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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 163 records · Page 9
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DOE OSTI2021

Drift kinetic theory of alpha transport by tokamak perturbations

We report that upcoming tokamak experiments fuelled with deuterium and tritium are expected to have large alpha particle populations. Such experiments motivate new attention to the theory of alpha particle confinement and transport. A key topic is the interaction of alpha particles with perturbations to the tokamak fields, including those from ripple and magnetohydrodynamic modes like Alfvén eigenmodes. These perturbations can transport alphas, leading to changed localization of alpha heating, loss of alpha power and damage to device walls. Alpha interaction with these perturbations is often studied with single-particle theory. In contrast, we derive a drift kinetic theory to calculate the alpha heat flux resulting from arbitrary perturbation frequency and periodicity (provided these can be studied drift kinetically). Novel features of the theory include the retention of a large effective collision frequency resulting from the resonant alpha collisional boundary layer, correlated interactions over many poloidal transits and finite orbit effects. Heat fluxes are considered for the example cases of ripple and the toroidal Alfvén eigenmode (TAE). The ripple heat flux is small. The TAE heat flux is significant and scales with the square of the perturbation amplitude, allowing the derivation of constraints on mode amplitude for avoidance of significant alpha depletion. A simple saturation condition suggests that TAEs in one upcoming experiment will not cause significant alpha transport via the mechanisms in this theory. However, saturation above the level suggested by the simple condition, but within numerical and experimental experience, which could be accompanied by the onset of stochasticity, could cause significant transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory

The interactions of hydrated ions with molecular and macromolecular solution and interface partners are strong on a chemical energy scale. Here we recount the foremost ab initio theory for the evaluation of the hydration free energies of ions, namely, quasi-chemical theory (QCT). We focus on anions, particularly halides but also the hydroxide anion, because they have been outstanding challenges for all theories. For example, this work supports understanding the high selectivity for F – over Cl – in fluoride-selective ion channels despite the identical charge and the size similarity of these ions. QCT is built by the identification of inner-shell clusters, separate treatment of those clusters, and then the integration of those results into the broader-scale solution environment. Recent work has focused on a close comparison with mass-spectrometric measurements of ion-hydration equilibria. We delineate how ab initio molecular dynamics (AIMD) calculations on ion-hydration clusters, elementary statistical thermodynamics, and electronic structure calculations on cluster structures sampled from the AIMD calculations obtain just the free energies extracted from the cluster experiments. That theory–experiment comparison has not been attempted before the work discussed here, but the agreement is excellent with moderate computational effort. This agreement reinforces both theory and experiment and provides a numerically accurate inner-shell contribution to QCT. The inner-shell complexes involving heavier halides display strikingly asymmetric hydration clusters. Asymmetric hydration structures can be problematic for the evaluation of the QCT outer-shell contribution with the polarizable continuum model (PCM). Nevertheless, QCT provides a favorable setting for the exploitation of PCM when the inner-shell material shields the ion from the outer solution environment. For the more asymmetrically hydrated, and thus less effectively shielded, heavier halide ions clustered with waters, the PCM is less satisfactory. We therefore investigate an inverse procedure in which the inner-shell structures are sampled from readily available AIMD calculations on the bulk solutions. This inverse procedure is a remarkable improvement; our final results are in close agreement with a standard tabulation of hydration free energies, and the final composite results are independent of the coordination number on the chemical energy scale of relevance, as they should be. Finally, a comparison of anion hydration structure in clusters and bulk solutions from AIMD simulations emphasize some differences: the asymmetries of bulk solution inner-shell structures are moderated compared with clusters but are still present, and inner hydration shells fill to slightly higher average coordination numbers in bulk solution than in clusters.

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

Quantum Embedding Theory for Strongly Correlated States in Materials

Quantum embedding theories are promising approaches to investigate strongly correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We present a detailed derivation of a quantum embedding theory recently introduced, which is based on the definition of effective Hamiltonians. The effect of the environment on a chosen active space is accounted for through screened Coulomb interactions evaluated using density functional theory. Importantly, the random phase approximation is not required, and the evaluation of virtual electronic orbitals is circumvented with algorithms previously developed in the context of calculations based on many-body perturbation theory. In addition, we generalize the quantum embedding theory to active spaces composed of orbitals that are not eigenstates of Kohn–Sham Hamiltonians. Finally, we report results for spin defects in semiconductors.

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

Multiple Operando Fields Can Identify a Predictive Mass Transport Theory in Electrolytes

An electrolyte transport theory connects its transport properties, evolution of spatiotemporal fields (e.g., concentration), and corresponding macroscopic current and voltage responses. Given this interconnection, the transport properties are typically inferred by analyzing the macroscopic response through the lens of a chosen electrolyte transport theory. Unfortunately, the same macroscopic measurements can be analyzed by using different theories to arrive at seemingly dissimilar properties that are inconsistent with each other. Here, we offer a resolution to this dilemma by analyzing multiple spatiotemporal (i.e., operando) fields for a given electrolyte. We show that predictive transport theory can analyze operando fields to estimate underlying transport properties and subsequently predict another operando field. A theory passing this test identifies meaningful transport properties such that the electrolyte behavior can be accurately predicted over a wide range of excitations, and is critical to property-based electrolyte screening and electrolyte discovery efforts.

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

Theory of Cation Solvation in the Helmholtz Layer of Li-Ion Battery Electrolytes

The solvation environments of Li + in conventional nonaqueous battery electrolytes, such as LiPF 6 in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize transport properties and solid electrolyte interphase (SEI) formation. Solvation environments in the compact electrical double layer (EDL) next to the electrode, also known as the Helmholtz layer, determine (partially) what species can react to form the SEI, with bulk solvation environments often being used as a proxy. Here, we develop and test a theory of cation solvation in the Helmholtz layer of nonaqueous Li-ion battery electrolytes. First, we validate the theory against bulk and diffuse EDL atomistic molecular dynamics (MD) simulations of LiPF 6 EC/EMC mixtures as a function of surface charge, where we find the theory can qualitatively capture the solvation environments. Next, we turn to the Helmholtz layer, where we find the main effect of the solvation structures next to the electrode is an apparent reduction in the number of binding sites between Li + and the solvents, again where we find reasonable agreement with our developed theory. Finally, by solving a simplified version of the theory, we find that the probability of Li + binding to each solvent remains equal to the bulk probability, suggesting that the bulk solvation environments are a reasonable place to start when understanding battery electrolytes. Our developed formalism can be parametrized from bulk MD simulations and used to predict the solvation environments in the Helmholtz layer through reducing the number of available coordination sites, which can be used to determine what could react and form the SEI.

Helmholtz↗
DOE OSTI2025

Spacetime pq theory for AC and DC electric power systems

The 50/60 Hz alternating current (AC) electric power has been the standard and most flexible energy source powering our modern societies for one and a half centuries since the war of the currents: AC versus direct current (DC). A reactive power concept that was introduced at the beginning of the AC power was very useful for circuit/system analysis, design, control, optimization, and ultimately for more efficient and stable generation, transmission, distribution, and consumption. The initial reactive power theory was based on single-phase sinusoidal AC power to capture inductive and capacitive power that yields to net-zero average power over one fundamental cycle. Soon it was expanded to non-sinusoidal AC power and finally to instantaneous three-phase AC power. However, these reactive power theories remain separate and limited to special cases and have never been consolidated and made valid to all cases. Today, more widespread adoption of power electronics and renewable energy is bringing back DC power into the electric grids. The reactive power concept has never been applied to DC power systems. There is no reactive power in DC power systems according to the existing reactive power theories. Do DC power systems really have no reactive power? Capacitors and inductors are widely used in DC just like in AC power systems. Are they not reactive power components? Why are they different from their AC counterparts? Furthermore, are batteries active or reactive power components? What about active devices like power converters (or inverters) with AC (or DC) on one side and DC (or AC) on the other? Do they generate or consume reactive power? Finally, what about AC and DC hybrid power systems? How to define reactive power in such a complex power system that has a multitude of loads, buses, and sources? Is there reactive power between any two loads, any two buses, or any two sources in a power system and what is the total reactive power in such a complex power system as a whole? As the motivation and goal of this paper to answer the above basic questions, to unify the existing AC reactive power theories and to ultimately provide theoretical and insightful guidance for system analysis, design, control, efficiency, optimization, and operation of complex power systems, a concept of spacetime (both spatial and temporal) active and reactive power (pq) theory—the spatiotemporal aspect of active and reactive power—is developed for both AC and DC power systems. The theoretical definitions and physical meanings of the spacetime reactive power will be developed, and real applications and thought experiments/cases/exercises will be explored and discussed. The developed mathematics to define the active (or real) and reactive (or imaginary) power— p and q respectively by dot (scalar) and cross (vector) products of multi-dimension spacetime vectors and time-space mapping principle/law can have some fundamental implications as well.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Theory of molecular emission power spectra. I. Macroscopic quantum electrodynamics formalism

In this work, we study the emission power spectrum of a molecular emitter with multiple vibrational modes in the framework of macroscopic quantum electrodynamics. The theory we present is general for a molecular spontaneous emission spectrum in the presence of arbitrary inhomogeneous, dispersive, and absorbing media. Moreover, the theory shows that the molecular emission power spectra can be decomposed into the electromagnetic environment factor and lineshape function. In order to demonstrate the validity of the theory, we investigate the lineshape function in two limits. In the incoherent limit (single molecules in a vacuum), the lineshape function exactly corresponds to the Franck–Condon principle. In the coherent limit (single molecules strongly coupled with single polaritons or photons) together with the condition of high vibrational frequency, the lineshape function exhibits a Rabi splitting, the spacing of which is exactly the same as the magnitude of exciton–photon coupling estimated by our previous theory [S. Wang et al., J. Chem. Phys. 151, 014105 (2019)]. Finally, we explore the influence of exciton–photon and electron–phonon interactions on the lineshape function of a single molecule in a cavity. The theory shows that the vibronic structure of the lineshape function does not always disappear as the exciton–photon coupling increases, and it is related to the loss of a dielectric environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Activated relaxation in supercooled monodisperse atomic and polymeric WCA fluids: Simulation and ECNLE theory

Here, we combine simulation and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to study the activated relaxation in monodisperse atomic and polymeric Weeks–Chandler–Andersen (WCA) liquids over a wide range of temperatures and densities in the supercooled regime under isochoric conditions. By employing novel crystal-avoiding simulations, metastable equilibrium dynamics is probed in the absence of complications associated with size polydispersity. Based on a highly accurate structural input from integral equation theory, ECNLE theory is found to describe well the simulated density and temperature dependences of the alpha relaxation time of atomic fluids using a single system-specific parameter, a c , that reflects the nonuniversal relative importance of local cage and collective elastic barriers. For polymer fluids, the explicit dynamical effect of local chain connectivity is modeled at the fundamental dynamic free energy trajectory level based on a different parameter, N c , that quantifies the degree of intramolecular correlation of bonded segment activated barrier hopping. For the flexible chain model studied, a physically intuitive value of N c ≈ 2 results in good agreement between simulation and theory. A direct comparison between atomic and polymeric systems reveals that chain connectivity can speed up activated segmental relaxation due to weakening of equilibrium packing correlations but can slow down relaxation due to local bonding constraints. The empirical thermodynamic scaling idea for the alpha time is found to work well at high densities or temperatures but fails when both density and temperature are low. The rich and subtle behaviors revealed from simulation for atomic and polymeric WCA fluids are all well captured by ECNLE theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Recent progress in the theory of bulk photovoltaic effect

The bulk photovoltaic effect (BPVE) occurs in solids with broken inversion symmetry and refers to DC generation due to uniform illumination, without the need of heterostructures or interfaces, a feature that is distinct from the traditional photovoltaic effect. Its existence has been demonstrated almost 50 years ago, but predictive theories only appeared in the last ten years, allowing for the identification of different mechanisms and the determination of their relative importance in real materials. It is now generally accepted that there is an intrinsic mechanism that is insensitive to scattering, called shift current, where first-principles calculations can now give highly accurate predictions. Another important but more extrinsic mechanism, called ballistic current, is also attracting a great deal of attention, but due to the complicated scattering processes, its numerical calculation for real materials is only made possible quite recently. In addition, an intrinsic ballistic current, usually referred to as injection current, will appear under circularly polarized light and has wide application in experiments. In this review, experiments that are pertinent to the theory development are reviewed, and a significant portion is devoted to discussing the recent progress in the theories of BPVE and their numerical implementations. As a demonstration of the capability of the newly developed theories, a brief review of the materials' design strategies enabled by the theory development is given. Finally, remaining questions in the BPVE field and possible future directions are discussed to inspire further investigations.

Dai, Zhenbang (ORCID:0000000333046008)↗
DOE OSTI2020

Soluble limit and criticality of fermions in $\mathbb Z_2$ gauge theories

Quantum information theory and strongly correlated electron systems share a common theme of macroscopic quantum entanglement. In both topological error correction codes and theories of quantum materials (spin liquid, heavy fermion and high-$T_c$ systems), entanglement is implemented by means of an emergent gauge symmetry. Inspired by these connections, in this paper we introduce a simple model for fermions moving in the deconfined phase of a $\mathbb Z_2$ gauge theory by coupling Kitaev's toric code to mobile fermions. This permits us to exactly solve the ground state of this system and map out its phase diagram. Reversing the sign of the plaquette term in the toric code permits us to tune the ground state between an orthogonal metal and an orthogonal semimetal in which gapless quasiparticles survive despite a gap in the spectrum of original fermions. The small-to-large Fermi surface transition between these two states occurs in a stepwise fashion with multiple intermediate phases. By using a diagrammatic technique, we are able to explore physics beyond the integrable point to examine various instabilities of the deconfined phase and to derive the critical theory at the transition between deconfined and confined phases. We outline how the fermionic toric code can be implemented as a quantum circuit, thus providing an important link between quantum materials and quantum information theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Flows in the space of interacting chiral boson theories

We study interacting theories of N left-moving and N ¯ right-moving Floreanini-Jackiw bosons in two dimensions. A parametrized family of such theories is shown to enjoy (nonmanifest) Lorentz invariance if and only if its Lagrangian obeys a flow equation driven by a function of the energy-momentum tensor. We discuss the canonical quantization of such theories along classical stress tensor flows, focusing on the case of the root- T T ¯ deformation, where we obtain perturbative results for the deformed spectrum in a certain large-momentum limit. In the special case N = N ¯ , we consider the quantum effective action for the root- T T ¯ -deformed theory by expanding around a general classical background, and we find that the one-loop contribution vanishes for backgrounds with constant scalar gradients. Our analysis can also be interpreted via dual U ( 1 ) Chern-Simons theories in three dimensions, which might be used to describe deformations of charged AdS 3 black holes or quantum Hall systems. Published by the American Physical Society 2024

Ebert, Stephen (ORCID:0000000154670155)↗
DOE OSTI2024

Momentum shift and on-shell recursion relation for electroweak theory

We study the all-line transverse (ALT) shift which we developed for on-shell recursion of amplitudes for particles of any mass. We discuss the validity of the shift for general theories of spin ≤1, and illustrate the connection between Ward identity and constructibility for massive spin-1 amplitude under the ALT shift. We apply the shift to the electroweak theory, and various four-point scattering amplitudes among electroweak gauge bosons and fermions are constructed. We show explicitly that the four-point gauge boson contact terms in massive electroweak theory automatically arise after recursive construction, independent of UV completion, and they automatically cancel the terms growing as (energy) 4 at high energy. We explore UV completion of the electroweak theory that cancels the remaining (energy) 2 terms and impose unitarity requirements to constrain additional couplings. The ALT shift framework allows consistent treatment in dealing with contact term ambiguities for renormalizable massive and massless theories, which we show can be useful in studying real-world amplitudes with massive spinors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Quark stars with 2.6 $M_\odot $ in a non-minimal geometry-matter coupling theory of gravity

This work analyses the hydrostatic equilibrium configurations of strange stars in a non-minimal geometry-matter coupling (GMC) theory of gravity. Those stars are made of strange quark matter, whose distribution is governed by the MIT equation of state. The non-minimal GMC theory is described by the following gravitational action: f(R,L) = R/2 + L + σRL, where R represents the curvature scalar, L is the matter Lagrangian density, and σ is the coupling parameter. When considering this theory, the strange stars become larger and more massive. In particular, when σ = 50 km 2 , the theory can achieve the 2.6 M ⊙ , which is suitable for describing the pulsars PSR J2215+5135 and PSR J1614-2230, and the mass of the secondary object in the GW190814 event. The 2.6 M ⊙ is a value hardly achievable in General Relativity, even considering fast rotation effects, and is also compatible with the mass of PSR J0952-0607 (M = 2.35 ± 0.17 M ⊙ ), the heaviest and fastest pulsar in the disk of the Milky Way, recently measured, supporting the possible existence of strange quark matter in its composition. The non-minimal GMC theory can also give feasible results to describe the macroscopical features of strange star candidates.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Comments on foliated gauge theories and dualities in 3+1d

We investigate the properties of foliated gauge fields and construct several foliated field theories in 3+1d that describe foliated fracton orders both with and without matter, including the recent hybrid fracton models. These field theories describe Abelian or non-Abelian gauge theories coupled to foliated gauge fields, and they fall into two classes of models that we call the electric models and the magnetic models. We show that these two classes of foliated field theories enjoy a duality. We also construct a model (using foliated gauge fields and an exactly solvable lattice Hamiltonian model) for a subsystem-symmetry protected topological (SSPT) phase, which is analogous to a one-form symmetry protected topological phase, with the subsystem symmetry acting on codimension-two subregions. We construct the corresponding gauged SSPT phase as a foliated two-form gauge theory. Some instances of the gauged SSPT phase are a variant of the X-cube model with the same ground state degeneracy and the same fusion, but different particle statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Field Theories for type-II fractons

We derive an effective field theory for a type-II fracton starting from the Haah code on the lattice. The effective topological theory is not given exclusively in terms of an action; it must be supplemented with a condition that selects physical states. Without the constraint, the action only describes a type-I fracton. The constraint emerges from a condition that cube operators multiply to the identity, and it cannot be consistently implemented in the continuum theory at the operator level, but only in a weaker form, in terms of matrix elements of physical states. Informed by these studies and starting from the opposite end, i.e., the continuum, we discuss a Chern-Simons-like theory that does not need a constraint or projector, and yet has no mobile excitations. Whether this continuum theory admits a lattice counterpart remains unanswered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Apparent fine tunings for field theories with broken space-time symmetries

We exhibit a class of effective field theories that have hierarchically small Wilson coefficients for operators that are not protected by symmetries but are not finely tuned. These theories possess bounded target spaces and vacua that break space-time symmetries. We give a physical interpretation of these theories as generalized solids with open boundary conditions. We show that these theories realize unusual RG flows where higher dimensional (seemingly irrelevant) operators become relevant even at weak coupling. Finally, we present an example of a field theory whose vacuum energy relaxes to a hierarchically small value compared to the UV cut-off.

Physics↗
DOE OSTI2022

The hitchhiker's guide to 4d $\mathcal{N}=2$ superconformal field theories

Superconformal field theory with \mathcal{N}=2 𝒩 = 2 supersymmetry in four dimensional spacetime provides a prime playground to study strongly coupled phenomena in quantum field theory. Its rigid structure ensures valuable analytic control over non-perturbative effects, yet the theory is still flexible enough to incorporate a large landscape of quantum systems. Here we aim to offer a guidebook to fundamental features of the 4d \mathcal{N}=2 𝒩 = 2 superconformal field theories and basic tools to construct them in string/M-/F-theory. The content is based on a series of lectures at the Quantum Field Theories and Geometry School in July 2020.

Akhond, Mohammad↗
DOE OSTI2020

Lattice Gauge Theory and Two Dimensional Quantum Gravity

We construct a two dimensional SU(2) lattice gauge theory containing a single adjoint scalar field which, when tuned to a critical point associated to spontaneous breaking of center symmetry, possesses a long distance effective theory which describes two dimensional quantum gravity. The metric is emergent in the theory and depends on the gauge fields with the diffeomorphism symmetry of the continuum metric theory arising from lattice gauge symmetry. Apart from the intrinsic interest in formulating gravity as a lattice gauge theory the construction holds some advantages over traditional numerical approaches eg. dynamical triangulations since it uses only conventional cubic lattices and Wilson gauge links.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗