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DOE OSTI2021

Automatic enhancement in 6D supergravity and F-theory models

We observe that in many F-theory models, tuning a specific gauge group G and matter content M under certain circumstances leads to an automatic enhancement to a larger gauge group G ' ⊂ G and matter content M ' ⊂ M . We propose that this is true for any theory G, M whenever there exists a containing theory G ' , M ' that cannot be Higgsed down to G, M . We give a number of examples including non-Higgsable gauge factors, nonabelian gauge factors, abelian gauge factors, and exotic matter. In each of these cases, tuning an F-theory model with the desired features produces either an enhancement or an inconsistency, often when the associated anomaly coefficient becomes too large. This principle applies to a variety of models in the apparent 6D supergravity swampland, including some of the simplest cases with U(1) and SU( N ) gauge groups and generic matter, as well as infinite families of U(1) models with higher charges presented in the prior literature, potentially ruling out all these apparent swampland theories.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1988

Acoustically excited heated jets. 1: Internal excitation

The effects of relatively strong upstream acoustic excitation on the mixing of heated jets with the surrounding air are investigated. To determine the extent of the available information on experiments and theories dealing with acoustically excited heated jets, an extensive literature survey was carried out. The experimental program consisted of flow visualization and flowfield velocity and temperature measurements for a broad range of jet operating and flow excitation conditions. A 50.8-mm-diam nozzle was used for this purpose. Parallel to the experimental study, an existing theoretical model of excited jets was refined to include the region downstream of the jet potential core. Excellent agreement was found between theory and experiment in moderately heated jets. However, the theory has not yet been confirmed for highly heated jets. It was found that the sensitivity of heated jets to upstream acoustic excitation varies strongly with the jet operating conditions and that the threshold excitation level increases with increasing jet temperature. Furthermore, the preferential Strouhal number is found not to change significantly with a change of the jet operating conditions. Finally, the effects of the nozzle exit boundary layer thickness appear to be similar for both heated and unheated jets at low Mach numbers.

Lepicovsky, J.↗

NASA NTRS1994

Three-dimensional numerical simulation of current collection by a probe in a magnetized plasma

A three-dimensional numerical model for current collection in a magnetized plasma is reported. The model is based on an electrostatic particle-in-cell code. The model yields self-consistent sheath structure including distributions of plasma and the electric potential around the body and the collection of electrons. The analytical theory of current collection by a body in a magnetized plasma yields an upper bound for the collected current determined by the conservation of energy and canonical angular momentum. The theory shows that the collected charged particles come from a cylindrical volume aligned with the magnetic shadow of the body; the maximum radius r(sub o) of this volume is determined by the body size, body potential, and the ambient magnetic field. This theory does not deal with the sheath structure around the body. The condition for the actual current to approach the upper-bound value has been a matter of debate. Our simulations reveal when and why the collected current becomes equal to its upper-bound value. Sheath size in the radial direction perpendicular to the axial ambient magnetic field is determined by the current-limiting radius r(sub o). Our simulation yields time-average current in good agreement with its upper bound. This feature of the current collection is explained as follows: Once electrons enter the sheath, some of them are freely accelerated perpendicular to the magnetic field because they are demagnetized by the large gradients in the perpendicular electric fields. Simulations show a large perpendicular acceleration, producing perpendicular energy as large as that determined by the potential on the body, especially in the region where perpendicular electric fields (E perpendicular) are the strongest. An analysis shows that the demagnetization of electrons occurs above a threshold potential on the body. This threshold condition follows from the breakdown of the adiabaticity of the electron dynamics inside the sheath.

Singh, Nagendra↗

DOE OSTI2021

A theory of localized excitations in supercooled liquids

Here, a new connection between the structure and dynamics in glass-forming liquids is presented. We show how the origin of spatially localized excitations, as defined by the dynamical facilitation (DF) theory, can be understood from a structure-based framework. This framework is constructed by associating excitation events in the DF theory to hopping events between energy minima in the potential energy landscape (PEL). By reducing the PEL to an equal energy well picture and applying a harmonic approximation, we develop a field theory to describe elastic fluctuations about inherent states, which are energy minimizing configurations of the PEL. We model an excitation as a shear transformation zone (STZ) inducing a localized pure shear deformation onto an inherent state. We connect STZs to T1 transition events that break the elastic bonds holding the local structure of an inherent state. A formula for the excitation energy barrier, denoted as J σ , is obtained as a function of inherent-state elastic moduli and the radial distribution function. The energy barrier from the current theory is compared to the one predicted by the DF theory where good agreement is found in various two-dimensional continuous poly-disperse atomistic models of glass formers. These results strengthen the role of structure and elasticity in driving glassy dynamics through the creation and relaxation of localized excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Accelerating Embedding Potential Optimization by Reconstructing the Pseudo-Valence Electron Density

Density functional embedding theory (DFET) enables use of electronic structure methods with higher accuracy than density functional theory in a local region, with applications thus far ranging from (photo/electro)catalysis to reactions in solution. DFET partitions a large collection of atoms into smaller groups that interact via a shared embedding (interaction) potential V emb , determined via functional optimization. The optimized effective potential (OEP) process used to optimize V emb is time-consuming and becomes a computational bottleneck due to sharp, oscillating features of V emb near nuclei. Here, similar to pseudopotential theory, by reconstructing electron densities used in the OEP process from smoother pseudo-valence-only (PVO) electron densities as proxies for total densities of the full system and subsystems, we can retain accuracy in the embedded electronic structure calculations while potentially reducing the overhead of V emb construction, within the projector augmented-wave (PAW) formalism. We explore three different chemical reactions as exemplars to test PVO–DFET, namely, H 2 dissociative adsorption on a Cu(111) surface, H 2 O adsorption on a Pt(111) surface, and aqueous [Ca 2+ –SO 4 2– ] ion-pair formation. The PVO approximation works well for all three systems with minimal loss of accuracy (∼10–70 meV error relative to the original exact-derivative (ED) approach) while accelerating V emb generation for the Cu and Pt systems respectively by 20× and 5×. Given proper numerical convergence parameters, the spatial distributions of differences between PVO- and ED-based V emb outside the core regions are small, explaining the exceptional agreement between the two approaches. Finally, we anticipate that this more efficient PVO–DFET approximation will be useful whenever computation of V emb is much more expensive than subsequent embedded high-level electron correlation calculations.

approximation↗

DOE OSTI2022

Asymptotic scalar field cosmology in string theory

Asymptotic (late-time) cosmology depends on the asymptotic (infinite-distance) limits of scalar field space in string theory. Such limits feature an exponentially decaying potential V ~ exp(–c$\phi$) with corresponding Hubble scale H ~ $\sqrt{{\dot{\phi}}^2+2V}$ ~ exp(–λ H$\phi$ ), and at least one tower of particles whose masses scale as m ~ exp(–λΦ), as required by the Distance Conjecture. In this paper, we provide evidence that these coefficients satisfy the inequalities $\sqrt{\left(d-1\right)/\left(d-2\right)}$ ≥ λ H ≥ λ lightest ≥ 1/$\sqrt{d-2}$ in d spacetime dimensions, where λ lightest is the λ coefficient of the lightest tower. This means that at late times, as the scalar field rolls to $\phi$ → ∞, the low-energy theory remains a d-dimensional FRW cosmology with decelerated expansion, the light towers of particles predicted by the Distance Conjecture remain at or above the Hubble scale, and both the strong energy condition and the dominant energy condition are satisfied.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Hydrodynamic theory of scrambling in chaotic long-range interacting systems

The Fisher-Kolmogorov-Petrovsky-Piskunov (FKPP) equation provides a mean-field theory of out-of-time-ordered commutators in locally interacting quantum chaotic systems at high energy density. In systems with power-law interactions, the corresponding fractional-derivative FKPP equation provides an analogous mean-field theory. However, the fractional FKPP description is potentially subject to strong quantum fluctuation effects, so it is not clear a priori if it provides a suitable effective description for generic chaotic systems with power-law interactions. Here, in this work, we study this problem using a model of coupled quantum dots with interactions decaying as 1/r α , where each dot hosts N degrees of freedom. The large-N limit corresponds to the mean-field description, while quantum fluctuations contributing to the OTOC can be modeled by 1/N corrections consisting of a cutoff function and noise. Within this framework, we show that the parameters of the effective theory can be chosen to reproduce the butterfly light cone scalings previously found for N=1 and generic finite N. In order to reproduce these scalings, the fractional index μ in the FKPP equation needs to be shifted from the naïve value of μ=2⁢α–1 to a renormalized value μ=2⁢α–2. We provide supporting analytic evidence for the cutoff model and numerical confirmation for the full fractional FKPP equation with cutoff and noise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1985

Calculation of pressure-broadened linewidths for CO in Ar

Calculations of the pressure-broadening cross sections of CO in Ar have been made within the infinite-order sudden (IOS) and coupled states (CS) quantum scattering approximations. Two intermolecular potentials were used, a pairwise additive atom-atom potential which has been employed previously in semiclassical (modified Anderson theory) studies of this system and one calculated ab initio within an electron gas formalism. Predictions from the two potentials generally agree within about 25 percent and bracket experimental values (except for some recent high temperature data obtained in shock tube experiments). The CS approximation appears to be quite accurate although computationally expensive. The much cheaper IOS approximation is accurate for the J = 0-1 line but does not properly predict the dependence on line number. The quantum results are also compared with earlier semiclassical values.

Green, S.↗

DOE OSTI2025

Geometry of soft scalars at one loop

We extend the soft theorems for scattering amplitudes of scalar effective field theories to one-loop order. Our analysis requires carefully accounting for the fact that the soft limit is not guaranteed to commute with evaluating IR-divergent loop integrals; new results for the soft limit of general scalar one-loop integrals are presented. The geometric soft theorem remains unmodified for any derivatively-coupled scalar effective field theory, and we conjecture that this statement holds to all orders. In contrast, the soft theorem receives nontrivial corrections in the presence of potential interactions, analogous to the case of non-Abelian gauge theories. We derive the universal leading-order correction to the scalar soft theorem arising from potential interactions at one loop. Explicit examples are provided that illustrate the general results.

differential and algebraic geometry↗

NASA NTRS1950

Linearized compressible-flow theory for sonic flight speeds

The partial differential equation for the perturbation velocity potential is examined for free-stream Mach numbers close to and equal to one. It is found that, under the assumptions of linearized theory, solutions can be found consistent with the theory for lifting-surface problems both in stationary three-dimensional flow and in unsteady two-dimensional flow. Several examples are solved including a three dimensional swept-back wing and two dimensional harmonically-oscillating wing, both for a free stream Mach number equal to one. Momentum relations for the evaluation of wave and vortex drag are also discussed. (author)

Heaslet, Max A↗

DOE OSTI2026

A theoretical study of solid solution strengthening in the refractory medium entropy alloy Nb 45 Ta 25 Ti 15 Hf 15

The refractory medium-entropy alloy (RMEA) Nb 45 Ta 25 Ti 15 Hf 15 exhibits exceptional tensile ductility and fracture toughness at ambient temperature, but its engineering applications are limited by a lack of high temperature strength. Using a machine-learning interatomic potential (MLIP) with near-density functional theory (DFT) accuracy, we conducted molecular dynamics (MD) and statics simulations of the behavior of dislocations with both screw and edge characters. We also analyze experimentally measured yield strengths using the Rao-Suzuki model and the Maresca-Curtin model modified to include a temperature-dependent shear modulus and a bulk modulus-dependent misfit volume, thereby uncovering the mechanisms underlying the yielding of this RMEA. Compared with the published experimental yield strength, the models parameterized by the MLIP effectively reproduce the experimental results over a wide temperature range. The models and MD simulations indicate that yielding is governed by screw dislocations, with dipole dragging as the dominant mechanism. In MD simulations, we observed a potential softening mechanism not considered by the Rao-Suzuki screw model: slow migration of interstitial jogs along the dislocation core, which could lead to the annihilation of vacancy and interstitial jog pairs by their combination.

BCC complex concentrated alloys↗

DOE OSTI2020

Surface Charge and Electrostatic Spin Crossover Effects in CoN 4 Electrocatalysts

Carbon materials doped with nitrogen and 3d transition metals have attracted a great deal of interest for catalyzing electrochemical reactions such as water splitting, oxygen reduction, and carbon dioxide reduction. Here, we employed density functional theory to study Co–N-doped carbon as electrocatalysts for the oxygen reduction and oxygen evolution reactions. Specifically, we investigated the interplay among adsorption energies, the spin state of the CoN 4 active center, and the applied potential. We found that adsorption energies strongly depend on both the applied potential and the spin state of the Co center. Furthermore, spin state transitions induced by the applied potential also play an important role in determining the adsorption energies. Here, this effect originates from a different potential of zero charge and capacitance of each spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Sensitivity to dark sector scales from gravitational wave signatures

We consider gravitational sound wave signals produced by a first-order phase transition in a theory with a generic renormalizable thermal effective potential of power law form. We find the frequency and amplitude of the gravitational wave signal can be related in a straightforward manner to the parameters of the thermal effective potential. This leads to a general conclusion; if the mass of the dark Higgs is less than 1% of the dark Higgs vacuum expectation value, then the gravitational wave signal will be unobservable at all upcoming and planned gravitational wave observatories. Although the understanding of gravitational wave production at cosmological phase transitions is still evolving, we expect this result to be robust.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Physics-based compact modeling of electro-thermal memristors: Negative differential resistance, local activity, and non-local dynamical bifurcations

Leon Chua's Local Activity theory quantitatively relates the compact model of an isolated nonlinear circuit element, such as a memristor, to its potential for desired dynamical behaviors when externally coupled to passive elements in a circuit. However, the theory's use has often been limited to potentially unphysical toy models and analyses of small-signal linear circuits containing pseudo-elements (resistors, capacitors, and inductors), which provide little insight into required physical, material, and device properties. Furthermore, the Local Activity concept relies on a local analysis and must be complemented by examining dynamical behavior far away from the steady-states of a circuit. In this work, we review and study a class of generic and extended one-dimensional electro-thermal memristors (i.e., temperature is the sole state variable), re-framing the analysis in terms of physically motivated definitions and visualizations to derive intuitive compact models and simulate their dynamical behavior in terms of experimentally measurable properties, such as electrical and thermal conductance and capacitance and their derivatives with respect to voltage and temperature. Within this unified framework, we connect steady-state phenomena, such as negative differential resistance, and dynamical behaviors, such as instability, oscillations, and bifurcations, through a set of dimensionless nonlinearity parameters. In particular, we reveal that the reactance associated with electro-thermal memristors is the result of a phase shift between oscillating current and voltage induced by the dynamical delay and coupling between the electrical and thermal variables. We thus, demonstrate both the utility and limitations of local analyses to understand non-local dynamical behavior. Critically for future experimentation, the analyses show that external coupling of a memristor to impedances within modern sourcing and measurement instruments can dominate the response of the total circuit, making it impossible to characterize the response of an uncoupled circuit element for which a compact model is desired. However, these effects can be minimized by proper understanding of the Local Activity theory to design and utilize purpose-built instruments.

Brown, Timothy D. (ORCID:0000000347068355)↗

DOE OSTI2020

Proton-coupled electron transfer across benzimidazole bridges in bioinspired proton wires

Designing molecular platforms for controlling proton and electron movement in artificial photosynthetic systems is crucial to efficient catalysis and solar energy conversion. The transfer of both protons and electrons during a reaction is known as proton-coupled electron transfer (PCET) and is used by nature in myriad ways to provide low overpotential pathways for redox reactions and redox leveling, as well as to generate bioenergetic proton currents. Herein, we describe theoretical and electrochemical studies of a series of bioinspired benzimidazole-phenol (BIP) derivatives and a series of dibenzimidazole-phenol (BI 2 P) analogs with each series bearing the same set of terminal proton-accepting (TPA) groups. The set of TPAs spans more than 6 pK a units. These compounds have been designed to explore the role of the bridging benzimidazole(s) in a one-electron oxidation process coupled to intramolecular proton translocation across either two (the BIP series) or three (the BI 2 P series) acid/base sites. These molecular constructs feature an electrochemically active phenol connected to the TPA group through a benzimidazole-based bridge, which together with the phenol and TPA group form a covalent framework supporting a Grotthuss-type hydrogen-bonded network. Infrared spectroelectrochemistry demonstrates that upon oxidation of the phenol, protons translocate across this well-defined hydrogen-bonded network to a TPA group. The experimental data show the benzimidazole bridges are non-innocent participants in the PCET process in that the addition of each benzimidazole unit lowers the redox potential of the phenoxyl radical/phenol couple by 60 mV, regardless of the nature of the TPA group. Using a series of hypothetical thermodynamic steps, density functional theory calculations correctly predicted the dependence of the redox potential of the phenoxyl radical/phenol couple on the nature of the final protonated species and provided insight into the thermodynamic role of dibenzimidazole units in the PCET process. This information is crucial for developing molecular “dry proton wires” with these moieties, which can transfer protons via a Grotthuss-type mechanism over long distances without the intervention of water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Vertical gradients in the theory of radio aurora.

Study of vertical density gradients as a potential source of irregularities responsible for radio aurorae and as a possible cause that might modify the aspect sensitivity of radio-auroral reflections coming from two-stream instability irregularities. Both of these effects are examined in a single calculation which incorporates vertical gradients into the two-stream instability theory of Farley (1963).

Moorcroft, D. R.↗

NASA NTRS2012

Design of a Laboratory Hall Thruster with Magnetically Shielded Channel Walls, Phase III: Comparison of Theory with Experiment

A proof-of-principle effort to demonstrate a technique by which erosion of the acceleration channel in Hall thrusters of the magnetic-layer type can be eliminated has been completed. The first principles of the technique, now known as "magnetic shielding," were derived based on the findings of numerical simulations in 2-D axisymmetric geometry. The simulations, in turn, guided the modification of an existing 6-kW laboratory Hall thruster. This magnetically shielded (MS) thruster was then built and tested. Because neither theory nor experiment alone can validate fully the first principles of the technique, the objective of the 2-yr effort was twofold: (1) to demonstrate in the laboratory that the erosion rates can be reduced by >order of magnitude, and (2) to demonstrate that the near-wall plasma properties can be altered according to the theoretical predictions. This paper concludes the demonstration of magnetic shielding by reporting on a wide range of comparisons between results from numerical simulations and laboratory diagnostics. Collectively, we find that the comparisons validate the theory. Near the walls of the MS thruster, theory and experiment agree: (1) the plasma potential has been sustained at values near the discharge voltage, and (2) the electron temperature has been lowered by at least 2.5-3 times compared to the unshielded (US) thruster. Also, based on carbon deposition measurements, the erosion rates at the inner and outer walls of the MS thruster are found to be lower by at least 2300 and 1875 times, respectively. Erosion was so low along these walls that the rates were below the resolution of the profilometer. Using a sputtering yield model with an energy threshold of 25 V, the simulations predict a reduction of ~600 at the MS inner wall. At the outer wall ion energies are computed to be below 25 V, for which case we set the erosion to zero in the simulations. When a 50-V threshold is used the computed ion energies are below the threshold at both sides of the channel. Uncertainties, sensitivities and differences between theory and experiment are also discussed.

plasma simulations↗

DOE OSTI2025

TCC in the interior of moduli space and its implications for the string landscape and cosmology

We consider the classical Friedmann-Robertson-Walker solutions that describe a universe undergoing a transition from an accelerating expansion phase in the past to an eternal decelerating expansion phase in the future, driven by a scalar field evolving in a potential energy landscape. We show that any solution for which the accelerating phase violates the Trans-Planckian Censorship Conjecture (TCC), even in the interior of moduli space, never approaches the asymptotic vacuum with zero particles. Based on the assumption that the effective field theory must be valid for the vacuum on the asymptotic boundary, as motivated by holography and string theory, we argue that (multi-field) scalar potentials with such solutions are disallowed, thus strengthening the case for TCC. In particular, assuming the regularity of the future vacuum state in the string landscape, we derive results that imply a new set of highly-nonlinear constraints across the string landscape which in the absence of certain meta-stable vacua make realizing inflation impossible.

Cosmological models↗