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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Suppression of the vacuum space-charge effect in fs-photoemission by a retarding electrostatic front lens

The performance of time-resolved photoemission experiments at fs-pulsed photon sources is ultimately limited by the e–e Coulomb interaction, downgrading energy and momentum resolution. Here, we present an approach to effectively suppress space-charge artifacts in momentum microscopes and photoemission microscopes. A retarding electrostatic field generated by a special objective lens repels slow electrons, retaining the k-image of the fast photoelectrons. The suppression of space-charge effects scales with the ratio of the photoelectron velocities of fast and slow electrons. Fields in the range from -20 to 01100 V/mm for E kin = 100 eV to 4 keV direct secondaries and pump-induced slow electrons back to the sample surface. Ray tracing simulations reveal that this happens within the first 40 to 3 μm above the sample surface for E kin = 100 eV to 4 keV. An optimized front-lens design allows switching between the conventional accelerating and the new retarding mode. Time-resolved experiments at E kin = 107 eV using fs extreme ultraviolet probe pulses from the free-electron laser FLASH reveal that the width of the Fermi edge increases by just 30 meV at an incident pump fluence of 22 mJ/cm2 (retarding field -21 V/mm). For an accelerating field of +2 kV/mm and a pump fluence of only 5 mJ/cm 2 , it increases by 0.5 eV (pump wavelength 1030 nm). At the given conditions, the suppression mode permits increasing the slow-electron yield by three to four orders of magnitude. The feasibility of the method at high energies is demonstrated without a pump beam at E kin = 3830 eV using hard x rays from the storage ring PETRA III. The approach opens up a previously inaccessible regime of pump fluences for photoemission experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Quantifying the Relevance of Long-Range Forces for Crystal Nucleation in Water

Understanding nucleation from aqueous solutions is of fundamental importance in a multitude of fields, ranging from materials science to biophysics. The complex solvent-mediated interactions in aqueous solutions hamper the development of a simple physical picture, elucidating the roles of different interactions in nucleation processes. In this study, we make use of three complementary techniques to disentangle the role played by short- and long-range interactions in solvent-mediated nucleation. Specifically, the first approach we utilize is the local molecular field (LMF) theory to renormalize long-range Coulomb electrostatics. Second, we use well-tempered metadynamics to speed up rare events governed by short-range interactions. Third, the deep learning-based State Predictive Information Bottleneck approach is employed in analyzing the reaction coordinate of the nucleation processes obtained from the LMF treatment coupled with well-tempered metadynamics. We find that the two-step nucleation mechanism can largely be captured by the short-range interactions, while the long-range interactions further contribute to the stability of the primary crystal state under ambient conditions. Furthermore, by analyzing the reaction coordinate obtained from the combined LMF-metadynamics treatment, we discern the fluctuations on different time scales, highlighting the need for long-range interactions when accounting for metastability.

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

Learning intermolecular forces at liquid–vapor interfaces

By adopting a perspective informed by contemporary liquid-state theory, we consider how to train an artificial neural network potential to describe inhomogeneous, disordered systems. Here, we find that neural network potentials based on local representations of atomic environments are capable of describing some properties of liquid-vapor interfaces but typically fail for properties that depend on unbalanced long-ranged interactions that build up in the presence of broken translation symmetry. These same interactions cancel in the translationally invariant bulk, allowing local neural network potentials to describe bulk properties correctly. By incorporating explicit models of the slowly varying long-ranged interactions and training neural networks only on the short-ranged components, we can arrive at potentials that robustly recover interfacial properties. We find that local neural network models can sometimes approximate a local molecular field potential to correct for the truncated interactions, but this behavior is variable and hard to learn. Generally, we find that models with explicit electrostatics are easier to train and have higher accuracy. We demonstrate this perspective in a simple model of an asymmetric dipolar fluid, where the exact long-ranged interaction is known, and in an ab initio water model, where it is approximated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Simulation and non-linear stage of the electrostatic waves observed during the AMPTE lithium release in the solar wind

During the AMPTE lithium releases in the solar wind intense electrostatic waves with frequencies between a few tens of Hz to several kHz were observed outside the diamagnetic cavity. The results of linear Vlasov theory have suggested that these waves may be generated through two types of instabilities. One is the ion-ion instability associated with the relative drift between the lithium ions and the solar wind protons, and the other is the ion-acoustic instability due to the relative drift between the electrons and the ions. In order to look at the non-linear behavior of the wave-particle interactions, and discern the effect of waves on the particles, full particle electrostatic simulations have been performed, and the results are presented here. It is shown that the ion-ion instability whose phase velocity is oblique to the solar wind velocity can cause considerable anisotropic 'heating' of both the lithium ions and the solar wind protons.

Omidi, N.↗
NASA NTRS1996

Lack of Evidence for Prenucleation Aggregate Formation in Lysozyme Crystal Growth Solutions

There have been numerous claims of large concentrations of prenucleation aggregates in supersaturated as well as undersaturated lysozyme solutions at high salt concentrations. The presence of these aggregates was derived from measurements of the light or neutron scattering intensity, ultracentrifugation and dialysis behavior, as well as over-simplified crystal growth kinetics considerations. In all these interpretations it has been assumed that lysozyme solutions are either ideal or that protein interactions are independent of salt concentration. Contrary to these presumptions, our static and dynamic light scattering experiments provide evidence that lysozyme forms highly non-ideal, strongly interacting solutions. At low salt concentrations, the scattering intensities fall well below the values expected for an ideal, monomeric solution at the same protein concentration, while diffusivities increase with increasing protein concentration. Upon increase in salt concentration, these trends are eventually reversed. This enhancement in scattering intensity and decrease in diffusivity was widely interpreted as sign of aggregate formation. Yet, a quantitative interpretation of the scattering behavior over the whole salt concentration range can only be given in terms of a transition from net repulsion to net attraction between lysozyme monomers. Increased salt screening of the electrostatic repulsion among the protein macro-ions, together with attractive protein interactions, such as van der Waals, hydrophobic and hydration forces, provide an unambiguous mechanism for the observed transition and a more physical interpretation of the various observations.

Muschol, Martin↗
DOE OSTI2025

All-Atom Modeling and Simulation of Biopolymer Interface: Dual Role of Antifouling Polymer Brushes

Antifouling polymer brushes are well-known for their exceptional resistance to unwanted protein adsorption. While experimental studies have extensively characterized protein–polymer brush interactions, computational investigations remain limited, largely due to the challenges in accurately modeling and integrating these complex, multicomponent systems without resorting to oversimplification. To address this challenge, this study presents one of the most comprehensive and realistic model systems to date, comprising the substrate, grafted polymers, and proteins. Our work interprets the interactions between polymer brush and protein based on realistic modeling without simplification. In particular, this study utilizes molecular modeling and simulation of polycationic and polyzwitterionic brushes─poly(dimethylaminoethyl methacrylate) (PDMAEMA), poly(2-(N-oxide-N,N-dimethylamino)ethyl methacrylate) (PNOMA), and poly(2-(N-3-sulfopropyl-N,N-dimethylammonium)ethyl methacrylate) (PSBMA)─grafted onto α-quartz substrates via polymerization initiator linkers. The brush models were developed to closely replicate experimentally synthesized samples and to provide detailed insights into structural and dynamical changes at the molecular level during protein adsorption. Using steered molecular dynamics simulations, we show that the PSBMA brush, due to its high local density, exhibits the greatest resistance to protein insertion. Cα root-mean-square deviation and interaction pattern analyses further reveal that the PSBMA brush also induces the most significant destabilization of lysozyme, while the PDMAEMA brush enhances protein stability through ion-mediated interactions. The PNOMA brush, while requiring the lowest force for protein adsorption, induces greater protein destabilization than the PDMAEMA brush, primarily due to electrostatic repulsion caused by a short carbon spacer length. Hydration analysis reveals that both the PSBMA brush and the lysozyme interacting with it exhibit the most rapid dehydration, attributed to the brush’s high local chain density, which results in the greatest lysozyme destabilization and the highest adsorption force. These findings highlight the dual role of antifouling polymer brushes: resisting protein adsorption and modulating protein structural dynamics. In conclusion, this study provides valuable insights for the rational design of next-generation antifouling materials and offers a framework for realistic model development in complex multicomponent systems.

Adsorption↗
DOE OSTI2020

First-principles modeling of chemistry in mixed solvents: Where to go from here?

Mixed solvents (i.e., binary or higher order mixtures of ionic or nonionic liquids) play crucial roles in chemical syntheses, separations, and electrochemical devices because they can be tuned for specific reactions and applications. Apart from fully explicit solvation treatments that can be difficult to parameterize or computationally expensive, there is currently no well-established first-principles regimen for reliably modeling atomic-scale chemistry in mixed solvent environments. We offer our perspective on how this process could be achieved in the near future as mixed solvent systems become more explored using theoretical and computational chemistry. We first outline what makes mixed solvent systems far more complex compared to single-component solvents. An overview of current and promising techniques for modeling mixed solvent environments is provided. We focus on so-called hybrid solvation treatments such as the conductor-like screening model for real solvents and the reference interaction site model, which are far less computationally demanding than explicit simulations. We also propose that cluster-continuum approaches rooted in physically rigorous quasi-chemical theory provide a robust, yet practical, route for studying chemical processes in mixed solvents.

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 OSTI2021

Polarizable Water Potential Derived from a Model Electron Density

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Nanocrystals in Molten Salts and Ionic Liquids: Experimental Observation of Ionic Correlations Extending beyond the Debye Length

The nature of the interface between the solute and the solvent in a colloidal solution has attracted attention for a long time. For example, the surface of colloidal nanocrystals (NCs) is specially created to impart colloidal stability in a variety of polar and nonpolar solvents. This work focuses on a special type of colloids where the solvent is a molten inorganic salt or organic ionic liquid. The stability of such colloids is difficult to rationalize because solvents with high density of mobile charges efficiently screen the electrostatic double-layer repulsion, and purely ionic molten salts represent an extreme case where the Debye length is only similar to 1 angstrom. We introduce a detailed investigation of NC dispersions in molten salts and ionic liquids using small-angle X-ray scattering (SAXS), atomic pair distribution function (PDF) analysis and molecular dynamics (MD) simulations. Our SAXS analysis confirms that a wide variety of NCs (Pt, CdSe/CdS, InP, InAs, ZrO 2 ) can be uniformly dispersed in molten salts like AlCl 3 /NaCl/KCl (AlCl 3 /AlCl 4 - ) and NaSCN/KSCN and in ionic liquids like 1-butyl-3-methylimidazolium halides (BMIM + X - , where X = Cl, Br, I). By using a combination of PDF analysis and molecular modeling, we demonstrate that the NC surface induces a solvent restructuring with electrostatic correlations extending an order of magnitude beyond the Debye screening length. These strong oscillatory ion-ion correlations, which are not accounted by the traditional mechanisms of steric and electrostatic stabilization of colloids, offer additional insight into solvent-solute interactions and enable apparently "impossible" colloidal stabilization in highly ionized media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electrically controlled two-dimensional electron-hole fluids

We study the electronic properties of dual-gated electron-hole bilayers in which the two layers are separated by a perfectly opaque tunnel barrier. Combining an electrostatic and thermodynamic analysis with mean-field theory estimates of interacting system chemical potentials, we explain the dependence of the electron and hole densities on the two gate voltages. Because chemical potential jumps occur for both electrons and holes at neutrality, there is a finite area in gate voltage parameter space over which electron and hole densities are equal. In that regime the electron-hole pair density depends only on the sum of the two gate voltages. As a result, we are able to explain a recent experimental study of electrically controlled bilayers by allowing for interlayer tunneling and using a nonequilibrium steady-state transport picture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Coulomb Interaction-Driven Entanglement of Electrons on Helium

The generation and evolution of entanglement in many-body systems is an active area of research that spans multiple fields, from quantum information science to the simulation of quantum many-body systems encountered in condensed matter, subatomic physics, and quantum chemistry. Motivated by recent experiments exploring quantum information processing systems with electrons trapped above the surface of cryogenic noble gas substrates, we theoretically investigate the generation of entanglement between two electrons via their unscreened Coulomb interaction. The model system consists of two electrons confined in separate electrostatic traps that establish microwave-frequency quantized states of their motion. We compute the motional energy spectra of the electrons, as well as their entanglement, by diagonalizing the model Hamiltonian with respect to a single-particle Hartree product basis. We also compare our results with the predictions of an effective Hamiltonian. The computational procedure outlined here can be employed for device design and guidance of experimental implementations. In particular, the theoretical tools developed here can be used for fine-tuning and optimization of control parameters in future experiments with electrons trapped above the surface of superfluid helium or solid neon. Published by the American Physical Society 2024

Physics↗
NASA NTRS1971

Origin of hot ions observed in a modified Penning discharge

Ions with a Maxwellian energy distriubtion and kinetic temperatures ranging from below 100 eV to several keV are observed in a steady state modified Penning discharge. Observations in the plasma, with capacitive probes at several azimuthal locations, are consistent with the existence of two distinct spokes rotating with different velocities in the sheath between the plasma and the anode ring. The faster (0.5 to 10 MHz) spoke consists of electrons rotating with the E/B drift velocity. The slow (0.1 to 1.0 MHz) spoke consists of ions whose measured thermal velocity is directly proportional to the spoke velocity. The interaction of the two spokes is apparently responsible for the observed electrostatic turbulence and ion thermalization. The anode sheath thickness is smaller than the ion gyrodiameter in this plasma. Thus the ions are in the electric field of the sheath for only a fraction of their orbit, and their E/B drift (spoke) velocity is smaller than that of the electrons.

Roth, J. R.↗
NASA NTRS1971

Origin of hot ions observed in a modified Penning discharge.

Ions with a Maxwellian energy distribution and kinetic temperatures ranging from below 100 eV to several keV have been observed in a steady-state modified Penning discharge. Observations in the plasma, with capacitive probes at several azimuthal locations, are consistent with the existence of two distinct spokes rotating with different velocities in the sheath between the plasma and the anode ring. The faster (0.5-10 MHz) spoke consists of electrons rotating with the E/B drift velocity. The slow (0.1-1.0 MHz) spoke consists of ions, the measured thermal velocity of which is directly proportional to the spoke velocity. The interaction of the two spokes is apparently responsible for the observed electrostatic ?turbulence' and ion thermalization. The anode sheath thickness is smaller than the ion gyrodiameter in this plasma. Thus the ions are in the electric field of the sheath for only a fraction of their orbit, and their E/B drift (spoke) velocity is smaller than that of the electrons.

Roth, J. R.↗
NASA NTRS1973

Origin of hot ions observed in a modified Penning discharge.

Ions with a Maxwellian energy distribution and kinetic temperatures ranging from below 100 eV to several keV have been observed in a steady-state modified Penning discharge. Observations in the plasma, with capacitive probes at several azimuthal locations, are consistent with the existence of two distinct spokes rotating with different velocities in the sheath between the plasma and the anode ring. The faster (0.3-10 MHz) spoke consists of electrons rotating with the E/B drift velocity. The slow (0.06-0.8 MHz) spoke consists of ions, the measured thermal velocity of which is directly proportional to the spoke velocity. The interaction of the two spokes is apparently responsible for the observed electrostatic turbulence and ion thermalization.

Roth, J. R.↗
DOE OSTI2023

Effects of surface acidity on the structure of organometallics supported on oxide surfaces

Well-defined organometallics supported on high surface area oxides are promising heterogeneous catalysts. An important design factor in these materials is how the metal interacts with the functionalities on an oxide support, commonly anionic X-type ligands derived from the reaction of an organometallic M–R with an –OH site on the oxide. The metal can either form a covalent M–O bond or form an electrostatic M + $\cdots$ – O ion-pair, which impacts how well-defined organometallics will interact with substrates in catalytic reactions. However, a less common reaction pathway involves the reaction of a Lewis site on the oxide with the organometallic, resulting in abstraction to form an ion-pair, which is relevant to industrial olefin polymerization catalysts. This Feature Article views the spectrum of reactivity between an organometallic and an oxide through the prism of Brønsted and/or Lewis acidity of surface sites and draws analogies to the molecular frame where Lewis and Brønsted acids are known to form reactive ion-pairs. Applications of the well-defined sites developed in this article are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Interaction of upgoing auroral H(+) and O(+) beams

Data from the S3-3 and DE 1 satellites are analyzed to study the interaction between H(+) and O(+) ions in upgoing auroral beams. Every data set analyzed showed some evidence of an interaction. The measured plasma was found to be unstable to a low-frequency electrostatic wave that propagates at an oblique angle to vector-B(0). A second wave, which can propagate parallel to vector-B(0), is weakly damped in the plasma studied in most detail. It is likely that the upgoing ion beams generate this parallel wave at lower altitudes. The resulting wave-particle interactions qualitatively can explain most of the features observed in ion distribution functions.

Kaufmann, R. L.↗
DOE OSTI2025

Valley-spin polarization at zero magnetic field induced by strong hole-hole interactions in monolayer WSe 2

Monolayer transition metal dichalcogenides have emerged as prominent candidates to explore the complex interplay between spin and valley degrees of freedom. Their strong spin-orbit interaction and broken inversion symmetry lead to the spin-valley locking effect, in which carriers occupying theKandK′ valleys of the reciprocal space must have opposite spins. This effect is particularly strong for holes due to a larger spin-orbit gap in the valence band. By reducing the dimensionality of a monolayer of WSe 2 to 1D via electrostatic confinement, we demonstrate that spin-valley locking and strong hole-hole interactions lead to a ferromagnetic state where hole transport is spin-valley polarized, even without an applied magnetic field. A massive Dirac fermion model in the Hartree-Fock approximation reveals that many-body hole-exchange interactions lead to this polarized ground-state. This observation opens the possibility of implementing a robust and stable valley-polarized system, essential in valleytronic applications.

Science & Technology - Other Topics↗