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DOE OSTI2026

Constraints on long-range forces in de Sitter space

The representation theory of de Sitter space admits partially massless (PM) particles, but whether such particles can participate in consistent interacting theories remains unclear. We investigate the consistency of theories containing PM fields, particularly when these fields are coupled to gravity. Our strategy exploits the fact that PM fields correspond to partially conserved currents on the spacetime boundary, which generate symmetries. These symmetries place stringent constraints on correlation functions of charged operators, allowing us to test the consistency of a proposed bulk spectrum. When the assumed operator content violates these constraints, the corresponding bulk theory is ruled out. Applying this framework, we show that, in four-dimensional de Sitter space, PM fields of spin 2 or 3 (at depth 0) cannot couple consistently to gravity: such couplings necessitate additional massive fields, which are inevitably non-unitary. In higher dimensions, however, the constraints can be satisfied without violating unitarity if further PM fields are included. The resulting structure leads to additional charge conservation laws, which suggests that consistency may ultimately require an infinite tower of higher-spin PM fields, akin to the situation for ordinary higher-spin symmetries. The methods developed here provide powerful constraints on possible long-range interactions in de Sitter space and delineate the landscape of consistent quantum field theories in cosmological spacetimes.

AdS-CFT Correspondence↗

DOE OSTI2023

Near-extremal charged black holes: greybody factors and evolution

As a charged black hole reaches its extremal state via Hawking radiation, quantum effects become important for its thermodynamic properties when its temperature is below a mass gap scale. Using AdS 2 /CFT 1 correspondence and solutions for the corresponding Schwarzian action, we calculate the black hole greybody factors including the quantum effects. In the low temperature limit, the greybody factors scale as T 2s+3/2 with s the radiated field spin. Hence, the Hawking radiation of a near-extremal charged black hole (NEBH) is dominated by emitting scalar particles including the Higgs boson. Time evolution of an NEBH is also calculated and shows a stochastic feature. For an NEBH lighter than around 10 8 times the Planck mass, its temperature at the current universe is below the mass gap scale and is universally tens of GeV, which is important if one searches for primordial (hidden) charged black holes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Replica wormhole and information retrieval in the SYK model coupled to Majorana chains

Motivated by recent studies of the information paradox in (1+1)-D anti-de Sitter spacetime with a bath described by a (1+1)-D conformal field theory, we study the dynamics of second &Racute;enyi entropy of the Sachdev-Ye-Kitaev (SYK) model (χ) coupled to a Majorana chain bath (ψ). The system is prepared in the thermofield double (TFD) state and then evolved by HL + HR. For small system-bath coupling, we find that the second Rényi entropy $S^(2)_{χL,χR}$ of the SYK model undergoes a first order transition during the evolution. In the sense of holographic duality, the long-time solution corresponds to a “replica wormhole”. The transition time corresponds to the Page time of a black hole coupled to a thermal bath. We further study the information scrambling and retrieval by introducing a classical control bit, which controls whether or not we add a perturbation in the SYK system. The mutual information between the bath and the control bit shows a positive jump at the Page time, indicating that the entanglement wedge of the bath includes an island in the holographic bulk.

1/N Expansion↗

DOE OSTI2023

The dual of a tidal force in the D1D5 CFT

It was demonstrated that a string probe falling radially within a superstratum geometry would experience tidal forces. These tidal forces were shown to excite the string by converting its kinetic energy into stringy excitations. Using the AdS/CFT correspondence we seek to understand this behavior from the perspective of the dual D1D5 CFT. To study this process we turn on an interaction of the theory which is described by a deformation operator. We start with an initial state which is dual to a graviton probe moving within the superstratum geometry. We then use two deformation operators to compute transition amplitudes between this state and a final state that corresponds to stringy excitations. We show that this amplitude grows as t 2 with t being the amount of time for which the deformation operators are turned on. We argue that this process in the CFT is suggestive of the tidal effects experienced by the probe propagating within the dual superstratum geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

On the Virasoro six-point identity block and chaos

We study six-point correlation functions in two dimensional conformal field theory, where the six operators are grouped in pairs with equal conformal dimension. Assuming large central charge $c$ and a sparse spectrum, the leading contribution to this correlation function is the six-point Virasoro identity block - corresponding to each distinct pair of operators fusing into the identity and its descendants. We call this the star channel. One particular term in the star channel identity block is the stress tensor $SL(2,\mathbb{R})$ (global) block, for which we derive an explicit expression. In the holographic context, this object corresponds to a direct measure of nonlinear effects in pure gravity. We calculate additional terms in the star channel identity block that contribute at the same order at large $c$ as the global block using the novel theory of reparametrizations, which extends the shadow operator formalism in a natural way. We investigate these blocks' relevance to quantum chaos in the form of six-point scrambling in an out-of time ordered correlator. Interestingly, the global block does not contribute to the scrambling mode of this correlator, implying that, to leading order, six-point scrambling is insensitive to the three-point graviton coupling in the bulk dual. Finally, we compare our findings with a different OPE channel, called the comb channel, and find the same result for the chaos exponent in this decomposition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Strong coupling expansion of free energy and BPS Wilson loop in $$ \mathcal{N} $$ = 2 superconformal models with fundamental hypermultiplets

As a continuation of the study (in arXiv:2102.07696 and arXiv:2104.12625 ) of strong-coupling expansion of non-planar corrections in $ \mathcal{N} $ = 2 4d superconformal models we consider two special theories with gauge groups SU( N ) and Sp(2 N ). They contain N -independent numbers of hypermultiplets in rank 2 antisymmetric and fundamental representations and are planar-equivalent to the corresponding $ \mathcal{N} $ = 4 SYM theories. These $ \mathcal{N} $ = 2 theories can be realised on a system of N D3-branes with a finite number of D7-branes and O7-plane; the dual string theories should be particular orientifolds of AdS 5 × S 5 superstring. Starting with the localization matrix model representation for the $ \mathcal{N} $ = 2 partition function on S 4 we find exact differential relations between the 1 /N terms in the corresponding free energy F and the $ \frac{1}{2} $ -BPS Wilson loop expectation value $ \left\langle \mathcal{W}\right\rangle $ and also compute their large ’t Hooft coupling ( λ » 1) expansions. The structure of these expansions is different from the previously studied models without fundamental hypermultiplets. In the more tractable Sp(2 N ) case we find an exact resummed expression for the leading strong coupling terms at each order in the 1 /N expansion. We also determine the exponentially suppressed at large λ contributions to the non-planar corrections to F and $ \left\langle \mathcal{W}\right\rangle $ and comment on their resurgence properties. We discuss dual string theory interpretation of these strong coupling expansions.

1/N expansion↗

DOE OSTI2023

Isometries and the double copy

In the standard derivation of the Kerr-Schild double copy, the geodicity of the Kerr-Schild vector and the stationarity of the spacetime are presented as assumptions that are necessary for the single copy to satisfy Maxwell’s equations. However, it is well known that the vacuum Einstein equations imply that the Kerr-Schild vector is geodesic and shear-free, and that the spacetime possesses a distinguished vector field that is simultaneously a Killing vector of the full spacetime and the flat background, but need not be timelike with respect to the background metric. We show that the gauge field obtained by contracting this distinguished Killing vector with the Kerr-Schild graviton solves the vacuum Maxwell equations, and that this definition of the Kerr-Schild double copy implies the Weyl double copy when the spacetime is Petrov type D. When the Killing vector is taken to be timelike with respect to the background metric, we recover the familiar Kerr-Schild double copy, but the prescription is well defined for any vacuum Kerr-Schild spacetime and we present new examples where the Killing vector is null or spacelike. While most examples of physical interest are type D, vacuum Kerr-Schild spacetimes are generically of Petrov type II. We present a straightforward example of such a spacetime and study its double copy structure. Our results apply to real Lorentzian spacetimes as well as complex spacetimes and real spacetimes with Kleinian signature, and provide a simple correspondence between real and self-dual vacuum Kerr-Schild spacetimes. This correspondence allows us to study the double copy structure of a self-dual analog of the Kerr spacetime. We provide evidence that this spacetime may be diffeomorphic to the self-dual Taub-NUT solution.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

AdS 3 orbifolds, BTZ black holes, and holography

Conical defects of the form (AdS 3 × S 3 )/Z k have an exact orbifold description in worldsheet string theory, which we derive from their known presentation as gauged Wess-Zumino-Witten models. The configuration of strings and fivebranes sourcing this geometry is well-understood, as is the correspondence to states/operators in the dual CFT 2 . One can analytically continue the construction to Euclidean AdS 3 (i.e. the hyperbolic ball $H$$^{+}_{3}$) and consider the orbifold by any infinite discrete (Kleinian) group generated by a set of elliptic elements γi ϵ SL(2, C), $γ$$^{ki}_{i}$ = 1, i = 1, . . . , K. The resulting geometry consists of multiple conical defects traveling along geodesics in $H$$^{+}_{3}$, and provides a semiclassical bulk description of correlation functions in the dual CFT involving the corresponding defect operators, which is nonperturbatively exact in α'. The Lorentzian continuation of these geometries describes a collection of defects colliding to make a BTZ black hole. We comment on a recent proposal to use such correlators to prepare a basis of black hole microstates, and elaborate on a picture of black hole formation and evaporation in terms of the underlying brane dynamics in the bulk.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Structural Damage and Recrystallization Response of Garnet Crystals to Intense Electronic Excitation

Here, the susceptibility to irradiation-induced damage, the fundamental mechanism of the relaxation kinetics, and the corresponding recrystallization effect related to the cation radius ratio are comprehensively investigated for Y 3 Al 5 O 12 and Gd 3 Ga 5 O 12 garnet crystals under 645 MeV Xe 35+ irradiation with different fluences of 5 × 10 11 –3 × 10 12 ions cm –2 . Regarding different lattice distortion and swelling levels, the observed microstructure transformations to disordered and amorphous phases, and corresponding hillock dimensions, consistently confirm that Gd 3 Ga 5 O 12 has a higher susceptibility to radiation damage than Y 3 Al 5 O 12 . Combined with iTS model calculations, although Y 3 Al 5 O 12 has higher atomic temperature and energy deposition than Gd 3 Ga 5 O 12 under the same ion velocity and electronic energy loss, the relatively high thermal conductivity and specific heat coefficient of Y 3 Al 5 O 12 crystals enhance the conduction and dissipation of deposition energy, and Gd 3 Ga 5 O 12 , with a higher cation-radius-ratio (r A /r B ), is more easily damaged to amorphous phase due to the less favorable kinetics of ordering and recovery of a melted track region to the crystalline phase. Additionally, the significant bandgap modification in spectral ranges of 5.88–6.75 eV for Y 3 Al 5 O 12 and 4.83–5.41 eV for Gd 3 Ga 5 O 12 , and the enhancement of defect-assisted-related luminescence are achieved, providing a basis to design novel optoelectronic devices in microelectronics fields.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Graphitic Aza-Fused π-Conjugated Networks: Construction, Engineering, and Task-Specific Applications

2D π-conjugated networks linked by aza-fused units represent a pivotal category of graphitic materials with stacked nanosheet architectures. Extensive efforts have been directed at their fabrication and application since the discovery of covalent triazine frameworks (CTFs). Besides the triazine cores, tricycloquinazoline and hexaazatriphenylene linkages are further introduced to tailor the structures and properties. Diverse related materials have been developed rapidly, and a thorough outlook is necessitated to unveil the structure–property–application relationships across multiple subcategories, which is pivotal to guide the design and fabrication toward enhanced task-specific performance. Herein, the structure types and development of related materials including CTFs, covalent quinazoline networks, and hexaazatriphenylene networks, are introduced. Advanced synthetic strategies coupled with characterization techniques provide powerful tools to engineer the properties and tune the associated behaviors in corresponding applications. Case studies in the areas of gas adsorption, membrane-based separation, thermo-/electro-/photocatalysis, and energy storage are then addressed, focusing on the correlation between structure/property engineering and optimization of the corresponding performance, particularly the preferred features and strategies in each specific field. In the last section, the underlying challenges and opportunities in construction and application of this emerging and promising material category are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Role of Wadsley Defects and Cation Disorder to Enhance MoNb 12 O 33 Diffusion

Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often contain multiple types of defects. In particular, both Wadsley defects (variable block size) and transition metal disorder have the potential to modify transport rates, however the corresponding effects are not well understood mechanistically. Here, MoNb 12 O 33 (MNO) was calcined at two different temperatures to compare a defect-rich condition (MNO-800) with a proximal order-rich condition (MNO-900) as assessed through XRD, XANES, EXAFS, and STEM characterizations. Galvanostatically cycled lithium half cells of MNO-800 exhibited additional capacity (307 mAhg −1 at 0.1C, 4.66% higher) and improved high-rate capacity of 200 mAhg −1 at 10C. ICI-based overpotential analysis identified solid state diffusion as the dominant rate limiting process where MNO-800 correspondingly exhibited ∼3X faster capacity-weighted diffusivity. A machine-learning interatomic potential was trained to density functional theory and then applied with molecular dynamics (MLIP-MD) to examine the possible roles of Wadsley defects and transition metal disorder. For both defect-types, Li was found to populate and activate fast diffusion paths from window sites at lower extents of lithiation as compared to the order-rich model.

defect↗

DOE OSTI2022

Very small-scale, segregating-fluidized-bed experiments: A dataset for CFD-DEM validation and uncertainty quantification

IWe report fluidization experiments were conducted on a small scale and with a rapid response (short duration) to enable corresponding simulations at low-computational cost. Rise times are reported for four or fewer polyethylene particles (intruders) in an air-fluidized bed of ~5000 group D glass beads. Experimental inputs were completely characterized—particle properties, system dimensions and operating conditions—which is necessary for validating computational fluid mechanics (CFD)-discrete element method (DEM) including a comprehensive uncertainty quantification (UQ) analysis. Input uncertainties are reported as bounds or cumulative distribution functions of measured values. The staggering number of simulations required to complete a UQ analysis (~O[10 4 ] simulations corresponding to ~5 uncertain inputs) motivates this study. These segregating-bed experiments are designed to permit analogous CFD-DEM simulations to complete in less than a day on a single (~2.5 GHz) computational processor unit (CPU). Segregation times are reported for several operating conditions, intruder sizes, and initial configurations, providing a rich dataset for numerical model testing, validation and UQ.

42 ENGINEERING↗

DOE OSTI2021

Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds Using Isotopic Labeling

Abstract: Surface functionalization of two-dimensional crystals is a key path to tuning their intrinsic physical and chemical properties. However, synthetic protocols and experimental strategies to directly probe chemical bonding in modified surfaces are scarce. Introduced here is a mild, surface-specific protocol for the surface functionalization of few-layer black phosphorus nanosheets using a family of photolytically generated nitrenes (RN) from the corresponding azides. By embedding spectroscopic tags in the organic backbone, a multitude of characterization techniques are employed to investigate in detail the chemical structure of the modified nanosheets, including vibrational (infrared, Raman), Xray (emission, photoelectron), CPMAS NMR, and UV-vis spectroscopy. To directly probe the functional groups introduced on the surface, R fragments were selected such that in conjunction with vibrational spectroscopy, 15N-labeling experiments, and DFT methods, diagnostic P=N vibrational modes indicative of iminophosphorane units on the nanosheet surface could be conclusively identified.

Walz, Kendall↗

DOE OSTI2025

New Phosphoranylideneketenes and Phosphoranylidenethioketenes‐Synthesis, Structure, Spectroscopy, and Lewis Base Properties

Posphoranylideneketene Ph 3 PCCO and its sulfur analogue, Ph 3 PCCS, are cumulated ylides that exhibit diverse reactivity and distinct structural features. Herein, we present the first systematic study of substituent effects on the structures and bonding of a series of aryl- and alkyl-substituted phosphoranylideneketenes, R 3 PCCO [R = Et, cyclohexyl, NMe 2 , 4-Me 2 N-C 6 H 4 , 4-MeO-C 6 H 4 , 4-CF 3 -C 6 H 4 , 3,5-(CF 3 ) 2 -C 6 H 3 ], prepared from the corresponding phosphonium salts, [R 3 PCH 2 COOEt]X (X = Br, I) and two equivalents of Na[N(SiMe 3 ) 2 ]. Multinuclear NMR and IR spectroscopy, supported by single-crystal X-ray diffraction, revealed that the bond strength within the central P═C═C═O fragment increases with the electron-deficiency of the aryl substituents at phosphorus. The corresponding phosphoranylidenethioketenes, R 3 PCCS (R = Et, cyclohexyl, NMe 2 , 4-Me 2 N-C 6 H 4 , 4-MeO-C 6 H 4 , 4-CF 3 -C 6 H 4 ), were obtained by reactions of R 3 PCCO with CS 2 . Here, the rate of conversion of R 3 PCCO into R 3 PCCS decreases with increasing electron deficiency at phosphorus. Both R 3 PCCO and R 3 PCCS act as relatively weak ambidentate Lewis donors, yet they form stable acid-base adducts with strong Lewis acids such as B(C 6 F 5 ) 3 and Al(C 6 F 5 ) 3 .

Lewis acid-base adduct↗

DOE OSTI2020

Leveraging Actinide Hydrolysis Chemistry for Targeted Th and U Separations using Amidoxime-Functionalized Poly(HIPE)s

Polymerized high internal phase emulsions (poly(HIPE)s) are porous polymer monoliths whose synthesis can easily be tailored to allow incorporation of functional units. In this work, nitrile containing poly(HIPE)s have been prepared with either acrylonitrile (AN) or 4-cyanostyrene (4CS) comonomers. Post-synthetic modification of these nitrile-containing poly(HIPE)s yields their corresponding amidoximated analogues, which were studied for actinide uptake. These amidoxime-functionalized, porous polymers were shown to adsorb 95 % Th4+ species from aqueous solution within 30 minutes. In contrast to other amidoxime containing polymers the uptake of UO22+ in these poly(HIPE)s is lower under similar conditions. A critical analysis of actinide separations and high-energy X-ray scattering data provides insight into the polymers’ selectivity, enabled by the uptake of multinuclear Th clusters.

actinides↗

DOE OSTI2025

Unraveling Electronic Effects that Influence the Bimolecular Chemistry of Fluorinated Criegee Intermediates

Ozonolysis is important for the removal of unsaturated volatile organic compounds emitted into the Earth's atmosphere. The alkene + ozone reaction (alkene ozonolysis) forms a carbonyl oxide – a Criegee intermediate (CI). CIs are interesting from an atmospheric chemistry perspective. They are implicated in enhancing the oxidizing capacity of the troposphere and in secondary organic aerosol formation. CIs may participate in bimolecular reactions with trace atmospheric vapors like water and methanol. Here, the chemistry of the two isomers of CFHOO and of CF 3 CHOO with water, water dimer, and methanol is explored. The present study confirms that the syn-conformer is the minimum energy structure for both CIs and that the reactions of anti-CFHOO display slightly lower activation energies cf. syn-CFHOO, thus promoting faster reaction. For both syn- and anti-CFHOO, the energy barrier in the pathway to adding water, water dimer, or methanol is lower—and the overall reaction exoergicity greater—than for the corresponding reactions involving the nonfluorinated analogue, CH 2 OO. Here, the corresponding bimolecular reaction rates are thus predicted to be faster for CFHOO than CH 2 OO. Similar reactivity trends are found when comparing the same reactions of syn-CF 3 CHOO, cf. syn-CH 3 CHOO, but not when comparing the energetics of the reactions involving anti-CF 3 CHOO cf. anti-CH 3 CHOO.

Guidry, Lily M. [University of Louisiana at Lafaye↗

DOE OSTI2022

Advantages of a variable‐resolution global climate model in reproducing the seasonal evolution of East Asian summer monsoon

Abstract The East Asian summer monsoon (EASM) is unique among monsoon systems that it features meridional evolution of the summer monsoon. In this study, we evaluate the performances of a Variable‐Resolution Community Earth System Model (VR‐CESM) regionally refined over eastern China (14 km) in reproducing the seasonal evolution of EASM precipitation over China. Compared with reference datasets, VR‐CESM shows better performance than the corresponding globally uniform coarse‐resolution model CESM (quasi‐uniform 1°), especially over western China where complex local topography exists. The northward monsoon migration is closely related to low‐level southerly flows and vertical moisture advection, which are more reasonably simulated in VR‐CESM. The four critical timings of the EASM (monsoon onset, withdrawal, peak, and duration) are also better captured in VR‐CESM than in CESM. The corresponding spatial Pearson correlation coefficients of the four critical timings with respect to reference datasets are about 0.1 higher in VR‐CESM than those in CESM. Both models are most accurate in simulating monsoon onset and least accurate at simulating the monsoon peak. The overestimated zonal thermal contrast in CESM is responsible for the earlier monsoon onset and excessive precipitation in September over the Yangtze River valley. Finer resolution in VR‐CESM, especially over the Tibetan Plateau (TP), appears to be a main factor in simulating better zonal thermal contrast and seasonal evolution of the EASM.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Characterization of promoter elements of isoprene‐responsive genes and the ability of isoprene to bind START domain transcription factors

Abstract Isoprene has recently been proposed to be a signaling molecule that can enhance tolerance of both biotic and abiotic stress. Not all plants make isoprene, but all plants tested to date respond to isoprene. We hypothesized that isoprene interacts with existing signaling pathways rather than requiring novel mechanisms for its effect on plants. We analyzed the cis‐regulatory elements (CREs) in promoters of isoprene‐responsive genes and the corresponding transcription factors binding these promoter elements to obtain clues about the transcription factors and other proteins involved in isoprene signaling. Promoter regions of isoprene‐responsive genes were characterized using the Arabidopsis cis‐regulatory element database. CREs bind ARR1, Dof, DPBF, bHLH112, GATA factors, GT‐1, MYB, and WRKY transcription factors, and light‐responsive elements were overrepresented in promoters of isoprene‐responsive genes; CBF‐, HSF‐, WUS‐binding motifs were underrepresented. Transcription factors corresponding to CREs overrepresented in promoters of isoprene‐responsive genes were mainly those important for stress responses: drought‐, salt/osmotic‐, oxidative‐, herbivory/wounding and pathogen‐stress. More than half of the isoprene‐responsive genes contained at least one binding site for TFs of the class IV (homeodomain leucine zipper) HD‐ZIP family, such as GL2, ATML1, PDF2, HDG11, ATHB17. While the HD‐zipper‐loop‐zipper (ZLZ) domain binds to the L1 box of the promoter region, a special domain called the steroidogenic acute regulatory protein‐related lipid transfer, or START domain, can bind ligands such as fatty acids (e.g., linolenic and linoleic acid). We tested whether isoprene might bind in such a START domain. Molecular simulations and modeling to test interactions between isoprene and a class IV HD‐ZIP family START‐domain‐containing protein were carried out. Without membrane penetration by the HDG11 START domain, isoprene within the lipid bilayer was inaccessible to this domain, preventing protein interactions with membrane bound isoprene. The cross‐talk between isoprene‐mediated signaling and other growth regulator and stress signaling pathways, in terms of common CREs and transcription factors could enhance the stability of the isoprene emission trait when it evolves in a plant but so far it has not been possible to say what how isoprene is sensed to initiate signaling responses.

60 APPLIED LIFE SCIENCES↗