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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Probing Heterogeneous Charge Distributions at the α-Al 2 O 3 (0001)/H 2 O Interface

Unlike metal or semiconductor electrodes, the surface charge resulting from the protonation or deprotonation of insulating mineral oxides is highly localized and heterogeneous in nature. In this work the Stark active C≡N stretch of potassium thiocyanate is used as a molecular probe of the heterogeneity of the interfacial electrostatic potential at the α-Al 2 O 3 (0001)/H 2 O interface. Vibrational sum frequency generation (vSFG) measurements performed in the OH stretching region suggest that thiocyanate species organize interfacial water similarly to halide ions. Changes in the electrostatic potential are then tracked via Stark shifts of the vibrational frequency of the thiocyanate stretch. Our vSFG measurements show that we can simultaneously measure the vSFG response of SCN – ions experiencing charged and neutral surface sites. We assign local potentials of +308 and -154 mV to positively and negatively charged aluminol groups that are present at pH = 4 and pH = 10, respectively. Thiocyanate anions at positively charged surface sites and negatively charged surface sites and those participating in contact ion pairing adopt similar orientations and are oppositely oriented relative to thiocyanate ions near neutral surface sites. All four species followed Langmuir adsorption isotherms. Density functional theory–molecular dynamics (DFT-MD) simulations of SCN – near the neutral α-Al 2 O 3 (0001)/H 2 O interface show that the vSFG response in the C≡N stretch region originates from a SCN–H–O–Al complex, suggesting the surface site specificity of these experiments. To our knowledge this is the first spectroscopic measurement of local potentials associated with a heterogeneously charged surface. The ability to probe the evolution of local charges in situ could provide vital insight into many industrial, electrochemical, and geochemically relevant interfaces.

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

Lower Hybrid Drift Waves During Guide Field Reconnection

Generation and propagation of lower hybrid drift wave (LHDW) near the electron diffusion region (EDR) during guide field reconnection at the magnetopause is studied with data from the Magnetospheric Multiscale mission and a theoretical model. Inside the current sheet, the electron beta (β e ) determines which type of LHDW is excited. Inside the EDR, where the electron beta is high (β e ~5), the long-wavelength electromagnetic LHDW is observed propagating obliquely to the local magnetic field. In contrast, the short-wavelength electrostatic LHDW, propagating nearly perpendicular to the magnetic field, is observed slightly away from the EDR, where β e is small (~0.6). These observed LHDW features are explained by a local theoretical model, including effects from the electron temperature anisotropy, finite electron heat flux, electrostatics, and parallel current. The short-wavelength LHDW is capable of generating significant drag force between electrons and ions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Control of core–shell nanoparticles properties through plasma synthesis: a computational study

The improved properties of core–shell nanoparticles (CSNPs) over homogeneous nanoparticles (NPs) have expanded and diversified the applications of these nanomaterials. However, controlling the properties of CSNPs can be a challenging task. Low temperature plasmas have proven to be an effective method of producing NPs with uniform size and morphology, and high yield. That said, NP transport and growth dynamics are sensitive to LTP properties. We report on a computational investigation of the evolution of Ge–Si CSNP properties as a function of operating conditions through the modeling of a flowing, two-zone inductively coupled plasma (ICP) reactor. Ar/GeH 4 and Ar/SiH 4 gas mixtures were supplied to separate plasma zones at a pressure of 1 Torr to promote growth of Ge cores and Si shells. The negatively charged CSNPs are trapped electrostatically in the vicinity of the antennas where the plasma is generated and where the majority of particle growth occurs. Particles that grow to a critical size are then de-trapped by fluid drag due to neutral gas flow. A two-dimensional hybrid plasma model coupled with a three-dimensional kinetic NP transport model were utilized to resolve plasma chemistry and NP growth processes that take place on distinct timescales. The trends in CSNP properties and trapping mechanisms associated with flow rate, applied ICP power and inlet precursor fraction are discussed. While the spatial distribution of plasma produced radical species can have significant impact on the NP growth process, the NP transport dynamics are what ultimately dictates the growth environment that is unique to each particle and so determines their final dimension and composition. The key to optimizing reactor conditions involves controlling the spatial density of growth species and plasma profile as a means to tailor particle trapping dynamics suitable to produce CSNPs for a specific application.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental Demonstration of Hadron Beam Cooling Using Radio-Frequency Accelerated Electron Bunches

Cooling of beams of gold ions using electron bunches accelerated with radio-frequency systems was recently experimentally demonstrated in the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. Such an approach is new and opens the possibility of using this technique at higher energies than possible with electrostatic acceleration of electron beams. The challenges of this approach include generation of electron beams suitable for cooling, delivery of electron bunches of the required quality to the cooling sections without degradation of beam angular divergence and energy spread, achieving the required small angles between electron and ion trajectories in the cooling sections, precise velocity matching between the two beams, high-current operation of the electron accelerator, as well as several physics effects related to bunched-beam cooling. Here we report on the first demonstration of cooling hadron beams using this new approach.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

GUI Control System for the Mu2e Electrostatic Septum High Voltage at Fermilab

The Mu2e Experiment has stringent beam structure requirements; namely, its proton bunches with a time structure of 1.7 $\mu$s in the Fermilab Delivery Ring. This beam structure will be delivered using the Fermilab 8-GeV Booster, the 8-GeV Recycler Ring, and the Delivery Ring. The 1.7-$\mu$s period of the Delivery Ring will generate the required beam structure by means of a third order resonant extraction system operating on a single circulating bunch. The electrostatic septum (ESS) for this system is particularly challenging, requiring mechanical precision in a ultra high vacuum of 1 x 10$^-8$ Torr to generate 100 kV across 15 mm. This paper describes a graphical user interface that has been developed to automate the conditioning and commissioning process for the electrostatic septa. It is based on an interface to the Fermilab ACNET system using the ACSys Python Data Pool Manager (DPM) Client produced and maintained by Fermilab Accelerator Controls. Network interfacing between data pool managers made by the application and ACNET devices introduce an inherent (approximately 1 s) latency in throughput of the readouts. This delay is utilized to process and graph incoming data events of devices crucial to conditioning of a electrostatic septum (ESS). 'Ramping' and 'Monitoring' modes adjust settings of the power supply based on internal logic to efficaciously increase and maintain the high voltage (HV) in the ESS, easing the voltage setting on incidence of sparking or other possibly damaging events. A timestamped log file is produced as the application runs.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Ab Initio Simulation Data

Ionic solvation phenomena in liquids involve intense interactions in the inner solvation shell. For interactions beyond the first shell, the ion–solvent interaction energies result from the sum of many smaller-magnitude contributions that can still include polarization effects. Deep neural network (DNN) methods have recently found wide application in developing efficient molecular models that maintain near-quantum accuracy. In this work, we extend the DeePMD-kit code to produce accurate molecular multipole moments in the bulk and near interfaces. The new method is validated by comparing the DNN moments with those generated by ab initio simulations. The moments are used to compute the electrostatic potential at the center of a molecular-sized hydrophobic cavity in water. The results show that the fields produced by the DNN models are in quantitative agreement with the AIMD-derived values. These efficient methods will open the door to more accurate solvation models for large solutes such as proteins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrostatically controlled spin polarization in Graphene-CrSBr magnetic proximity heterostructures

Abstract The magnetic proximity effect can induce a spin dependent exchange shift in the band structure of graphene. This produces a magnetization and a spin polarization of the electron/hole carriers in this material, paving the way for its use as an active component in spintronics devices. The electrostatic control of this spin polarization in graphene has however never been demonstrated so far. We show that interfacing graphene with the van der Waals antiferromagnet CrSBr results in an unconventional manifestation of the quantum Hall effect, which can be attributed to the presence of counterflowing spin-polarized edge channels originating from the spin-dependent exchange shift in graphene. We extract an exchange shift ranging from 27 – 32 meV, and show that it also produces an electrostatically tunable spin polarization of the electron/hole carriers in graphene ranging from − 50% to + 69% in the absence of a magnetic field. This proof of principle provides a starting point for the use of graphene as an electrostatically tunable source of spin current and could allow this system to generate a large magnetoresistance in gate tunable spin valve devices.

Science & Technology - Other Topics↗
DOE OSTI2023

Saddle-Shaped Third Component with Out-of-Plane Electrostatic Dipole for Realizing High-Performance Photovoltaic Donor Terpolymers

Terpolymer fabrication is an effective methodology for molecular engineering and generating high-performance organic photovoltaic materials to construct highly efficient polymer solar cells. Modification of the polymer PM6 by incorporating a third component resulting in the formation of a ternary copolymer is reported to outperform PM6 in achieving enhanced device performances. However, one of the major challenges in constructing high-performance terpolymers is to counter the molecular disorder caused by the backbone entropy induced by the third moiety. Here, in this work, double B←N bridged bipyridine (BNBP) is used as the third component, which possesses a strong out-of-plane electrostatic dipole owing to the saddle-shaped B←N fused ring structure. The out-of-plane dipole moment introduced in the modified PM6 terpolymer can be used as a means for tuning and optimizing the nanostructures of the blended films. The prepared PM6-BNBP-4 blend polymer with 4% of the benzodithiophene dione monomers replaced by BNBP results in excellent power conversion efficiency of 19.13%. This work demonstrates that the out-of-plane electrostatic dipole moment in saddle-shaped molecules is valuable for achieving high-performance organic photovoltaic donor materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Biocompatible Electrostatic Layered Systems for Viral Elimination in the Nose/Throat

An anti-viral coating for the nose & throat is needed to quickly address the spread of COVID-19 infections and to aid future pandemics. Current nasal delivery systems are typically a 1-spray homogenous solution, which is convenient but may not be as efficient or durable as a multi-spray solution that contains a binding layer to anchor the anti-viral components. Many of the current nasal solutions being investigated to aid in pandemic response have solution-based mechanisms of action and are quickly cleared from the nose/mouth limiting their efficacy lifetime. A multi-spray approach utilizing strong intermolecular forces between polymeric materials and anti-viral agents to provide a robust biocompatible coating is expected to have increased physical and chemical properties to combat viral infection. This work evaluated which tailored biocompatible materials are needed to generate a layered system to combat viral infection. This layered system takes advantage of electrostatic interactions to bind anti-viral components, shown in Figure 1. Proof of concept success was demonstrated through cell toxicity studies and anti-viral assays on both the individual layer components and the complete layered system. Project work began with chemical modifications of Xantham Gum to hydrolyzing xanthan gum to give a negatively charged polymer with varying degrees of ionic character and investigate bonding efficiencies. However, this was abandoned in favor of comparing COTS available materials listed in Table 1 (Results section). Concentration and adhesion studies were performed on layers created using the listed polymeric materials and anti-viral agents. Finally, biocompatibility of materials, layers, and coating system were confirmed through cytotoxicity studies and the efficacy of the anti-viral properties tested with phi6 bacteriophage as a SARS-CoV2 surrogate.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A computational pipeline to generate a synthetic dataset of metal ion sorption to oxides for AI/ML exploration

The charged mineral/electrolyte interfaces are ubiquitous in the surface and subsurface–including the surroundings of the geological disposal sites for radioactive waste. Therefore, understanding how ions interact with charged surfaces is critically important for predicting radionuclide mobility in the case of waste leakage. At present, the Surface Complexation Models (SCMs) are the most successful thermodynamic frameworks to describe ion retention by mineral surfaces. SCMs are interfacial speciation models that account for the effect of the electric field generated by charged surfaces on sorption equilibria. These models have been successfully used to analyze and interpret a broad range of experimental observations including potentiometric and electrokinetic titrations or spectroscopy. Unfortunately, many of the current procedures to solve and fit SCM to experimental data are not optimal, which leads to a non-transferable or non-unique description of interfacial electrostatics and consequently of the strength and extent of ion retention by mineral surfaces. Recent developments in Artificial Intelligence (AI) offer a new avenue to replace SCM solvers and fitting algorithms with trained AI surrogates. Unfortunately, there is a lack of a standardized dataset covering a wide range of SCM parameter values available for AI exploration and training–a gap filled by this study. Here, we described the computational pipeline to generate synthetic SCM data and discussed approaches to transform this dataset into AI-learnable input. First, we used this pipeline to generate a synthetic dataset of electrostatic properties for a broad range of the prototypical oxide/electrolyte interfaces. The next step is to extend this dataset to include complex radionuclide sorption and complexation, and finally, to provide trained AI architectures able to infer SCMs parameter values rapidly from experimental data. Here, we illustrated the AI-surrogate development using the ensemble learning algorithms, such as Random Forest and Gradient Boosting. These surrogate models allow a rapid prediction of the SCM model parameters, do not rely on an initial guess, and guarantee convergence in all cases.

Li, Chunhui↗
DOE OSTI2025

Electron-scale Magnetic Holes Generation Driven by Whistler-to-Bernstein Mode Conversion in Fully Kinetic Plasma Turbulence

Magnetic holes (MHs) are coherent structures characterized by a strong and localized magnetic field amplitude dip, commonly observed in the heliosphere. These structures come in different sizes, from magnetohydrodynamic to kinetic scales. Subion-scale MHs are usually sustained by an electron current vortex and exhibit a strong electron temperature anisotropy, with higher temperatures perpendicular to the background magnetic field. Magnetospheric multiscale observations (MMSs) have revealed electron-scale MHs to be ubiquitous in the turbulent Earth’s magnetosheath and the solar wind, potentially playing an important role in the energy cascade and dissipation. Despite abundant observations, the origin of electron-scale MHs is still unclear and debated. In this work, we use fully kinetic simulations to investigate the role of plasma turbulence in generating electron-scale MHs. We find that the turbulence spontaneously produces electron-scale MHs via the following mechanism: first, large-scale turbulent velocity shears produce regions with high electron temperature anisotropy; these localized regions become unstable, generating oblique electron-scale whistler waves; as they propagate over the inhomogeneous turbulent background, whistler fluctuations develop an electrostatic component, turning into Bernstein-like modes; the strong electrostatic fluctuations produce current filaments that merge into an electron-scale current vortex; the resulting electron vortex locally reduces the magnetic field amplitude, finally evolving into an electron-scale MH. We show that MHs generated by this mechanism have properties consistent with MMSs and nontrivial kinetic features with a “mushroom”-shaped electron velocity distribution function. Our results have potential implications for understanding the formation and occurrence of electron-scale MHs in astrophysical turbulent and space environments, such as the Earth’s magnetosheath and the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantum physical reality of polar-nonpolar oxide heterostructures

Conducting interfaces between polar and nonpolar insulating oxides, e.g., LaAlO 3 /SrTiO 3 , have generated interest for both fundamental physics and oxide-electronics applications. Current understanding is based on an amalgamation of a classical electrostatic model (polar catastrophe model) that was originally derived for semi-infinite solids and quantum density-functional-theory (DFT) results on ultrathin films. Here we report comprehensive DFT calculations that unveil a very different purely quantum physical reality. We show that, for ultrathin polar films, the interfacial dipole does not control the electrostatic potential in the polar film—the surface and interface play equal roles, and the absence or presence of centrosymmetry in the physical LAO film results in different, purely quantum mechanisms for the generation of a conducting interface, neither involving physical-charged transfer. Predictions are made that can be tested and can guide technology development.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Towards advanced polarized electron sources

Polarized electrons play an important role in high-energy and nuclear physics, and their properties have also been exploited in ultrafast electron microscopy. Currently, gallium arsenide crystals illuminated by circular polarized infrared laser light are commonly used for generating polarized electrons. However, the achievable accelerating voltage and the gradient of these electrostatic sources limit the beam quality and quantity. A solution could be to combine gallium arsenide photocathodes with radio-frequency electron guns, which are capable of accelerating beams with significantly higher gradients and voltage. Here we report the successful operation of a gallium arsenide photocathode in a superconducting radio-frequency gun. Our findings are relevant for future sources of polarized electrons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Interacting dust grains in complex plasmas: Ion wake formation and the electric potential

Dust grains have been used as minimally invasive probes to determine plasma parameters including the plasma density, temperature, and electric field in a plasma discharge. However, the dust grains in a plasma generate local potential disturbances due to the collection of charge and the subsequent electrostatic interactions between the dust and charged plasma particles. Dust grains in close proximity to one another exhibit interesting non-reciprocal interactions and self-organize into structures such as one-dimensional filamentary chains, two-dimensional “zigzags,” and three-dimensional helices, among others. The formation of these structures suggests that although the dust grains may be less invasive than traditional plasma probes, the disturbance to the local plasma environment introduced by dust grains is non-trivial. Commonly used analytic forms of the electric potential describing complex plasmas have failed to resolve the near-dust region, and as a result are insufficient to provide insight about the formation of complex dust structures. Here, we use an N-body simulation to compute the electric potential from ion densities near various dust grain configurations. We provide an alternative description to the standard analytic model for the electric potential of dust and ion wakes based on a Gaussian shaped cloud of ions. The electric potential obtained from simulations is used to identify minimum energy configurations for two and three dust grains. It is further demonstrated that the minimum potential region identified for N dust grains and their associated ion wakes does not predict the minimum-energy configuration of N + 1 dust grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Lower-Hybrid Drift Waves Driving Electron Nongyrotropic Heating and Vortical Flows in a Magnetic Reconnection Layer

Here, we report measurements of lower-hybrid drift waves driving electron heating and vortical flows in an electron-scale reconnection layer under a guide field. Electrons accelerated by the electrostatic potential of the waves exhibit perpendicular and nongyrotropic heating. The vortical flows generate magnetic field perturbations comparable to the guide field magnitude. The measurements reveal a new regime of electron-wave interaction and how this interaction modifies the electron dynamics in the reconnection layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Isospin magnetism and spin-polarized superconductivity in Bernal bilayer graphene

In conventional superconductors, Cooper pairing occurs between electrons of opposite spin. We observe spin-polarized superconductivity in Bernal bilayer graphene when doped to a saddle-point van Hove singularity generated by a large applied perpendicular electric field. We observe a cascade of electrostatic gate-tuned transitions between electronic phases distinguished by their polarization within the isospin space defined by the combination of the spin and momentum-space valley degrees of freedom. Although all of these phases are metallic at zero magnetic field, we observe a transition to a superconducting state at finite magnetic field B ∥ ≈ 150 milliteslas applied parallel to the two-dimensional sheet. Superconductivity occurs near a symmetry-breaking transition and exists exclusively above the B ∥ limit expected of a paramagnetic superconductor with the observed transition critical temperature T C ≈ 30 millikelvins, consistent with a spin-triplet order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Quantum confining excitons with an electrostatic moiré superlattice

Quantum confining excitons has been a persistent challenge in the pursuit of strong exciton interactions and quantum light generation. Unlike electrons, which can be readily controlled via electric fields, imposing strong nanoscale potentials on excitons to enable quantum confinement has proven challenging. In this study, we utilize piezoelectric force microscopy to image the domain structures of twisted hexagonal boron nitride (h – BN), revealing evidence of strong in-plane electric fields at the domain boundaries. By placing a monolayer MoSe 2 only one to two nanometers away from the twisted h – BN interface, we observe energy splitting of neutral excitons and Fermi polarons by several millielectronvolts at the moiré domain boundaries. By directly correlating local structural and optical properties, we attribute such observations to excitons confined in a nanoscale one-dimensional electrostatic potential created by the strong in-plane electric fields at the moiré domain boundaries. Intriguingly, this 1D quantum confinement results in pronounced polarization anisotropy in the excitons’ reflection and emission, persistent to temperatures as high as ~80 Kelvins. Furthermore, these findings open new avenues for exploring and controlling strongly interacting excitons for classical and quantum optoelectronics.

2-dimensional systems↗
DOE OSTI2025

Interfacial Cation Arrangement Controls Electrocatalytic Kinetics in CO 2 Reduction

The identity of electrolyte cations is known to strongly influence electrocatalytic activity, but the relationship between their interfacial arrangement and observed performance remains poorly understood. Organic cations, with their molecular tunability, provide a powerful platform for systematically probing these effects. Here, we leverage phosphonium-based geminal dications to control interfacial cation arrangement and identify the variables that most strongly influence catalytic rates. As a case study, we examine CO 2 reduction to CO over polycrystalline silver electrodes in dry aprotic acetonitrile. Through a combination of rotating disk electrode measurements, electrochemical impedance spectroscopy, and molecular dynamics simulations, we decouple the effects of cation–electrode distance and interfacial cation density on catalytic rates. We find that smaller, more densely packed cations induce stronger interfacial electric fields, which lower the activation barrier for CO 2 adsorption and increase reaction rates. Using geminal phosphonium dications [C n (P mmm ) 2 ][ClO 4 ] 2 , we demonstrate that both the vertical and lateral positioning of organic cations within the electrical double layer independently affect reactivity. These results demonstrate that electrolyte cation identity primarily influences catalytic kinetics by determining how efficiently charge can be arranged at electrochemical interfaces. Altogether, our findings support an electrostatic view of cation effects in catalysis and provide design principles for next-generation electrolytes.

Cations↗