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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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DOE OSTI2021

Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges

Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state-of-the-art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

Global optimization, Chemical clusters, Artificial↗
DOE OSTI2020

In situ liquid SIMS analysis of uranium oxide

Trace analysis of nuclear materials in solid particles collected in the environment or particles in liquid slurry generated in nuclear material manufacturing processes can pinpoint elemental, organic, and isotopic signatures of nuclear fuel cycle activities and processes. Such information can support nuclear safeguards programs by increasing our ability to detect undeclared nuclear materials, routine activities for safeguarding at declared facilities, and illicit activities. However, trace radioactive material analysis in liquids and slurries is challenging using bulk approaches. For example, one drawback of sensitive analysis such as inductively coupled plasma mass spectrometry (ICP-MS) is that sample is consumed or destroyed as a result of the technical approach. We developed a vacuum compatible microfluidic interface to enable surface analysis of liquids and liquid-solid interactions using time-of-flight secondary ion mass spectrometry (ToF-SIMS). In this work, we illustrate initial results of liquid standards containing uranium using in situ liquid SIMS. Specifically a series of diluted uranium standards used for ICPMS analysis were studied and the limit of detection was estimated. Since the liquid SIMS analysis is almost nondestructive, the same sample can be analyzed by other more destructive approaches afterwards or saved for future references. Consequently, multimodal analysis is possible. Our results demonstrate that in situ liquid SIMS can be used as a new approach to analyze radioactive materials in liquid and slurry forms of relevance to the IAEA safeguards missions.

In situ liquid ToF-SIMS, uranium, limit of detecti↗
DOE OSTI2022

Metrics as tools for bridging climate science and applications

In climate science and applications, the term “metric” is used to describe the distillation of complex, multifaceted evaluations to summarize the overall quality of a model simulation, or other data product, and/or as a means to quantify some response to climate change. Metrics provide insights into the fidelity of processes and outcomes from climate models and can assist with both differentiating models' representation of variables or processes and informing whether models are “fit for purpose.” Metrics can also provide a valuable reference point for co-production of knowledge between climate scientists and climate impact practitioners. Although continued metric developments enable model developers to better understand the impacts of decisions made in the model design process, metrics also have implications for the characterization of uncertainty and facilitating analyses of underlying physical processes. As a result, comprehensive evaluation with multiple metrics enhances usability of climate information by both scientific and stakeholder communities. Here, this paper presents examples of insights gained from the development and appropriate use of metrics, and provides examples of how metrics can be used to engage with stakeholders and inform decision-making.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The light-ray OPE and conformal colliders

We derive a nonperturbative, convergent operator product expansion (OPE) for null-integrated operators on the same null plane in a CFT. The objects appearing in the expansion are light-ray operators, whose matrix elements can be computed by the generalized Lorentzian inversion formula. For example, a product of average null energy (ANEC) operators has an expansion in the light-ray operators that appear in the stress-tensor OPE. An important application is to collider event shapes. The light-ray OPE gives a nonperturbative expansion for event shapes in special functions that we call celestial blocks. As an example, we apply the celestial block expansion to energy-energy correlators in N = 4 Super Yang-Mills theory. Using known OPE data, we find perfect agreement with previous results both at weak and strong coupling, and make new predictions at weak coupling through 4 loops (NNNLO).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Inconsistency of islands in theories with long-range gravity

In ordinary gravitational theories, any local bulk operator in an entanglement wedge is accompanied by a long-range gravitational dressing that extends to the asymptotic part of the wedge. Islands are the only known examples of entanglement wedges that are disconnected from the asymptotic region of spacetime. In this paper, we show that the lack of an asymptotic region in islands creates a potential puzzle that involves the gravitational Gauss law, independently of whether or not there is a non-gravitational bath. In a theory with long-range gravity, the energy of an excitation localized to the island can be detected from outside the island, in contradiction with the principle that operators in an entanglement wedge should commute with operators from its complement. In several known examples, we show that this tension is resolved because islands appear in conjunction with a massive graviton. We also derive some additional consistency conditions that must be obeyed by islands in decoupled systems. Our arguments suggest that islands might not constitute consistent entanglement wedges in standard theories of massless gravity where the Gauss law applies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Constraints on a massive double-copy and applications to massive gravity

We propose and study a BCJ double-copy of massive particles, showing that it is equivalent to a KLT formula with a kernel given by the inverse of a matrix of massive bi-adjoint scalar amplitudes. For models with a uniform non-zero mass spectrum we demonstrate that the resulting double-copy factors on physical poles and that up to at least 5-particle scattering, color-kinematics duality satisfying numerators always exist. For the scattering of 5 or more particles, the procedure generically introduces spurious singularities that must be cancelled by imposing additional constraints. When massive particles are present, color-kinematics duality is not enough to guarantee a physical double-copy. As an example, we apply the formalism to massive Yang-Mills and show that up to 4-particle scattering the double-copy construction generates physical amplitudes of a model of dRGT massive gravity coupled to a dilaton and a two-form with dilaton parity violating couplings. We show that the spurious singularities in the 5-particle double-copy do not cancel in this example, and the construction fails to generate physically sensible amplitudes. We conjecture sufficient constraints on the mass spectrum, which in addition to massive BCJ relations, guarantee the absence of spurious singularities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Lepton-flavor-violating ALPs at the Electron-Ion Collider: a golden opportunity

Axion-like particles (ALPs) arise in a variety of theoretical contexts and can, in general, mediate flavor violating interactions and parity non-conservation. We consider lepton flavor violating ALPs with GeV scale or larger masses which may, for example, arise in composite dark sector models. We show that a future Electron-Ion Collider (EIC) can uncover or constrain such ALPs via processes of the type e A Z → τ A Z a, where A Z is a nucleus of charge Z and a is an ALP in the range m τ ≤ m a ≲ 20 GeV. The production of the ALP can have a large Z 2 enhancement from low Q 2 electromagnetic scattering of the electron from a heavy ion. Using the gold nucleus (Z = 79) as an example, we show that the EIC can explore e – τ flavor violation, mediated by GeV-scale ALPs, well beyond current limits. Importantly, the EIC reach for this interaction is not sensitive to the lepton-flavor conserving ALP couplings, whose possible smallness can render searches using τ decays ineffective. We also discuss how the EIC electron beam polarization can provide a powerful tool for investigating parity violating ALPs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

New heavenly double copies

The double copy relates scattering amplitudes and classical solutions in Yang-Mills theory, gravity, and related field theories. Previous work has shown that this has an explicit realisation in self-dual YM theory, where the equation of motion can be written in a form that maps directly to Plebański’s heavenly equation for self-dual gravity. The self-dual YM equation involves an area-preserving diffeomorphism algebra, two copies of which appear in the heavenly equation. In this paper, we show that this construction is a special case of a wider family of heavenly-type examples, by (i) performing Moyal deformations, and (ii) replacing the area-preserving diffeomorphisms with a less restricted algebra. As a result, we obtain a double-copy interpretation for hyper-Hermitian manifolds, extending the previously known hyper-Kähler case. We also introduce a double-Moyal deformation of the heavenly equation. The examples where the construction of Lax pairs is possible are manifestly consistent with Ward’s conjecture, and suggest that the classical integrability of the gravity-type theory may be guaranteed in general by the integrability of at least one of two gauge-theory-type single copies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Repulsive black holes and higher-derivatives

In two-derivative theories of gravity coupled to matter, charged black holes are self-attractive at large distances, with the force vanishing at zero temperature. However, in the presence of massless scalar fields and four-derivative corrections, zero-temperature black holes no longer need to obey the no-force condition. In this paper, we show how to calculate the long-range force between such black holes. We develop an efficient method for computing the higher-derivative corrections to the scalar charges when the theory has a shift symmetry, and compute the resulting force in a variety of examples. We find that higher-derivative corrected black holes may be self-attractive or self-repulsive, depending on the value of the Wilson coefficients and the VEVs of scalar moduli. Indeed, we find black hole solutions which are both superextremal and self-attractive. Furthermore, we present examples where no choice of higher-derivative coefficients allows for self-repulsive black hole states in all directions in charge space. This suggests that, unlike the Weak Gravity Conjecture, which may be satisfied by the black hole spectrum alone, the Repulsive Force Conjecture requires additional constraints on the spectrum of charged particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

On time-dependent backgrounds in 1 + 1 dimensional string theory

In perturbative string theory, one is generally interested in asymptotic observables, such as the S-matrix in flat spacetime, and boundary correlation functions in anti-de Sitter spacetime. However, there are backgrounds in which such observables do not exist. We study examples of such backgrounds in 1 + 1 dimensional string theory. In these examples, the Liouville wall accelerates and can become spacelike in the past and/or future. When that happens, the corresponding null infinity, at which the standard scattering states are defined, is shielded by the Liouville wall. We compute scattering and particle production amplitudes in these backgrounds in the region in parameter space where the wall remains timelike, and discuss the continuation of this picture to the spacelike regime. We also discuss the physics from the point of view of the dynamics of free fermions in backgrounds with a time-dependent Fermi surface.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Consistent truncations and dualities

Recent progress in generalised geometry and extended field theories suggests a deep connection between consistent truncations and dualities, which is not immediately obvious. A prime example is generalised Scherk-Schwarz reductions in double field theory, which have been shown to be in one-to-one correspondence with Poisson-Lie T-duality. Here we demonstrate that this relation is only the tip of the iceberg. Currently, the most general known classes of T-dualities (excluding mirror symmetry) are based on dressing cosets. But as we discuss, they can be further extended to the even larger class of generalised cosets. We prove that the latter give rise to consistent truncations for which the ansatz can be constructed systematically. Hence, we pave the way for many new examples of T-dualities and consistent truncations. The arising structures result in covariant tensors with more than two derivatives and we argue how they might be key to understand generalised T-dualities and consistent truncations beyond the leading two derivative level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

S -matrix positivity without Lorentz invariance: a case study

We investigate the analytic structure of scattering amplitudes in theories in which Lorentz invariance is spontaneously broken. We do so by computing and studying the S-matrix for a simple example: a superfluid described by a complex scalar with quartic interactions. The computation is confined to tree-level, for there are no absolutely stable single-particle states, though the lifetime can be made long by lowering the chemical potential. For the 2 → 2 amplitude in center-of-mass configurations, not only is crossing symmetry violated, there appears a tree level branch cut for unphysical kinematics. Its appearance is a consequence of non-analyticity in the dispersion relation. The branch point defines a new scale in the problem, which scales inversely with the chemical potential. In this example, even derivatives of the forward amplitude are positive while odd derivatives are negative. This pattern can be understood in a general way in the limit of a small chemical potential, or weak Lorentz breaking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Accelerating cosmology from Λ < 0 gravitational effective field theory

A large class of Λ < 0 cosmologies have big-bang/big crunch spacetimes with time-symmetric backgrounds and asymptotically AdS Euclidean continuations suggesting a possible holographic realization. We argue that these models generically have time-dependent scalar fields, and these can lead to realistic cosmologies at the level of the homogeneous background geometry, with an accelerating phase prior to the turnaround and crunch. We first demonstrate via explicit effective field theory examples that models with an asymptotically AdS Euclidean continuation can also exhibit a period of accelerated expansion without fine tuning. We then show that certain significantly more tuned examples can give predictions arbitrarily close to a ΛCDM model. Finally, we demonstrate via an explicit construction that the potentials of interest can arise from a superpotential, thus suggesting that these solutions may be compatible with an underlying supersymmetric theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Testing the scalar weak gravity conjecture in no-scale supergravity

We explore possible extensions of the Weak Gravity Conjecture (WGC) to scalar field theories. To avoid charged black hole remnants, the WGC requires the existence of a particle with a mass m ≤ gqM P , with charge q and U(1) gauge coupling g, allowing the decay to shed the black hole charge. Although there is no obvious problem that arises in the absence of a U(1) charge, it has been postulated that gravity must remain the weakest force even when extended to scalar interactions. Quantifying this conjecture may be done by comparing scalar and gravitational amplitudes, or as we advocate here by comparing scattering cross sections. In theories with non-trivial field space geometries, by working out examples with perturbation theory around arbitrary field values and performing tadpole resummations, we argue that the conjecture must be applied only at extrema of the scalar potential (when expressed in locally canonical coordinates). We consider several toy models in the context of no-scale supergravity and also consider examples of inflationary models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Axion domain walls, small instantons, and non-invertible symmetry breaking

Non-invertible global symmetry often predicts degeneracy in axion potentials and carries important information about the global form of the gauge group. When these symmetries are spontaneously broken they can lead to the formation of stable axion domain wall networks which support topological degrees of freedom on their worldvolume. Such non-invertible symmetries can be broken by embedding into appropriate larger UV gauge groups where small instanton contributions lift the vacuum degeneracy, and provide a possible solution to the domain wall problem. We explain these ideas in simple illustrative examples and then apply them to the Standard Model, whose gauge algebra and matter content are consistent with several possible global structures. Each possible global structure leads to different selection rules on the axion couplings, and various UV completions of the Standard Model lead to more specific relations. As a proof of principle, we also present an example of a UV embedding of the Standard Model which can solve the axion domain wall problem. The formation and annihilation of the long-lived axion domain walls can lead to observables, such as gravitational wave signals. Observing such signals, in combination with the axion coupling measurements, can provide valuable insight into the global structure of the Standard Model, as well as its UV completion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Wrapped fivebranes redux

The near-horizon region of Neveu-Schwarz fivebranes provides interesting examples of gauge/gravity duality. We revisit the structure of wrapped and/or intersecting fivebranes using the tools of null-gauged WZW models in worldsheet string theory, revealing the effective geometry of the fivebrane throat in a variety of examples. Variant gaugings yield linear dilaton fivebrane throats with AdS 3 caps, providing a wealth of information about the near-BPS structure of the corresponding spacetime CFT duals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Gravitational waves from an inflation triggered first-order phase transition

Large excursion of the inflaton field can trigger interesting dynamics. One important example is a first-order phase transition in a spectator sector which couples to the inflaton. Gravitational waves (GWs) from such a first-order phase transition during inflation, an example of an instantaneous source, have an oscillatory feature. In this work, we show that this feature is generic for a source in an era of accelerated expansion. We also demonstrate that the shape of the GW signal contains information about the evolution of the early universe following the phase transition. In particular, the slope of the infrared part of the GW spectrum is sensitive to the evolution of the Hubble parameter when the GW modes reenter the horizon after inflation. The slope of the profile of the intermediate oscillatory part and the ultraviolet part of the GW spectrum depend on the evolution of the Hubble parameter when the modes exit horizon during the inflation and when they reenter the horizon during the reheating. The ultraviolet spectrum also depends on the details of the dynamics of the phase transition. We consider the GW signal in several models of evolution during and after inflation, and compare them with the minimal scenario of quasi- de Sitter inflation followed by radiation domination after a fast reheating, and demonstrate that the shape of the GW can be used to distinguish them. In this way, the GW signal considered in this paper offers a powerful probe to the dynamics of the early universe which is otherwise difficult to explore directly through CMB, large scale structure, big bang nucleosynthesis (BBN), and other well-studied cosmological observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Non-invertible duality interfaces in field theories with exotic symmetries

In recent years, the concept of global symmetry has generalized considerably. Two dramatic examples of this generalization are the exotic symmetries that govern theories with fractons and non-invertible symmetries, which do not fuse according to a group law. Only recently has the interplay between these two been examined. In this paper, we provide further examples of the interplay in the XY plaquette model, XY cube model, 1+1 d theory with global dipole symmetry, and the 2+1 d Lifshitz theory. They are analogs of the duality symmetries in 2d CTFs and are constructed by first gauging a finite subgroup of the momentum symmetry on half of spacetime and then performing a duality transformation. We analyze the fusion rules of the symmetries and find that they are condensation defects from an analog of higher gauging exotic symmetries. We also address their dependence on the UV cutoff when relevant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗