Search NASA⌕ Search

SEARCH · Search NASA

Results for “long-range dispersion”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Long-Range Dispersion Governs the Behavior of Near-Critical Fluids: Universal Scaling and Implications for Accurate Molecular Simulation

Computer simulations of near-critical and supercritical fluids often deviate from experimental results, a discrepancy commonly attributed to force-field resolutions and inaccuracies. We demonstrate that these errors primarily stem from using finite cutoff schemes for dispersion interactions, which become effectively long-range as the correlation length grows near the critical point. By employing the smooth particle-mesh Ewald method to account for full long-range dispersion, we show that coarse-grained models can also achieve high quantitative accuracy for n-undecane and propylbenzene. This approach enables the precise determination of density fluctuations and correlation lengths, which exhibit universal critical scaling and depend on the molecular size and shape. Our findings resolve a longstanding debate in molecular simulations of near-critical fluids, establishing that capturing long-wavelength fluctuations is essential for bridging the gap between the microscopic behavior and macroscopic critical phenomena.

Chen, Guang↗
DOE OSTI2025

Datasets for Custom-trained Machine-learning Interatomic Potentials: Nitric Acid Aqueous Solution

This dataset was generated using an iterative active learning strategy with the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials (MLIPs) for aqueous nitric acid. Each active-learning cycle consisted of three stages: (1) training, (2) exploration, and (3) labeling. The initial training set comprised approximately 800 randomly selected configurations from a previous study by Lewis et al. (https://doi.org/10.1021/jp205510q), which investigated nitric acid solutions at 2, 3, 4, and 5 mol/L. For all configurations, single-point calculations of atomic forces and total energies were performed at the quantum density functional theory BLYP-D2 and PBE-D3 levels of theory using the CP2K Quickstep module. Valence electrons were treated explicitly, while core electrons on all atoms were represented by norm-conserving Goedecker–Teter–Hutter (GTH) pseudopotentials. Long-range dispersion interactions were accounted for using Grimme dispersion corrections. Wave functions were expanded in a mixed Gaussian-and-plane-wave scheme using TZV2P-MOLOPT basis sets for all elements and an 800 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent field convergence was accelerated using orbital transformation and Direct Inversion in the Iterative Subspace, with a convergence threshold of 10^{-6}. All single-point calculations were carried out in periodic orthorhombic cells whose dimensions match those of the molecular configurations sampled from earlier trajectories. The CELL_REF keyword in CP2K was used to define a fixed reference cell, ensuring consistency in the reference data used for MLIP training, particularly when cell fluctuations are present in NpT simulations. The resulting high-fidelity energies and forces constitute the ground-truth labels used to train the MLIPs contained in this dataset.

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
DOE OSTI2025

Effective bands and band-like electron transport in amorphous solids

The localization of electrons caused by atomic disorder is a well-known phenomenon. However, under which circumstances electrons remain delocalized and retain band-like characteristics even when the crystal structure is completely absent, as found in certain amorphous solids, is less well understood. Here, in this study, to probe this phenomenon, we develop a fully first-principles description of the electronic structure and charge transport in amorphous materials, which combines a representation of the amorphous state as a composite (ensemble) of local environments and the state-of-the-art many-body electronic structure methods. Using amorphous In 2 O 3 as an example, we demonstrate the accuracy of our approach in reproducing the band-like nature of the conduction electrons as well as their disorder-limited mobility. Our approach reveals the physical origins responsible for the electron delocalization and survival of the band dispersions despite the absence of long-range order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

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

Crystal fields, exchange and dipolar interactions, and noncollinear magnons of erbium oxide

Here, we simulate the properties of magnons in erbium oxide, a noncollinear antiferromagnet, from an effective single-ion Hamiltonian, including exchange and long-range dipolar interactions. We parametrize the crystal-field splitting of Er 2 ⁢O 3 using Steven's operators and obtain the effective symmetry-dependent exchange constants between different erbium ions quenched by the crystal field at different symmetry sites. We apply the Holstein-Primakoff transformation to the noncollinear spin system and employ paraunitary diagonalization for the effective spin Hamiltonian. The addition of the dipolar interaction to the exchange magnon dispersion changes the magnon bands drastically. The long-range nature of the dipolar interaction provides challenges to convergence, however, we find that the averaged and normalized difference in the magnon dispersion is less than an averaged factor of 10 −6 if the dipolar interaction is included out to the 40th nearest neighbor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Colloidal Dispersions of Sterically and Electrostatically Stabilized PbS Quantum Dots: Structure Factors, Second Virial Coefficients, and Film-Forming Properties

Electrostatically stabilized nanocrystals (NCs) and, in particular, quantum dots (QDs) hold promise for forming strongly coupled superlattices due to their compact and electronically conductive surface ligands. However, studies of the colloidal dispersion and interparticle interactions of electrostatically stabilized sub-10 nm NCs have been limited, hindering the optimization of their colloidal stability and self-assembly. In this study, we employed small-angle X-ray scattering (SAXS) experiments to investigate the interparticle interactions and arrangement of PbS QDs with thiostannate ligands (PbS-Sn2S64-) in polar solvents. The study reveals significant deviations from the ideal solution behavior in electrostatically stabilized QD dispersions. Our results demonstrate that PbS-Sn2S64- QDs exhibit long-range interactions within the solvent, in contrast to the short-range steric repulsion characteristic of PbS QDs with oleate ligands (PbS-OA). Introducing highly charged multivalent electrolytes screens electrostatic interactions between charged QDs, reducing the length scale of the repulsive interactions. Furthermore, we calculated the second virial (B2) coefficients from SAXS data, providing insights into how surface chemistry, solvent, and size influence pair potentials. Finally, we explore the influence of long-range interparticle interactions of PbS-Sn2S64- QDs on the morphology of films produced by drying or spin-coating colloidal solutions. The long-range repulsive term of PbS-Sn2S64- QDs promotes the formation of amorphous films, and screening the electrostatic repulsion by the addition of an electrolyte enables the formation of crystalline domains. These findings highlight the critical role of NC-NC interactions in tailoring the properties of functional materials made of colloidal NCs.

SAXS↗
DOE OSTI2026

Network of Modified Portable Optical Particle Spectrometers Instrument Handbook

The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s portable optical particle spectrometer (POPS) network (Figure 1) provides an aerosol size distribution spectrum from 150 nm to 5 μm in 16 logarithmically spaced bins. The data emanating from this network of up to four matching POPS in weatherproof enclosures comprises one-minute averages of the aerosol size and number spectrum and the co-located temperature and relative humidity. The total particle concentration and sample flow rate are also provided. The sample stream is not dried before its measurement. Two size spectra are provided: the default size distribution corresponds to the calibration using polystyrene latex spheres (PSL), while the second size distribution corresponds to the calibration using size-selected dry ammonium sulfate aerosol. The principal scientific application of the data provided by the ARM POPS is to determine the aerosol size distribution across a region in three disparate locations – the size distribution is broadly relevant to studies of pollution and of conditions in the boundary layer. A high particle concentration can be an indicator of unhealthy levels of pollution; the dispersion of particles in the atmosphere is a predictor of long-range visibility; and particles serve as collectors of condensing gases including water vapor, and thus are a factor in the formation and properties of fogs and clouds, and in the initiation of precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Comparative analysis of plasmon modes in layered Lindhard metals and strange metals

The enigmatic strange metal remains one of the central unsolved problems of 21st century science. Understanding this phase of matter requires knowledge of the momentum- and energy-resolved dynamic charge susceptibility 𝜒⁡(𝑞,𝜔), especially at finite momentum. Inelastic electron scattering (EELS), performed in either transmission or reflection geometry, is a powerful probe of 𝜒⁡(𝑞,𝜔). For the prototypical strange metal Bi 2 ⁢Sr 2 ⁢CaCu 2 ⁢O 8+𝑥 , transmission- and reflection EELS, and infrared (IR) spectroscopy agree at 𝑞∼0, all revealing a highly damped plasmon near 1 eV. At larger 𝑞, however, EELS results show unresolved discrepancies. Since IR data are highly reproducible, it is advantageous to use IR data to calculate what the expected EELS response should be at modest 𝑞. Building on prior momentum-resolved reflection geometry M-EELS work [Chen et al., Phys. Rev. B 109, 045108 (2024)], we extend this approach to transmission EELS for finite stacks of metallic layers, comparing a “textbook” Lindhard metal to a strange metal. In the Lindhard case, the low-𝑞 response is dominated by long-lived, standing wave plasmon modes arising from interlayer Coulomb coupling, with in-plane dispersions that resemble the well-known Fetter modes of layered metals. This behavior depends only on the geometry and the long-range nature of the Coulomb interaction and is largely insensitive to layer details. At larger 𝑞, the response reflects the microscopic properties of individual layers. For the strange metal, calculations based on IR data predict a highly damped plasmon with weak dispersion and no distinct surface mode. While our results match IR and M-EELS at low 𝑞, they do not reproduce any published EELS spectra at large 𝑞, highlighting unresolved discrepancies that demand further experimental investigation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

Partition function corrections

The vibration-rotation interaction coupling in diatomic molecules is analyzed and first-order expressions for the energy levels are deduced. Corrections to the partition function to account for this coupling are derived. The effects of long-range intermolecular forces due to induced dipole-induced dipole interactions, dipole-induced dipole interactions, charge-dipole interactions, and charge-charge interactions are considered. London's quantized oscillator model of the induced dipole-induced dipole interaction is developed. The partition function including effects of such dispersion forces is derived and is shown to lead to the virial equation of state. For a model combining the hard sphere and long-range attractive type potentials, this is found to lead to the van der Waals equation of state. The equation of state near the critical point is presented in reduced form (thermodynamic variables expressed in units of critical point values). Finally, approximate corrections to the electronic partition functions are derived to account for perturbations of excited electronic states induced by neighboring neutral particles, heavy ions, and fast electron collisions.

Source record↗
DOE OSTI2025

Accelerating magnonic simulations with the pseudospectral Landau-Lifshitz equation

The pseudospectral Landau-Lifshitz (PS-LL) model can describe atomic-scale magnetic exchange interactions within a continuum framework. This is achieved by employing a convolution kernel that models the nonlocal interaction in a grid-independent manner. Even though the PS-LL was originally introduced to address atomic exchange, any nonlocal kernel can be modeled. In the field of magnonics, the dipole field is fundamental to describe the dispersion relation of magnons, the quasiparticle representation of angular momentum. Because dipole-dipole interactions are long-range, numerical approaches typically rely on convolutions. Here, we demonstrate that the PS-LL model can be used to perform magnonic simulations with a single convolution kernel derived from analytical solutions. We demonstrate a twofold increase in computational speed compared with the full dipole calculation. This approach is valid insofar as the excitations are linear, which is typically the case for magnons. Our results have the potential to accelerate magnonic research, particularly for the inverse design method, where several simulations must be performed to achieve the desired outcome.

Mathematics and computing↗
DOE OSTI2025

Role of effective mass and long-range interactions in the band-gap renormalization of photoexcited semiconductors

Understanding how to control changes in the electronic structure and related dynamical renormalizations by external driving fields is the key for understanding ultrafast spectroscopy and applications in electronics. Here, we focus on the band gap's modulation by external electric fields and uncover the effect of band dispersion on the gap renormalization. We employ the Green's function formalism using the real-time Dyson expansion to account for dynamical correlations induced by photodoping. The many-body formalism captures the dynamics of systems with long-range interactions, carrier mobility, and variable electron and hole effective mass. We also demonstrate that mean-field simulations based on the Hartree-Fock Hamiltonian, which lacks dynamical correlations, yields a qualitatively incorrect picture of band-gap renormalization. We find the trend that increasing effective mass, thus decreasing mobility, leads to as much as a 6% enhancement in band-gap renormalization. Further, the renormalization is strongly dependent on the degree of photodoping. As the screening induced by free electrons and holes effectively reduces any long-range and interband interactions for highly excited systems, we show that there is a specific turnover point with a minimal band gap. Here, we further demonstrate that the optical gap renormalization follows the same trend though its magnitude is altered by the Moss-Burstein effect.

Approximation methods for many-body systems↗
DOE OSTI2024

Emergent biaxiality in chiral hybrid liquid crystals

Biaxial nematic liquid crystals are fascinating systems sometimes referred to as the Higgs boson of soft matter because of experimental observation challenges. Here we describe unexpected states of matter that feature biaxial orientational order of colloidal supercritical fluids and gases formed by sparse rodlike particles. Colloidal rods with perpendicular surface boundary conditions exhibit a strong biaxial symmetry breaking when doped into conventional chiral nematic fluids. Minimization of free energy prompts these particles to orient perpendicular to the local molecular director and the helical axis, thereby imparting biaxiality on the hybrid molecular-colloidal system. The ensuing phase diagram features colloidal gas and liquid and supercritical colloidal fluid states with long-range biaxial orientational symmetry, as supported by analytical and numerical modeling at all hierarchical levels of ordering. Unlike for nonchiral hybrid systems, dispersions in chiral nematic hosts display biaxial orientational order at vanishing colloid volume fractions, promising both technological and fundamental research utility.

Colloids↗
DOE OSTI2025

Spin-dependent dark matter scattering in quasi-two-dimensional magnets

We study the prospects of detecting dark matter coupled to the spin of the electron, such that it may scatter and excite magnons—collective excitations of electronic spins. We show that materials exhibiting long-range magnetic order where the spins are coupled only along a plane may act as directional dark matter detectors. These quasi-two-dimensional materials possess anisotropic dispersion relations and structure functions which induce a sidereal modulation in the excitation rate. We calculate the expected signal rate for some candidate (anti)ferromagnets, demonstrating a possible route to the direct detection of spin-dependent dark matter in the keV to MeV mass range.

Dark matter direct detection↗
DOE OSTI2025

Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures

Stacking atomically thin transition metal dichalcogenides (TMDs) into heterostructures enables exploration of exotic quantum phases, particularly through twist-angle-controlled moiré superlattices. These structures exhibit novel electronic and optical behaviors driven by atomic-scale structural reconstruction. However, studying such systems with DFT is computationally demanding due to their large unit cells and van der Waals (vdW) interactions between layers. To address this, we develop a transferable neural network potential (NNP) that includes long-range vdW corrections up to 12Å with minimal overhead. Trained on vdW-corrected DFT data for Mo- and W-based TMDs with S, Se, and Te, the NNP accurately models monolayers, bilayers, heterostructures, and their interaction with h-BN substrates. It reproduces equilibrium structures, energy landscapes, phonon dispersions, and matches experimental atomic reconstructions in twisted WS2 and MoS2/WSe2 systems. We demonstrate that our NNP achieves DFT-level accuracy and high computational efficiency, enabling large-scale simulations of TMD-based moiré superlattices both with and without substrates.

materials for energy and catalysis↗
DOE OSTI2025

Tunable magnons of an antiferromagnetic Mott insulator via interfacial metal-insulator transitions

Antiferromagnetic insulators present a promising alternative to ferromagnets due to their ultrafast spin dynamics essential for low-energy terahertz spintronic device applications. Magnons, i.e., quantized spin waves capable of transmitting information through excitations, serve as a key functional element in this paradigm. However, identifying external mechanisms to effectively tune magnon properties has remained a major challenge. Here we demonstrate that interfacial metal-insulator transitions offer an effective method for controlling the magnons of Sr 2 IrO 4 , a strongly spin-orbit coupled antiferromagnetic Mott insulator. Resonant inelastic x-ray scattering experiments reveal a significant softening of zone-boundary magnon energies in Sr 2 IrO 4 films epitaxially interfaced with metallic 4 d transition-metal oxides. Therefore, the magnon dispersion of Sr 2 IrO 4 can be tuned by metal-insulator transitions of the 4 d transition-metal oxides. We tentatively attribute this non-trivial behavior to a long-range phenomenon mediated by magnon-acoustic phonon interactions. Our experimental findings introduce a strategy for controlling magnons and underscore the need for further theoretical studies to better understand the underlying microscopic interactions between magnons and phonons.

magnetic properties and materials↗
DOE OSTI2025

African dust transported to Barbados in the wintertime lacks indicators of chemical aging

The chemical processing (“aging”) of mineral dust is thought to increase dust light-scattering efficiency, cloud droplet activation, and nutrient solubility. However, the extent of African dust aging during long-range transport to the western Atlantic is poorly understood. Here, we explore African dust aging in wintertime samples collected from Barbados when dust is transported at lower altitudes. Ion chromatography (IC) analysis indicates that the mass concentrations of bulk nitrate, sulfate, and oxalate increase, relative to background conditions, when African dust reaches Barbados after transatlantic transport, indicating dust aging. However, aerosol mixing-state analysis from computer-controlled scanning electron microscopy with energy dispersive X-ray spectroscopy (CCSEM/EDX) indicates that approximately 67 % of dust particles are internally mixed with sea salt, while only about 26 % of dust particles contain no internally mixed components. SEM/EDX elemental mapping and time-of-flight secondary ion mass spectrometry (TOF-SIMS) reveals that within internally mixed dust and sea salt particles, only sea salt components contain signs of aging as indicated by the loss of chloride and acquisition of nitrate and/or sulfate. Our results suggest that chemical aging may only modestly increase the solubility of nutrients in African dust during long-range transport. Because most dust that we measured was internally mixed with sea salt, chemical aging is not necessarily required to increase the hygroscopicity of dust, at least in the lower boundary layer. Further, our findings have implications for understanding the release of halogens from sea salts, which may be enhanced in internally mixed dust and sea salt particles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Absence of Long-Range Magnetic Ordering in a Trirutile High-Entropy Oxide (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ

Functionalities of solid-state materials are usually considered to be dependent on their crystal structures. The limited structural types observed in the emerging high-entropy oxides put constraints on the exploration of their physical properties and potential applications. Herein, we synthesized the first high-entropy oxide in a trirutile structure, (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ , and investigated its magnetism. The phase purity and high-entropy nature were confirmed by powder Xray diffraction and energy-dispersive spectroscopy, respectively. X-ray photoelectron spectroscopy indicated divalent Mn, Co, Ni, and Cu along with trivalent Fe. Magnetic property measurements showed antiferromagnetic coupling and potential short-range magnetic ordering below ~4 K. The temperature-dependent heat capacity data measured under zero and high magnetic fields confirmed the lack of long-range magnetic ordering and a possible low-temperature phonon excitation. The discovery of the first trirutile high-entropy oxide opens a new pathway for studying the relationship between the highly disordered atomic arrangement and magnetic interaction. Furthermore, it provides a new direction for exploring the functionalities of highentropy oxides.

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

Exfoliation of Cu-Containing Poly(triazine imide): From Three-Dimensional to Two-Dimensional Particle Morphology

Controlling the morphological parameters of extended covalent organic frameworks remains challenging and represents an important yet often elusive metric of consideration. Typically, carbon nitride materials possess local ordering but remain largely amorphous in terms of their long-range order and orientation. This study probes the synthesis of a crystalline carbon nitride, poly(triazine imide) lithium bromide which possesses an atomically-precise extended structure, and demonstrates its exfoliation into a two-dimensional hexagonal sheet-like morphology. Furthermore, a previously unreported carbon nitride material, poly(triazine imide) copper bromide, or PTI-CuBr, was developed through an additional flux-assisted cation-exchange process and is shown to retain its internal Cu cations during solvothermal exfoliation. Characterization by dynamic light scattering and high-angle annular dark-field scanning electron microscopy reveals the morphological changes and captures the high aspect ratio of the thin carbon nitride sheets with <10 nm thickness while maintaining hundreds of nm in width. Additional characterization by energy-dispersive spectroscopy and X-ray photoelectron spectroscopy confirms that the Cu:Br:N molar ratio was maintained within the extended layers throughout the exfoliation process. This top-down synthesis approach differs from typical methods that isolate thin sheets for subsequent metal−cation coordination and illustrates the importance of maintaining oxygen-free conditions to minimize copper clustering. Thus, this new approach is demonstrated to provide a consistent and more homogeneous occupancy of the PTI pore spaces throughout the carbon nitride framework.

Exfoliation↗