Results for “electrostatic interaction” — Page 69

DOE OSTI2021

Ion-dependent protein–surface interactions from intrinsic solvent response

Significance Hard–soft interfaces between inorganic surfaces and biomolecules promote self-assembly processes with broad implications in biogeochemistry, energy sciences, nanomedicine, and origins of life. Yet, detailed molecular-scale understanding of inorganic–biomolecule interactions and their dependence on solution conditions is missing. We present a theory for the initial stages of inorganic–biomolecule assembly based on the far-field response of water, using experimentally characterized interactions between muscovite surfaces and mica-binding proteins as model systems. Our work connects molecular details of the solution to assembly outcomes and suggests the initial driving forces for assembly are dominated by long-range, ion-specific interactions. The connections made between interfacial structure and long-range surface–biomolecule interactions provide insights toward a predictive understanding of biomolecular self-assembly on mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1981

A source of plasma turbulence at the ionopause of Venus

The microscopic aspects of the interaction of the solar wind with the ionosphere of Venus are explored, in light of simultaneous suprathermal ion and low frequency electric field signal measurements by Pioneer Venus instruments which suggest that the two ionopause phenomena may be causally related. Both parallel and perpendicular propagating waves are examined for instability, in the presence of planetary ions added to the flowing ionosheath plasma, by linear Vlasov theory. While for the low beta plasma conditions of the ionopause neither electrostatic nor electromagnetic parallel propagating waves are found to be unstable, perpendicular propagating electrostatic waves are unstable and have the proper frequency-wavelength relation to be Doppler shifted into the observed 100-Hz channel.

Daniell, R. E., Jr.↗

NASA NTRS2004

Lunar and Planetary Science XXXV: Mars: Wind, Dust Sand, and Debris

The session "Mars: Wind, Dust Sand, and Debris" included: Mars Exploration Rovers: Laboratory Simulations of Aeolian Interactions; Thermal and Spectral Analysis of an Intracrater Dune Field in Amazonis Planitia; How High is that Dune? A Comparison of Methods Used to Constrain the Morphometry of Aeolian Bedforms on Mars; Dust Devils on Mars: Scaling of Dust Flux Based on Laboratory Simulations; A Close Encounter with a Terrestrial Dust Devil; Interpretation of Wind Direction from Eolian Features: Herschel Crater, Mars Erosion Rates at the Viking 2 Landing Site; Mars Dust: Characterization of Particle Size and Electrostatic Charge Distributions; Simple Non-fluvial Models of Planetary Surface Modification, with Application to Mars; Comparison of Geomorphically Determined Winds with a General Circulation Model: Herschel Crater, Mars; Analysis of Martian Debris Aprons in Eastern Hellas Using THEMIS; Origin of Martian Northern Hemisphere Mid-Latitude Lobate Debris Aprons; Debris Aprons in the Tempe/Mareotis Region of Mars;and Constraining Flow Dynamics of Mass Movements on Earth and Mars.

Source record↗

NASA NTRS2010

Charge-Spot Model for Electrostatic Forces in Simulation of Fine Particulates

The charge-spot technique for modeling the static electric forces acting between charged fine particles entails treating electric charges on individual particles as small sets of discrete point charges, located near their surfaces. This is in contrast to existing models, which assume a single charge per particle. The charge-spot technique more accurately describes the forces, torques, and moments that act on triboelectrically charged particles, especially image-charge forces acting near conducting surfaces. The discrete element method (DEM) simulation uses a truncation range to limit the number of near-neighbor charge spots via a shifted and truncated potential Coulomb interaction. The model can be readily adapted to account for induced dipoles in uncharged particles (and thus dielectrophoretic forces) by allowing two charge spots of opposite signs to be created in response to an external electric field. To account for virtual overlap during contacts, the model can be set to automatically scale down the effective charge in proportion to the amount of virtual overlap of the charge spots. This can be accomplished by mimicking the behavior of two real overlapping spherical charge clouds, or with other approximate forms. The charge-spot method much more closely resembles real non-uniform surface charge distributions that result from tribocharging than simpler approaches, which just assign a single total charge to a particle. With the charge-spot model, a single particle may have a zero net charge, but still have both positive and negative charge spots, which could produce substantial forces on the particle when it is close to other charges, when it is in an external electric field, or when near a conducting surface. Since the charge-spot model can contain any number of charges per particle, can be used with only one or two charge spots per particle for simulating charging from solar wind bombardment, or with several charge spots for simulating triboelectric charging. Adhesive image-charge forces acting on charged particles touching conducting surfaces can be up to 50 times stronger if the charge is located in discrete spots on the particle surface instead of being distributed uniformly over the surface of the particle, as is assumed by most other models. Besides being useful in modeling particulates in space and distant objects, this modeling technique is useful for electrophotography (used in copiers) and in simulating the effects of static charge in the pulmonary delivery of fine dry powders.

Walton, Otis R.↗

NASA NTRSDate not supplied

ARCTRON: A Rapid Experimental Proving Ground for TPS Experiments and Arcjet Technology Development

Innovation in high-enthalpy facilities is fundamentally limited by the cost and risk of experimentation. New concepts for plasma control, diagnostics, facility components, and plasma-material interaction often require repeated iterations that are impractical to perform in production arcjets. As a result, promising ideas may remain unexplored or reach operational facilities only after significant development effort. ARCTRON is being developed as a rapid experimental proving ground where new ideas in plasma science, arcjet engineering, diagnostics, and material response can be conceived, tested, and quantitatively evaluated before transition to large-scale facilities. The platform combines radio-frequency (RF) and DC arc plasma generation, externally applied magnetic fields, configurable gas composition, reduced-pressure operation, laser heating, electrical biasing, and modular diagnostic access. These capabilities permit the plasma source, applied forcing, test article, and measurement configuration to be modified independently, allowing individual physical mechanisms to be isolated more readily than in a traditional test environment. One class of investigations addresses fundamental plasma-surface interaction physics. Conventional material tests often expose a specimen simultaneously to convective heating, reactive species, pressure, shear, radiation, and surface-current effects. The resulting material response may be measured accurately, while the contribution of each mechanism remains difficult to identify. ARCTRON is designed to vary these effects selectively. Plasma chemistry can be changed independently through configurable gas mixtures; magnetic fields and electrical biasing can modify charged-particle transport; laser heating can provide a non-plasma thermal input; and pressure, flow, and discharge mode can be varied over a broad operating space. This enables controlled tests of hypotheses involving surface catalycity, reactive-species transport, plasma-assisted oxidation, electromagnetic effects, shear, and the relative contributions of thermal and chemical loading. A second class of investigations enabled by this approach concerns the engineering of high-enthalpy facilities themselves. Arc-heated facilities are limited by electrode erosion, unstable arc attachment, localized heating, and damage to nozzles and other plasma-facing components. ARCTRON provides a lower-cost environment for testing concepts intended to mitigate these limitations. Candidate investigations include the use of applied magnetic fields to alter current paths and reduce plasma interaction with nozzle walls, ExB forcing to introduce controlled plasma rotation, magnetic or geometric approaches for distributing arc attachment, and alternative electrode or discharge configurations intended to reduce erosion and improve stability. Because the platform is reconfigurable, these concepts can be evaluated through repeated design--build--test cycles before they are considered for implementation in operational facilities. The platform also supports the development and validation of diagnostics that may be difficult to introduce initially into a large arcjet. Current and planned measurements include spatially resolved optical emission spectroscopy, electrostatic probes, fast imaging, pyrometry, calorimetry, laser-induced fluorescence, and absorption spectroscopy. These diagnostics are intended not merely to document a nominal operating condition, but to constrain the local plasma state and its relationship to component or material response. The modular facility geometry allows diagnostic concepts to be tested, calibrated, and compared under repeatable conditions before deployment in more demanding environments. ARCTRON is also supported by an integrated software suite. Automated control and data acquisition allow discharge parameters, gas composition, magnetic fields, diagnostic timing, and test configuration to be recorded as part of each experiment (STARDAC - Software for Testing, Analysis, Research Data, and Control). The Backend for Experiment Analysis, Storage, and Traceability (BEAST) is a database that provides the infrastructure needed to associate heterogeneous measurements with facility configuration, specimen identity, calibration state, geometry, and analysis provenance. This backend is particularly important for exploratory campaigns, in which many related configurations may be tested, and the value of an individual experiment depends on its connection to earlier and subsequent iterations. Complementary analysis capabilities, including computer-vision-based transient response measurements (arcjetCV), three-dimensional surface reconstruction (STARSCAN), and model-based Bayesian inference (SHIELD), and tomography data analysis (TOMATO, PuMA) can be incorporated when required by a specific hypothesis without becoming the focus of every campaign. The central objective of ARCTRON is therefore not to maximize heat flux or reproduce a complete flight environment. Its purpose is to reduce the cost and time required to ask consequential questions about plasma behavior, plasma-facing materials, diagnostics, and arcjet technology. By providing a controlled environment for rapid reconfiguration, mechanism isolation, quantitative measurement, and iterative engineering, ARCTRON can help mature concepts that would otherwise remain too speculative or too risky for evaluation in production facilities. The resulting knowledge can then guide the design of material models, focus test objectives in larger arcjets, reduce facility-development risk, and improve the physical basis of high-enthalpy ground testing. This work will present the ARCTRON architecture, operating modes, diagnostic suite, and digital experimental workflow. Initial experimental results from the first integrated operation of the facility will be presented, including flow characterization, power limitations, and deployment of the initial diagnostic suite. Ongoing development efforts aimed at catalycity characterization, magnetic plasma control, and advanced optical diagnostics will also be discussed, illustrating how the platform supports rapid iteration from concept to experiment.

experimental diagnostics↗

NASA NTRSDate not supplied

ARCTRON: A Rapid Experimental Proving Ground for TPS Experiments and Arcjet Technology Development

Innovation in high-enthalpy facilities is fundamentally limited by the cost and risk of experimentation. New concepts for plasma control, diagnostics, facility components, and plasma-material interaction often require repeated iterations that are impractical to perform in production arcjets. As a result, promising ideas may remain unexplored or reach operational facilities only after significant development effort. ARCTRON is being developed as a rapid experimental proving ground where new ideas in plasma science, arcjet engineering, diagnostics, and material response can be conceived, tested, and quantitatively evaluated before transition to large-scale facilities. The platform combines radio-frequency (RF) and DC arc plasma generation, externally applied magnetic fields, configurable gas composition, reduced-pressure operation, laser heating, electrical biasing, and modular diagnostic access. These capabilities permit the plasma source, applied forcing, test article, and measurement configuration to be modified independently, allowing individual physical mechanisms to be isolated more readily than in a traditional test environment. One class of investigations addresses fundamental plasma-surface interaction physics. Conventional material tests often expose a specimen simultaneously to convective heating, reactive species, pressure, shear, radiation, and surface-current effects. The resulting material response may be measured accurately, while the contribution of each mechanism remains difficult to identify. ARCTRON is designed to vary these effects selectively. Plasma chemistry can be changed independently through configurable gas mixtures; magnetic fields and electrical biasing can modify charged-particle transport; laser heating can provide a non-plasma thermal input; and pressure, flow, and discharge mode can be varied over a broad operating space. This enables controlled tests of hypotheses involving surface catalycity, reactive-species transport, plasma-assisted oxidation, electromagnetic effects, shear, and the relative contributions of thermal and chemical loading. A second class of investigations enabled by this approach concerns the engineering of high-enthalpy facilities themselves. Arc-heated facilities are limited by electrode erosion, unstable arc attachment, localized heating, and damage to nozzles and other plasma-facing components. ARCTRON provides a lower-cost environment for testing concepts intended to mitigate these limitations. Candidate investigations include the use of applied magnetic fields to alter current paths and reduce plasma interaction with nozzle walls, ExB forcing to introduce controlled plasma rotation, magnetic or geometric approaches for distributing arc attachment, and alternative electrode or discharge configurations intended to reduce erosion and improve stability. Because the platform is reconfigurable, these concepts can be evaluated through repeated design--build--test cycles before they are considered for implementation in operational facilities. The platform also supports the development and validation of diagnostics that may be difficult to introduce initially into a large arcjet. Current and planned measurements include spatially resolved optical emission spectroscopy, electrostatic probes, fast imaging, pyrometry, calorimetry, laser-induced fluorescence, and absorption spectroscopy. These diagnostics are intended not merely to document a nominal operating condition, but to constrain the local plasma state and its relationship to component or material response. The modular facility geometry allows diagnostic concepts to be tested, calibrated, and compared under repeatable conditions before deployment in more demanding environments. ARCTRON is also supported by an integrated software suite. Automated control and data acquisition allow discharge parameters, gas composition, magnetic fields, diagnostic timing, and test configuration to be recorded as part of each experiment (STARDAC - Software for Testing, Analysis, Research Data, and Control). The Backend for Experiment Analysis, Storage, and Traceability (BEAST) is a database that provides the infrastructure needed to associate heterogeneous measurements with facility configuration, specimen identity, calibration state, geometry, and analysis provenance. This backend is particularly important for exploratory campaigns, in which many related configurations may be tested, and the value of an individual experiment depends on its connection to earlier and subsequent iterations. Complementary analysis capabilities, including computer-vision-based transient response measurements (arcjetCV), three-dimensional surface reconstruction (STARSCAN), and model-based Bayesian inference (SHIELD), and tomography data analysis (TOMATO, PuMA) can be incorporated when required by a specific hypothesis without becoming the focus of every campaign. The central objective of ARCTRON is therefore not to maximize heat flux or reproduce a complete flight environment. Its purpose is to reduce the cost and time required to ask consequential questions about plasma behavior, plasma-facing materials, diagnostics, and arcjet technology. By providing a controlled environment for rapid reconfiguration, mechanism isolation, quantitative measurement, and iterative engineering, ARCTRON can help mature concepts that would otherwise remain too speculative or too risky for evaluation in production facilities. The resulting knowledge can then guide the design of material models, focus test objectives in larger arcjets, reduce facility-development risk, and improve the physical basis of high-enthalpy ground testing. This work will present the ARCTRON architecture, operating modes, diagnostic suite, and digital experimental workflow. Initial experimental results from the first integrated operation of the facility will be presented, including flow characterization, power limitations, and deployment of the initial diagnostic suite. Ongoing development efforts aimed at catalycity characterization, magnetic plasma control, and advanced optical diagnostics will also be discussed, illustrating how the platform supports rapid iteration from concept to experiment.

experimental diagnostics↗

DOE OSTI2017

Graphene–Titanium Interfaces from Molecular Dynamics Simulations

Unraveling the physical and chemical properties of graphene–metal contacts is a key step toward the development of graphitic electronic nanodevices. Although many studies have revealed the way that various metals interact with graphene, few have described the structure and behavior of large pieces of graphene–metal nanostructures under different conditions. In this paper, we present the first classical molecular dynamics study of graphene–titanium (G–Ti) structures, with and without substrates. Physical and chemical properties of equilibrium structures of G–Ti interfaces with different amounts of titanium coverage are investigated. Adhesion of Ti films on graphene is shown to be enhanced by the vacancies in graphene or the electrostatic influence of substrates. The dynamics of pristine G–Ti structures at different temperatures on planar and nonplanar substrates are investigated, and the results show that G–Ti interfaces are thermally stable, that is, not prone to any reaction toward the formation of titanium carbide.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Observations of the plasma environment during an active ionospheric ion beam

This paper presents detailed data on positive ion flux observations acquired during an active rocket-borne ion beam injection experiment, using the hemispheric electrostatic energy and pitch angle spectrometer (HEEPS) which was separated from the beam-emitting payload by distances along and across geomagnetic field lines which varied systematically during the experiment. The data obtained by the HEEPS illustrate a number of outstanding features of the ion flux environment near the HEEPS instrument during beam operations, some of which are not understood. It is shown that particle, field, and photometric data support a picture of particularly intense beam-plasma interactions in the immediate vicinity of the beam-emitting payload.

Pollock, C. J.↗

DOE OSTI2017

Toward Molecular Engineering of Polymer Glasses

Glass formation has been central to fabrication technologies since the dawn of civilization. Glasses not only encompass window panes, the insulation in our homes, the optical fibers supplying our cable TV, and vessels for eating and drinking, but they also include a vast array of ‘‘plastic’’ polymeric materials. Glasses find applications in high technology (e.g., producing microelectronic materials, etc., amorphous semiconductors), and recent advances have created ‘‘plastic metallic glasses’’ that are promising for fabricating everyday structural materials. Many commercially relevant systems, such as microemulsions and colloidal suspensions, have complex molecular structures and thus solidify by glass formation. Despite the importance of understanding the fundamental nature of glass formation for the synthesis of new materials, a predictive molecular theory has been lacking. Much of our understanding of glass formation derives from the analysis of experimental data, a process that has uncovered a number of interesting universal behaviors, namely, relations between properties that are independent of molecular details. However, these empirically derived relations and their limitations remain to be understood on the basis of theories, and, more importantly, there is strong need for theories of the explicit variation with molecular system to enable the rational design and tailoring of new materials. We have recently developed the generalized entropy theory, the only analytic, theory that enables describing the dependence of the properties of glass-formation on monomer molecular structures. These properties include the two central quantities of glass formation, the glass transition temperature and the glass fragility parameter, material dependent properties that govern how a material may be processed (e.g., by extrusion, ink jet, molding, etc.) Our recent works, which are further described below, extend the studies of glass formation in polymer systems to test the theory by directly comparing between the predictions of our generalized entropy theory with experiment and with simulations and to expand the vistas of the theory to describe a wider range of important systems (e.g. glass formation in binary blends and systems with specific interactions) and phenomena that are describable by the generalized entropy theory. In addition, we have addressed longstanding fundamental problems associated with the validity of the Adam-Gibbs theory, one of the underpinnings of the general entropy theory. Theoretical advances to enable describing the properties of glass-formation over a wider class of important polymeric systems, included semi-flexible systems, the more general situation of specific interactions, and more. Our recent work removes the simplest approximation uses the simplest model in which the interaction is approximated by a single, monomer average. Thus, the theory has been extended to allow some variations of the energy parameters between the atoms within the monomers. The theory has also been extended to include all the contributions from chain semi-flexibility. Both projects are extremely difficult, but the payback is that the process of solving the problems developed strong theoretical skills in Dr. Xu, who has recently begun a postdoc position at ORNL. The theory has also been extended to describe glass formation in partially miscible blends, with good general agreement with experiment. Again, the development of the theory presented an extremely difficult problem, but the payback is the development of a theory for a very important class of systems. Another project provides an extremely simple approximation for certain properties of glass formation in polymer melts and should make the theory more accessible to everyone.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Triboelectric backgrounds to radio-based polar ultra-high energy neutrino (UHEN) experiments

Here, in the hopes of observing the highest-energy neutrinos (E EeV) populating the Universe, both past (RICE, AURA, ANITA) and current (RNO-G, ARIANNA, ARA and TAROGE-M) polar-sited experiments exploit the impulsive radio emission produced by neutrino interactions. In such experiments, rare single event candidates must be unambiguously identified above backgrounds. Background rejection strategies to date primarily target thermal noise fluctuations and also impulsive radio-frequency signals of anthropogenic origin. In this paper, we consider the possibility that ‘fake’ neutrino signals may also be generated naturally via the ‘triboelectric effect.’ This broadly describes any process in which force applied at a boundary layer results in displacement of surface charge, leading to the production of an electrostatic potential difference V. Wind blowing over granular surfaces such as snow can induce such a potential difference, with subsequent coronal discharge. Discharges over timescales as short as nanoseconds can then lead to radio-frequency emissions at characteristic MHz–GHz frequencies. Using data from various past (RICE, AURA, SATRA, ANITA) and current (RNO-G, ARIANNA and ARA) neutrino experiments, we find evidence for such backgrounds, which are generally characterized by: (a) a threshold wind velocity which likely depends on the experimental trigger criteria and layout; for the experiments considered herein, this value is typically $\mathscr{O}$(10 m/s), (b) frequency spectra generally shifted to the low-end of the frequency regime to which current radio experiments are typically sensitive (100–200 MHz), (c) for the strongest background signals, an apparent preference for discharges from above-surface structures, although the presence of more isotropic, lower amplitude triboelectric discharges cannot be excluded.

Background rejection↗

DOE OSTI2018

Ambipolar ferromagnetism by electrostatic doping of a manganite

Complex-oxide materials exhibit physical properties that involve the interplay of charge and spin degrees of freedom. However, an ambipolar oxide that is able to exhibit both electron-doped and hole-doped ferromagnetism in the same material has proved elusive. Here we report ambipolar ferromagnetism in LaMnO 3 , with electron-hole asymmetry of the ferromagnetic order. Starting from an undoped atomically thin LaMnO 3 film, we electrostatically dope the material with electrons or holes according to the polarity of a voltage applied across an ionic liquid gate. Magnetotransport characterization reveals that an increase of either electron-doping or hole-doping induced ferromagnetic order in this antiferromagnetic compound, and leads to an insulator-to-metal transition with colossal magnetoresistance showing electron-hole asymmetry. These findings are supported by density functional theory calculations, showing that strengthening of the inter-plane ferromagnetic exchange interaction is the origin of the ambipolar ferromagnetism. The result raises the prospect of exploiting ambipolar magnetic functionality in strongly correlated electron systems.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Approaching PetaVolts per Meter Plasmonics Using Structured Semiconductors

A newly uncovered class of plasmons in the strongly excited limit opens access to unprecedented Petavolts per meter electromagnetic fields with wide-ranging, transformative impact. Unlike conventional plasmons, such plasmons are constituted by non-perturbative, large-amplitude oscillations of the ultradense, delocalized free electron Fermi gas inherent in conductive media. Here structured semiconductors doped to have an appropriate conduction electron density are introduced to tune the properties of the Fermi gas for matched excitation of large-amplitude plasmons using readily available electron beams which enables immediate experimental validation. Specifically, an electrostatic, surface “crunch-in” plasmon is collisionlessly excited by the beam launched inside a tube. Strong excitation due to matching results in relativistic oscillations of the electron gas and unravels unique phenomena. Relativistically induced ballistic electron transport comes about due to relativistic multifold increase in the mean free path and also leads to unconventional heat deposition beyond Ohm’s law. This explains the absence of observed damage or solid-plasma formation in past experiments on conductive samples interacting with electron bunches shorter than 10-13 seconds. Furthermore, relativistic momentum leads to copious tunneling of electron gas across the surface, which then crunches inside the tube. Relativistic effects along with large, localized electron density variations underlying these modes necessitate kinetic approach to theoretical and computational modeling. Kinetic model presented here demonstrates experimental viability of observing tens of gigavolts per meter plasmonic fields excited by matching readily available electron beams to plasmons in semiconductors with 1018cm-3 free electron density, and paves the way for Petavolts per meter plasmonics.

42 ENGINEERING↗

DOE OSTI2022

Pauling’s rules for oxide-based minerals: A re-examination based on quantum mechanical constraints and modern applications of bond-valence theory to Earth materials

Since their introduction in 1929, Pauling’s five rules have been used by scientists from many disciplines to rationalize and predict stable arrangements of atoms and coordination polyhedra in crystalline solids; amorphous materials such as silicate glasses and melts; nanomaterials, poorly crystalline solids; aqueous cation and anion complexes; and sorption complexes at mineral-aqueous solution interfaces. The predictive power of these simple yet powerful rules was challenged recently by George et al. (2020), who performed a statistical analysis of the performance of Pauling’s five rules for about 5000 oxide crystal structures. They concluded that only 13% of the oxides satisfy the last four rules simultaneously and that the second rule has the most exceptions. They also found that Pauling’s first rule is satisfied for only 66% of the coordination environments tested and concluded that no simple rule linking ionic radius to coordination environment will be predictive due to the variable quality of univalent radii. We address these concerns and discuss quantum mechanical calculations that complement Pauling’s rules, particularly his first (radius sum and radius ratio rule) and second (electrostatic valence rule) rules. We also present a more realistic view of the bonded radii of atoms, derived by determining the local minimum in the electron density distribution measured along trajectories between bonded atoms known as bond paths, i.e., the bond critical point (rc). Electron density at the bond critical point is a quantum mechanical observable that correlates well with Pauling bond strength. Moreover, a metal atom in a polyhedron has as many bonded radii as it has bonded interactions, resulting in metal and O atoms that may not be spherical. O atoms, for example, are not spherical in many oxide-based crystal structures. Instead, the electron density of a bonded oxygen is often highly distorted or polarized, with its bonded radius decreasing systematically from ~1.38 Å when bonded to highly electropositive atoms like sodium to 0.64 Å when bonded to highly electronegative atoms like nitrogen. Bonded radii determined for metal atoms match the Shannon (1976) radii for more electropositive atoms, but the match decreases systematically as the electronegativities of the M atoms increase. As a result, significant departures from the radius ratio rule in the analysis by George et al. (2020) is not surprising. We offer a modified, more fundamental version of Pauling’s first rule and demonstrate that the second rule has a one-to-one connection between the electron density accumulated between the bonded atoms at the bond critical point and the Pauling bond strength of the bonded interaction. Pauling’s second rule implicitly assumes that bond strength is invariant with bond length for a given pair of bonded atoms. Many studies have since shown that this is not the case, and Brown and Shannon (1973) developed an equation and a set of parameters to describe the relation between bond length and bond strength, now redefined as bond valence to avoid confusion with Pauling bond-strength. Brown (1980) used the valence-sum rule, together with the path rule and the valence-matching principle, as the three axioms of bond-valence theory (BVT), a powerful method for understanding many otherwise elusive aspects of crystals and also their participation in dynamic processes. We show how a priori bond-valence calculations can predict unstrained bond-lengths and how bond-valence mapping can locate low-Z atoms in a crystal structure (e.g., Li) or examine possible diffusion pathways for atoms through crystal structures. In addition, we briefly discuss Pauling’s third, fourth, and fifth rules, the first two of which concern the sharing of polyhedron elements (edges and faces) and the common instability associated with structures in which a polyhedron shares an edge or face with another polyhedron and contains high-valence cations. The olivine [α-(MgxFe1–x)2SiO4] crystal structure is used to illustrate the distortions from hexagonal close-packing of O atoms caused by metal-metal repulsion across shared polyhedron edges. We conclude by discussing several applications of BVT to Earth materials, including the use of BVT to: (1) locate H+ ions in crystal structures, including the location of protons in the crystal structures of nominally anhydrous minerals in Earth’s mantle; (2) determine how strongly bonded (usually anionic) structural units interact with weakly bonded (usually cationic) interstitial complexes in complex uranyl-oxide and uranyl-oxysalt minerals using the valence-matching principle; (3) calculate Lewis acid strengths of cations and Lewis base strengths of anions; (4) determine how (H2O) groups can function as bond-valence transformers by dividing one bond into two bonds of half the bond valence; (5) help characterize products of sorption reactions of aqueous cations (e.g., Co2+ and Pb2+) and oxyanions [e.g., selenate (Se6+O4)2- and selenite (Se4+O3)2-] at mineral-aqueous solution interfaces and the important role of protons in these reactions; and (6) help characterize the local coordination environments of highly charged cations (e.g., Zr4+, Ti4+, U4+, U5+, and U6+) in silicate glasses and melts.

Geochemistry & Geophysics↗

NASA NTRS1997

Physics of Boundaries and their Interactions in Space Plasmas

This report describes the work done by SciberNet, Inc. during the month of October. We are working on the further refinement of the model used in our large-scale hybrid simulations of the magnetopause. Specifically, we are experimenting with several ways of modeling the effects of cold magnetospheric ions into our simulations. In addition, we are preparing two presentations for the upcoming Fall AGU highlighting the results of these simulations. We have also made progress in our development of a new kinetic linear code which we are using to study the linear properties of the Kelvin-Helmholtz instability at the magnetopause. We have extended the code from the electrostatic limit to the fully electromagnetic regime and are currently in the process of debugging and testing the code. Finally, we have made several test runs with our 2-D hybrid code for the magnetopause. The inflow-outflow boundary conditions are working properly. However, there are issues related to the setup and evolution of the original equilibrium that we are still trying to resolve. Finally, we are preparing several presentations for the upcoming Fall AGU.

Omidi, Nojan↗

DOE OSTI2024

Transport from electron-scale turbulence in toroidal magnetic confinement devices

Plasma transport driven by turbulence ultimately determines the energy confinement performance of controlled fusion devices regardless of their confinement schemes and configurations. A large variety of plasma instabilities have been proposed for driving turbulence responsible for anomalous plasma transport beyond classical/neoclassical transport due to collisions. Although ion-scale turbulence usually dominates due to its large eddy size and saturation level, electron-scale turbulence has been recognized to be important in regions where ion-scale turbulence is suppressed (e.g., in internal transport barrier and in spherical tokamak H-mode plasmas) or is close to marginality. Electron-scale turbulence has been shown to nonlinearly interact with ion-scale turbulence, which modifies the dynamics of both and affects the resulting plasma transport, particularly when ion-scale instability is weakly driven. In this review paper, we focus on electron-scale turbulence that is believed to operate in magnetically confinement fusion devices and aim to provide a review of theoretical, numerical, and experimental developments in understanding electron-scale turbulence and its role in driving anomalous plasma turbulence. In particular, we focus on the electrostatic electron temperature gradient (ETG) mode which is the most widely recognized plasma instability underlying electron-scale turbulence observed in magnetically confined plasmas. Finally, we note that there are other less studied instabilities that might be responsible for observed electron-scale turbulence, most notably ubiquitous mode, and short-wavelength ion temperature gradient (SWITG) mode, which will be briefly touched on in this review.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Quantum memory node based on a semiconductor double quantum dot in a laser-controlled optical resonator

The concept of a quantum node consisting of a memory qubit and a frequency convertor is proposed and analysed. The memory qubit is presented by a semiconductor four-level double quantum dot (DQD) placed in an optical microresonator (MR). The DQD contains an electron in the quantised part of the conduction band and the MR can be populated by a certain number of photons. The DQD and MR states are controlled be applying the laser and electrostatic fields. The difference between the telecommunication frequency of the photon (transport qubit) supplied to the system through a waveguide and the frequency of the electronic transition in the DQD is compensated for using an auxiliary element, i.e. a frequency convertor based on a single quantum dot (QD). This design allows the electron – photon state of the hybrid system to be controlled by an appropriate variation of the field parameters and the switching between resonance and nonresonance DQD and MR interaction regimes. As an example, a GaAs DQD placed in a microdisk MR is studied. A numerical technique for modelling an optical spectrum of a microdisk MR with an additional layer (AL) deposited on its surface is developed. Using this technique, the effect of the AL on the MR eigenmode properties is investigated and the possibility of tuning its frequency to the QD electronic transition frequency by depositing an AL on the disk surface is demonstrated. (quantum memory)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Atomic-scale determination of spontaneous magnetic reversal in oxide heterostructures

Interfaces between transition metal oxides are known to exhibit emerging electronic and magnetic properties. Here we report intriguing magnetic phenomena for La 2/3 Sr 1/3 MnO 3 films on an SrTiO 3 (001) substrate (LSMO/STO), where the interface governs the macroscopic properties of the entire monolithic thin film. The interface is characterized on the atomic level utilizing scanning transmission electron microscopy and electron energy loss spectroscopy (STEM-EELS), and density functional theory (DFT) is employed to elucidate the physics. STEM-EELS reveals mixed interfacial stoichiometry, subtle lattice distortions, and oxidation-state changes. Magnetic measurements combined with DFT calculations demonstrate that a unique form of antiferromagnetic exchange coupling appears at the interface, generating a novel exchange spring-type interaction that results in a remarkable spontaneous magnetic reversal of the entire ferromagnetic film, and an inverted magnetic hysteresis, persisting above room temperature. Formal oxidation states derived from electron spectroscopy data expose the fact that interfacial oxidation states are not consistent with nominal charge counting. The present work demonstrates the necessity of atomically resolved electron microscopy and spectroscopy for interface studies. Theory demonstrates that interfacial nonstoichiometry is an essential ingredient, responsible for the observed physical properties. The DFT-calculated electrostatic potential is flat in both the LSMO and STO sides (no internal electric field) for both Sr-rich and stoichiometric interfaces, while the DFT-calculated charge density reveals no charge transfer/accumulation at the interface, indicating that oxidation-state changes do not necessarily reflect charge transfer and that the concept of polar mismatch is not applicable in metal−insulator polar−nonpolar interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Final Technical Report

This report highlights of the last 3 years research. Discovery that one-layer (1L) epitaxial graphene plus one carbon interfacial buffer layer (BfL) , both grown by sublimation on SiC(0001), present a stiffness upon indentation similar/larger than bulk diamond and resist to perforation by a diamond indenter. Discovery of an sp 2 - sp 3 phase transformation upon indentation at room temperature of 1L+BfL epitaxial graphene on SiC, the new ultra-hard, ultra-stiff and insulating sp 3 phase was named Diamene . Demonstration of Å-Indentation (ÅI) measurements to measure the stiffness (up to 1 TPa) of ultra-thin (down to 1 atomic layer) films on substrates. First measurement by ÅI of the stiffness of Q-Carbon nano-filaments. Discovery of an oscillatory behavior in friction forces and work function values for even and odd number of layers in polycrystalline MoS 2 films, associated to the oscillatory piezoelectricity of the grains . Demonstration that monolayer MoS 2 can efficiently screen the vdW interaction of the underlying substrate with external systems. Identification of SiC buried terraces and graphene number of layers in a continuous film of epitaxial graphene on SiC by machine learning algorithms. New understanding of defects formation in monolayer MoS 2 . Demonstration of a new method based on thermal scanning probe lithography (t-SPL) for patterning electrodes on 2D materials overcoming EBL limitations . Demonstration of t-SPL for patterning nanoscale magnetic quantum waveguides . New understanding of how charged nanoparticles electrostatically assemble in 1D .

77 NANOSCIENCE AND NANOTECHNOLOGY↗