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DOE OSTI2025

String-based model with Hagedorn temperature of 𝑇 𝐻 ∼ 300 MeV describes the spectrum of mesons and glueballs

We consider the thermodynamics of a color-confined phase of quantum chromodynamics (QCD) and pure gauge theory within a string-inspired corresponding to a physical spatial dimension, 𝑑 = 3. We show that the physical mass spectrum of massive mesons—in both the strange and nonstrange sectors separately—is reasonably well described and extended by the exponential mass spectrum of open strings, 𝜌⁡(𝑚), characterized by a unique Hagedorn temperature 𝑇 𝐻 = $\sqrt3⁢𝜎/2⁢𝜋$, expressed by the string tension 𝜎. This 𝑇 𝐻 is the value appropriate for 𝑑 = 3 spatial dimensions and is of the order of 𝑇 𝐻 ∼ 300 MeV for typical values of the string tension. It is much larger than the values of 𝑇 𝐻 which have been phenomenologically extracted so far to describe the meson spectrum. Glueball states in pure gauge theory, modeled by closed strings, exhibit a similarly large Hagedorn temperature, highlighting a universal feature of the exponential spectrum. We further analyze the thermodynamic properties of the equation of state at finite temperature and demonstrate that, in the confined phase, the string models agree with lattice QCD results. This lends further support to the recent interpretation of the QCD phase diagram that incorporates strings as relevant degrees of freedom.

Phase transitions↗

DOE OSTI2021

The Markov gap for geometric reflected entropy

The reflected entropy S R (A : B) of a density matrix ρ AB is a bipartite correlation measure lower-bounded by the quantum mutual information I(A : B). In holographic states satisfying the quantum extremal surface formula, where the reflected entropy is related to the area of the entanglement wedge cross-section, there is often an order-N 2 gap between S R and I. We provide an information-theoretic interpretation of this gap by observing that S R - I is related to the fidelity of a particular Markov recovery problem that is impossible in any state whose entanglement wedge cross-section has a nonempty boundary; for this reason, we call the quantity S R - I the Markov gap. We then prove that for time-symmetric states in pure AdS 3 gravity, the Markov gap is universally lower bounded by log(2)ℓ AdS /2G N times the number of endpoints of the cross-section. We provide evidence that this lower bound continues to hold in the presence of bulk matter, and comment on how it might generalize above three bulk dimensions. Finally, we explore the Markov recovery problem controlling S R - I using fixed area states. This analysis involves deriving a formula for the quantum fidelity — in fact, for all the sandwiched Rényi relative entropies — between fixed area states with one versus two fixed areas, which may be of independent interest. We discuss, throughout the paper, connections to the general theory of multipartite entanglement in holography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

High-Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States

Soluble methane monooxygenase (sMMO) is a multicomponent metalloenzyme that catalyzes the conversion of methane to methanol at ambient temperature using a nonheme, oxygen-bridged dinuclear iron cluster in the active site. Structural changes in the hydroxylase component (sMMOH) containing the diiron cluster caused by complex formation with a regulatory component (MMOB) and by iron reduction are important for the regulation of O 2 activation and substrate hydroxylation. Structural studies of metalloenzymes using traditional synchrotron-based X-ray crystallography are often complicated by partial X-ray-induced photoreduction of the metal center, thereby obviating determination of the structure of the enzyme in pure oxidation states. Here, microcrystals of the sMMOH:MMOB complex from Methylosinus trichosporium OB3b were serially exposed to X-ray free electron laser (XFEL) pulses, where the ≤35 fs duration of exposure of an individual crystal yields diffraction data before photoreduction-induced structural changes can manifest. Merging diffraction patterns obtained from thousands of crystals generates radiation damage-free, 1.95 Å resolution crystal structures for the fully oxidized and fully reduced states of the sMMOH:MMOB complex for the first time. The results provide new insight into the manner by which the diiron cluster and the active site environment are reorganized by the regulatory protein component in order to enhance the steps of oxygen activation and methane oxidation. Furthermore, this study also emphasizes the value of XFEL and serial femtosecond crystallography (SFX) methods for investigating the structures of metalloenzymes with radiation sensitive metal active sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A lumped particle direct simulation Monte-Carlo method combined with the collisional-radiative model for simulations of non-equilibrium laser-induced plasma plumes

Collisional plasma plumes induced by laser irradiation of material targets exhibit large variations in local density as well as ionization and excitation states, making purely hydrodynamic or kinetic simulations inaccurate or infeasible. To address this challenge and capture non-equilibrium effects in laser-induced plasma plumes at arbitrary degrees of ionization, we develop a hybrid computational approach that combines the kinetic direct simulation Monte Carlo (DSMC) method with a collisional-radiative model (CRM). This ℓDSMC-CRM approach utilizes a lumped particle method to represent minor fractions of excited ions in particle-based simulations and a special coarse-graining technique for atomic spectra and photoionization rates, ensuring numerical convergence at reduced computational cost. The hybrid approach is applied to simulate spatially homogeneous relaxation as well as one- and two-dimensional expansions of plasma plumes induced by irradiation of a copper target by a nanosecond laser pulse in a vacuum or background gas. The comparison with an equilibrium model, where local Saha-Boltzmann equilibrium is enforced, shows that the non-equilibrium effects play a dominant role. The equilibrium model can fail to predict the flow structure and strongly underestimate the degree of absorption of laser radiation by the plume. The ℓDSMC-CRM approach is validated against experimental data demonstrating reasonable agreement with the experimental electron density and temperature, while the equilibrium model is found to dramatically underestimate electron density and temperature. The flexibility of the ℓDSMC-CRM approach allows for its seamless integration into existing DSMC frameworks, making it a valuable tool for high-fidelity plasma modeling in laser-material interactions, laser-based manufacturing, and beyond.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Dual‐Functional High‐Entropy Polymer Exhibiting Giant Cross‐Energy Couplings at Low Fields

A key component of cooling devices is the transfer of entropy from the cold load to heat sink. An electrocaloric (EC) polymer capable of generating both large electrocaloric effect (ECE) and substantial electroactuation can enable EC cooling devices to pump heat without external mechanisms, resulting in compact designs and enhanced efficiency. However, achieving both high ECE and significant electroactuation remains challenging. Herein, it is demonstrated that poly(vinylidene fluoride‐trifluoroethylene‐chlorofluoroethylene‐double bond) [P(VDF‐TrFE‐CFE‐DB)] tetrapolymers can simultaneously generate high electrocaloric effects and electroactuations under low fields. These P(VDF‐TrFE‐CFE‐DB) tetrapolymers are synthesized through the dehydrochlorination of P(VDF‐TrFE‐CFE) terpolymer. By facile tuning the composition of the initial terpolymer to avoid pure relaxor state, tetrapolymers with optimal DB compositions are achieved, near the critical endpoint of normal ferroelectric phase with diffused phase transition. The nearly vanishing energy barriers between the nonpolar to polar phases result in a strong electrocaloric response and significant electroactuation. Specifically, the P(VDF‐TrFE‐CFE‐DB) tetrapolymer exhibits an EC entropy change Δ S of 100 J kg −1 K −1 under 100 MV m −1 : comparable to state‐of‐the‐art (SOA) EC polymers, while delivering nearly twice the electroactuation of the SOA EC polymers. This work presents a general strategy for developing EC materials that combine large electrocaloric effect and electroactuation at low electric fields.

36 MATERIALS SCIENCE↗

DOE OSTI2021

H 2 O-assisted O 2 reduction by H 2 on Pt and PtAu bimetallic nanoparticles: Influences of composition and reactant coverages on kinetic regimes, rates, and selectivities

Hydrogen peroxide (H 2 O 2 ) can replace hazardous oxidants in industrial processes but is currently too expensive for many such applications. While direct synthesis of H 2 O 2 (H 2 + O 2 → H 2 O 2 ) may reduce costs in comparison to incumbent technology, current catalysts lack the requisite stability and selectivity. Here, we examine the direct synthesis of H 2 O 2 on bimetallic Pt 1 Au x (0 ≤ x ≤ 230) and Pt catalysts at steady-state in pure water and relate kinetic parameters for H 2 O 2 and H 2 O formation to possible active site structures informed by complementary characterization methods. X-ray photoelectron spectra show significant Pt surface enrichment compared to the bulk composition. Analysis of infrared spectra of mixed monolayers of 12 CO* and 13 CO* indicate that Pt and Au form substitutional surface alloys. The Pt 1 Au x nanoparticles with the greatest mole fractions of Au predominantly expose Pt monomers (i.e., isolated Pt atoms), yet Pt atoms exposed upon all these nanoparticles possess electronic structures distinct from bulk Pt. Despite these differences, rate measurements are consistent with product formation through proton-electron transfer pathways for all Pt 1 Au x catalysts. In situ XAS indicate that Pt remains metallic during H 2 O 2 synthesis. Under the most oxidizing conditions, selectivities toward H 2 O 2 increase strongly with the Au to Pt ratio from 2% for monometallic Pt to 85% for Pt 1 Au 170 . However, selectivities are similar among all catalysts within reducing conditions. Comparisons of apparent activation enthalpies for the formation of H 2 O 2 and H 2 O across these catalysts and the range of conditions suggest that Pt monomers within Au provide the greatest selectivities for H 2 O 2 formation, because these active sites present high barriers for O-O bond rupture. Further, selectivities decrease with increasing ratios of H 2 to O 2 pressures, because Pt atoms aggregate and form oligomers that readily dissociate dioxygen intermediates. The combined use of spectroscopy, kinetics, and concepts employed in reaching these conclusions take inspiration from the legacy of Prof. Michel Boudart, and specifically his elegant methods for interrogating bimetallic catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Glueball-meson molecules

Experimental searches for pure glueball states have proven challenging and so far yielded no results. This is believed to occur because glueballs mix with the ordinary $q\bar{q}$ states with the same quantum numbers. We will discuss an alternative mechanism, the formation of the glueball-meson molecular states. We will argue that the wave functions of already observed excited meson states may contain a significant part due to such molecular states. We discuss the phenomenology of glueball-meson molecules and comment on a possible charmless component of the XYZ states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles

Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect energetics and its influence on their optoelectronic properties. In this work, we simulate various point defects in pseudocubic structures of mixed iodide-bromide and bromide-chloride methylammonium lead perovskites with the general formula MAPbI 3-y Br y or MAPbBr 3-y Cl y (where y is between 0 and 3), and use first-principles based density functional theory computations to study their relative formation energies and charge transition levels. We identify vacancy defects and Pb on MA antisite defect as the lowest energy native defects in each perovskite. Here, we observe that while the low energy defects in all MAPbI 3-y Br y systems only create shallow transition levels, the Br or Cl vacancy defects in the Cl-containing pervoskites have low energy and form deep levels which become deeper for higher Cl content. We examine the structures and density of states of pure and defect-containing perovskite systems to obtain an understanding of the nature of defect levels. Further, we study extrinsic substitution by different elements at the Pb site in MAPbBr 3 , MAPbCl 3 , and the 50-50 mixed halide perovskite, MAPbBr 1.5 Cl 1.5 , and identify some transition metals that create lower energy defects than the dominant intrinsic defects and also create midgap charge transition levels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Enabling “lithium-free” manufacturing of pure lithium metal solid-state batteries through in situ plating

Abstract The coupling of solid-state electrolytes with a Li-metal anode and state-of-the-art (SOA) cathode materials is a promising path to develop inherently safe batteries with high energy density (>1000 Wh L −1 ). However, integrating metallic Li with solid-electrolytes using scalable processes is not only challenging, but also adds extraneous volume since SOA cathodes are fully lithiated. Here we show the potential for “Li-free” battery manufacturing using the Li 7 La 3 Zr 2 O 12 (LLZO) electrolyte. We demonstrate that Li-metal anodes >20 μm can be electroplated onto a current collector in situ without LLZO degradation and we propose a model to relate electrochemical and nucleation behavior. A full cell consisting of in situ formed Li, LLZO, and NCA is demonstrated, which exhibits stable cycling over 50 cycles with high Coulombic efficiencies. These findings demonstrate the viability of “Li-free” configurations using LLZO which may guide the design and manufacturing of high energy density solid-state batteries.

25 ENERGY STORAGE↗

DOE OSTI2023

Triviality of quantum trajectories close to a directed percolation transition

Here we study quantum circuits consisting of unitary gates, projective measurements, and control operations that steer the system toward a pure absorbing state. Two types of phase transition occur as the rate of these control operations is increased: a measurement-induced entanglement transition, and a directed percolation transition into the absorbing state (taken here to be a product state). In this work, we show analytically that these transitions are generically distinct, with the quantum trajectories becoming disentangled before the absorbing state transition is reached, and we analyze their critical properties. We introduce a simple class of models where the measurements in each quantum trajectory define an effective tensor network (ETN)—a subgraph of the initial spacetime graph where nontrivial time evolution takes place. By analyzing the entanglement properties of the ETN, we show that the entanglement and absorbing-state transitions coincide only in the limit of the infinite local Hilbert-space dimension. Focusing on a Clifford model which allows numerical simulations for large system sizes, we verify our predictions and study the finite-size crossover between the two transitions at large local Hilbert space dimension. We give evidence that the entanglement transition is governed by the same fixed point as in hybrid circuits without feedback.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Moving mirror model for quasithermal radiation fields

We analyze the flow of energy and entropy emitted by a class of moving mirror trajectories which provide models for important aspects of the radiation fields produced by black hole evaporation. The mirror radiation fields provide natural, concrete examples of processes that follow thermal distributions for long periods, accompanied by transients which are brief and carry little net energy, yet ultimately represent pure quantum states. In conclusion, a burst of negative energy flux is a generic feature of these fields, but it need not be prominent.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Observation of sizeable ω contribution to χ c 1 ( 3872 ) → π + π - J / ψ decays

Resonant structures in the dipion mass spectrum from $χ$ c1 (3872) → π + π - J/ψ decays, produced via B + → K + $χ$ c1 (3872) decays, are analyzed using proton-proton collision data collected by the LHCb experiment, corresponding to an integrated luminosity of 9 fb -1 . A sizeable contribution from the isospin conserving $χ$ c1 (3872) → ωJ/ψ decay is established for the first time, (21.4 ± 2.3 ± 2.0)%, with a significance of more than 7.1σ. The amplitude of isospin violating decay, $χ$ c1 (3872) → ρ 0 J/ψ, relative to isospin conserving decay, $χ$ c1 (3872) → ωJ/ψ, is properly determined, and it is a factor of 6 larger than expected for a pure charmonium state.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Search for the radiative transition χ c 1 ( 3872 ) → γ ψ 2 ( 3823 )

Using 9.0 f b − 1 of e + e − collision data collected at center-of-mass energies from 4.178 to 4.278 GeV with the BESIII detector at the BEPCII collider, we perform the first search for the radiative transition χ c 1 ( 3872 ) → γ ψ 2 ( 3823 ) . No signal is observed and the upper limit on the ratio of branching fractions B ( χ c 1 ( 3872 ) → γ ψ 2 ( 3823 ) , ψ 2 ( 3823 ) → γ χ c 1 ) / B ( χ c 1 ( 3872 ) → π + π − J / ψ ) is set at 0.075 at the 90% confidence level. Our result contradicts theoretical predictions under the assumption that the χ c 1 ( 3872 ) is the pure charmonium state χ c 1 ( 2 P ) . Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2025

Spin-squeezed vector atomic magnetometry

Atomic magnetometers based on Zeeman shift measurement have the potential for high sensitivity and long-term stability. Like other atomic sensors, including atomic clocks and atom interferometers, the atomic magnetometer could, in principle, be augmented with spin squeezing for further sensitivity enhancement. However, existing atomic magnetometers are not compatible with spin squeezing because the atoms can hardly be in a pure quantum state during operation. Moreover, a natural challenge faced by an atomic magnetometer is the arbitrary direction of the magnetic field. In this paper, we propose a cold-atom-based magnetometer with spin squeezing that can measure both the magnitude and the direction of an arbitrary magnetic field. For experimentally accessible parameters, we show that the technique described above could potentially achieve a sensitivity nearly two orders of magnitude higher than that of the best existing magnetometers.

Li, Jinyang [Northwestern U.] (ORCID:0000000194328↗

DOE OSTI2023

Quantifying neptunium oxidation states in nitric acid through spectroelectrochemistry and chemometrics

Controlled-potential in situ thin-layer spectropotentiometry was leveraged to generate visible/near-infrared (VIS/NIR) absorption spectral data sets for the development of chemometric models to quantify Np(III/IV/V/VI) oxidation states in HNO 3 . This technology would be valuable in laboratory studies and when monitoring process solutions to guide feed adjustments for radiochemical separations—the performance of which depends on oxidation state. This approach successfully isolated and stabilized Np species in pure (~99%) oxidation states without compromising solution optical properties. Multivariate curve resolution–alternating least squares models were evaluated to resolve spectral and component concentrations from a scan that sequentially produced Np(VI), Np(V), Np(IV), and Np(III) spectra with mixtures of two valences at a time. Although it provided a useful approximation, the method was not able to quantitively resolve each component likely because of rotational ambiguity. Additionally, partial least squares regression models were built from artificial and electrochemically generated VIS/NIR spectral training sets to study the effect of interionic interactions on spectral characteristics. Models built with true Bi-chemical mixtures of coexisting Np oxidation states and spectra generated from additive combinations of pure end points had similar prediction performance. This methodology can be used to directly quantify Np concentration and the ratio of Np oxidation states and other actinides in remote settings such as hot cells.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

Analyses of the excited 5f 1 optical spectra of Th 3+ compounds

We look at the electronic structure of Th(Cp") 3 (Cp" = η 5 -C 5 H 3 (SiMe 3 -1,3), a molecule which has a 6d 1 ground configuration and an excited 5f 1 configuration beginning approximately 14,000 cm -1 higher, is reexamined. The ground state of the 6d 1 configuration in a crystal field of D 3h symmetry is shown to be an orbitally quenched 2 A 1' state, best described as a pure 2 D 1/2 state. Electric dipole selection rules from this state to the states for the 5f 1 configuration in a D 3h crystal field result in the 5f 1 truncated optical spectrum observed. The optical spectrum of the square planar Th 3+ compound [Li(THF) 4 ][Th(OAr') 4 ], where (OAr' = OC 6 H 2 tBu 2 -2,6-Me-4), is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Stabilizing Non-Abelian Topological Order Against Heralded Noise via Local Lindbladian Dynamics

An important open question for the current generation of highly controllable quantum devices is understanding which phases can be realized as stable steady states under local quantum dynamics. In this work, we show how robust steady-state phases with both Abelian and non-Abelian mixed-state topological order can be stabilized, in two spatial dimensions, against generic “heralded” noise using active dynamics that incorporate measurement and feedback, modeled as a fully local Lindblad master equation. These topologically ordered steady states are two-way connected to pure topologically ordered ground states using local quantum channels, and preserve quantum information for a time that is exponentially large in the system size. Specifically, we present explicit constructions of families of local Lindbladians for both Abelian (ℤ 2 ) and non-Abelian (𝐷 4 ) topological order whose steady states host mixed-state topological order when the noise is below a threshold strength. As the noise strength is increased, these models exhibit first-order transitions to intermediate mixed-state phases where they encode robust classical memories, followed by (first-order) transitions to a trivial steady state at high noise rates. When the noise is imperfectly heralded, steady-state order disappears but our active dynamics significantly enhances the lifetime of the encoded logical information. To carry out the numerical simulations for the non-Abelian 𝐷 4 case, we introduce a generalized stabilizer tableau formalism that permits efficient simulation of the non-Abelian Lindbladian dynamics.

Monte Carlo methods↗

DOE OSTI2022

Molecular qubits based on photogenerated spin-correlated radical pairs for quantum sensing

Photogenerated spin-correlated radical pairs (SCRPs) in electron donor–bridge–acceptor (D–B–A) molecules can act as molecular qubits and inherently spin qubit pairs. SCRPs can take singlet and triplet spin states, comprising the quantum superposition state. Their synthetic accessibility and well-defined structures, together with their ability to be prepared in an initially pure, entangled spin state and optical addressability, make them one of the promising avenues for advancing quantum information science. Coherence between two spin states and spin selective electron transfer reactions form the foundation of using SCRPs as qubits for sensing. We can exploit the unique sensitivity of the spin dynamics of SCRPs to external magnetic fields for sensing applications including resolution-enhanced imaging, magnetometers, and magnetic switch. Molecular quantum sensors, if realized, can provide new technological developments beyond what is possible with classical counterparts. While the community of spin chemistry has actively investigated magnetic field effects on chemical reactions via SCRPs for several decades, we have not yet fully exploited the synthetic tunability of molecular systems to our advantage. This review offers an introduction to the photogenerated SCRPs-based molecular qubits for quantum sensing, aiming to lay the foundation for researchers new to the field and provide a basic reference for researchers active in the field. We focus on the basic principles necessary to construct molecular qubits based on SCRPs and the examples in quantum sensing explored to date from the perspective of the experimentalist.

Mani, Tomoyasu (ORCID:0000000241255195)↗