly sensitive to the nature of the boronic reagent and reaction conditions. Particularly, the presence of bases, which are essential for the Suzuki-Miyaura coupling, is known to catalyze protodeboronation. However, protodeboronation catalyzed by palladium-phosphine complexes, the benchmark catalyst system for Suzuki-Miyaura cross-coupling, has been understudied compared to its base-catalyzed counterpart. Here, we demonstrate, using automated high-throughput experimentation, comprehensive computational mechanistic analyses and kinetic modeling, that protodeboronation is accelerated by palladium(II) complexes bound to bulky phosphine ligands. While sterically hindered ligands are typically used to facilitate difficult cross-couplings, these ligands can instead paradoxically impede cross-coupling product formation, requiring careful and judicious consideration when choosing ligands for Suzuki-Miyaura cross-couplings.

Ser, Cher Tian [University of Toronto, ON (Canada)↗
DOE OSTI2026

Hierarchical Chiral Self-Assembly of Nanocylinders Composed of Sequence-Defined Mesogenic Dimers

Chiral ensembles can arise through supramolecular curvature that resolves geometric frustrations in the packing of bent, achiral molecular or colloidal building blocks. Here, we leverage orthogonal protection−deprotection click chemistry to create sequence-defined mesogenic heterodimers exhibiting emergent chirality. We compare the hierarchical self-assembly of the synthesized asymmetric, achiral heterodimers, which differ only in the position of a methyl substituent. Both dimers form chiral spherulites composed of nanocylinders. However, the detailed arrangement of nanocylinders depends on the position of the methyl substituent and the crystallization conditions. Despite the chemical similarity, in one dimer, two crystalline forms are optically active. They form conglomerates of dextrorotatory and levorotatory spherulites. The other dimer forms more highly anisotropic spherulites that mask circular birefringence arising from the misorientation of nanocylinders, while mapping of nanocylinder directors reveals a sense at the spherulite surface. We propose that differences in nanocylinder arrangements may arise from changes in nanocylinder curvature and dimensions dictated by the methyl substituent position, inducing chirality. These results demonstrate multiscale hierarchical assembly relevant to dense systems of tubular structures and highlight the role of sequence and molecular design in directing the bottom-up hierarchical self-assembly and chirality of mesogenic systems.

Alkyls↗
DOE OSTI2025

Temperature and Water Levels Collectively Regulate Methane Emissions From Subtropical Freshwater Wetlands

Abstract Wetlands are the largest and most climate‐sensitive natural sources of methane. Accurately estimating wetland methane emissions involves reconciling inversion (“top‐down”) and process‐based (“bottom‐up”) models within the global methane budget. However, estimates from these two model types are inherently interdependent and often reveal substantial discrepancies. To enhance the reliability of both approaches, we need a comprehensive understanding of wetland methane emissions and an independent high‐resolution long‐term flux data set. Here, we employed a data‐driven random forest approach to identify key variables influencing methane emissions from subtropical freshwater wetlands in the Southeastern United States. The model‐estimated monthly mean methane fluxes fit well with measured methane fluxes ( R 2 = 0.67) at four representative FLUXNET‐CH4 wetland sites across the region. Variable importance analysis highlighted the sensitivity of subtropical freshwater wetland methane emissions to variations in both temperature and water levels. High temperatures facilitate methanogenesis by enhancing microbial activities, while elevated water levels maintain anaerobic conditions necessary for methane production. Notably, the response of methane emissions to water level fluctuations is contingent on temperature conditions, and vice versa. Moreover, we constructed the first high‐spatial‐resolution (∼1 km × 1 km) and long‐term (1982–2010) gridded regional wetland methane flux product for the Southeastern United States, estimating annual methane emissions from subtropical freshwater wetlands in the region at 4.93 ± 0.11 Tg CH 4 yr −1 for 1982–2010. This new benchmark product holds promise for validating and parameterizing uncertain wetland methane emission processes in bottom‐up models and provides improved prior information for top‐down models.

He, Keqi [Earth and Climate Sciences Nicholas Scho↗
DOE OSTI2025

Comparison of the Distribution of the In Situ Ring Current Density Based on Magnetic Field Observations From THEMIS, MMS and Cluster

Abstract We review and extend previous work on the ring current density distribution by applying the curlometer technique to multi‐spacecraft magnetic field data on different spatial scales, directly comparing the results of three space missions: Time History of Events and Macroscale Interactions during Substorms (THEMIS), The Magnetospheric Multiscale (MMS) and Cluster, that have so far accrued decades of data on a range of spatial separation scales. We suggest that the statistical results of Cluster data over two decades can illustrate well the overall form of the ring current (in the ring plane), but can underestimate the current density, while THEMIS (partially) and MMS are able to observe the detailed structure of the ring current and indeed show different behavior on some (smaller) spatial scales. These results suggest that, in addition to the local time and radial form, reported previously, the morphology of the ring current may also depend on magnetic latitude, as influenced by the tilt angle between the inner and outer magnetic fields.

Tan, X. [School of Space and Earth Sciences Beihan↗
DOE OSTI2026

Multi‐Species Energy‐Banded Ions in the Ionosphere During the 21 January 2005 Magnetic Storm: Low‐Altitude Edge of the Warm Plasma Cloak

During the 21–22 January 2005 magnetic storm, the FAST satellite observed warm (< few keV) ions in discrete energy bands on the dayside at ∼3,000 km altitude for more than 6.5 hr. We suggest that the ionospheric energy-banded ions represent the low-altitude edge of the warm plasma cloak observed simultaneously by magnetospheric satellites. This is a clear example of the multi-species ion energy bands (10 eV to several keV) observed during strong magnetic storms by the FAST satellite, stretching from the diffuse auroral region to the plasmapause with lifetimes up to 12 hr. The close association of these energy-banded ions with magnetic storms, their broad latitudinal extent, and the presence of multiple ion species in the same energy band, rather than at the same velocity, indicate that this is a distinct phenomenon from other types of energy-banded ions. During the 21–22 January 2005 magnetic storm, the dayside ion energy band structures, centered at 10 eV (H + ), 40 eV (H + and He + ), and 160 eV (H + , He + , and O + ), were consistent with a “time-of-flight and velocity filter” formation process acting on a near-cusp, impulsive outflow of a <200 eV multi-species ion-source population, poleward and in the same hemisphere as FAST. Understanding the sources and dynamics of warm energy-banded ions and their linkage to the warm plasma cloak is important because during superstorms these ions are transported to L values as low as L ∼ 1.2 in the dawn sector, significantly altering the energetics of the mid-latitude ionosphere.

58 GEOSCIENCES↗