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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Analytic bounds on late-time axion-scalar cosmologies

The cosmological dynamics of multiple scalar/pseudoscalar fields are difficult to solve, especially when the field-space metric is curved. This presents a challenge in determining whether a given model can support cosmic acceleration, without solving for the on-shell solution. In this work, we present bounds on late-time FLRW-cosmologies in classes of theories that involve arbitrary numbers of scalar and pseudoscalar fields coupled both kinetically (leading to a curved field space metric) and through scalar potentials. Such bounds are proven analytically, independently of initial conditions, with no approximation in the field equations and without referring to explicit solutions. Besides their broad applications to cosmological model building, our bounds can be applied to studying asymptotic cosmologies of certain classes of string compactifications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Probing Exotic Cross-Shell Interactions at N = 28 with Single-Neutron Transfer on 47 K

Here, we present the first measurement of the 47 K ⁡(𝑑, 𝑝⁢𝛾)⁢ 48 K transfer reaction, performed in inverse kinematics using a reaccelerated beam of 47 K. The level scheme of 48 K has been greatly extended, with nine new bound excited states identified and spectroscopic factors deduced. Uniquely, the 47 K ⁡(𝑑, 𝑝) reaction gives access to nuclear states that are sensitive to the interaction of protons and neutrons in the widely spaced 1⁢𝑠 and 𝑓⁡𝑝 orbitals, respectively. Detailed comparisons with SDPF-U and SDPF-MU shell-model calculations reveal a number of discrepancies between theory and experiment. Intriguingly, a systematic overestimation of spectroscopic factors and a poor reproduction of the energies for 1 − states suggests that the mixing between the 𝜋⁢𝑠$^1_{1/2}$⁢𝑑$^4_{3/2}$ and 𝜋⁢𝑠$^2_{1/2}$⁢𝑑$^3_{3/2}$ proton configurations in 48 K is not correctly described using current interactions, challenging our description of light nuclei around the 𝑁 = 28 island of inversion.

Paxman, Charlie J. [Univ. of Surrey, Guildford (Un↗
DOE OSTI2024

Dynamic density functional theory of polymers with salt in electric fields

Here we present a dynamic density functional theory for modeling the effects of applied electric fields on the local structure of polymers with added salt (polymer electrolytes). Time-dependent equations for the local electrostatic potential and volume fractions of polymer, cation, and anion of added salt are developed using the principles of linear irreversible thermodynamics. For such a development, a field theoretic description of the free energy of polymer melts doped with salts is used, which captures the effects of local variations in the dielectric function. Connections of the dynamic density functional theory with experiments are established by relating the three phenomenological Onsager’s transport coefficients of the theory to the mutual diffusion of electrolyte, ionic conductivity, and transference number of one of the ions. The theory is connected with a statistical mechanical model developed by Bearman and Kirkwood [J. Chem. Phys. 28, 136 (1958)] after relating the three transport coefficients to friction coefficients. The steady-state limit of the dynamic density functional theory is used to understand the effects of dielectric inhomogeneity on the phase separation in polymer electrolytes. The theory developed here provides not only a way to connect with experiments but also to develop multi-scale models for studying connections between local structure and ion transport in polymer electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Gradient Technique Theory: Tracing Magnetic Field and Obtaining Magnetic Field Strength

Abstract The gradient technique is a promising tool with theoretical foundations based on the fundamental properties of MHD turbulence and turbulent reconnection. Its various incarnations use spectroscopic, synchrotron, and intensity data to trace the magnetic field and measure the media magnetization in terms of Alfvén Mach number. We provide an analytical theory of gradient measurements and quantify the effects of averaging gradients along the line of sight and over the plane of the sky. We derive analytical expressions that relate the properties of gradient distribution with the Alfvén Mach number M A . We show that these measurements can be combined with measures of sonic Mach number or line broadening to obtain the magnetic field strength. The corresponding technique has advantages to the Davis–Chandrasekhar–Fermi way of obtaining the magnetic field strength.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Exponential Improvements in the Simulation of Lattice Gauge Theories Using Near-Optimal Techniques

We report a first-of-its-kind analysis on post-Trotter simulation of U(1), SU(2), and SU(3) lattice gauge theories including fermions in arbitrary spatial dimension. We provide explicit circuit constructions as well as T-gate counts and logical qubit counts for Hamiltonian simulation. We find a reduction of up to 25 orders of magnitude in space-time volume over Trotter methods for simulations of non-Abelian lattice gauge theories relevant to the standard model. This improvement results from our algorithm having polynomial scaling with the number of colors in the gauge theory, achieved by utilizing oracle constructions relying on the sparsity of physical operators, in contrast to the exponential scaling seen in state-of-the-art Trotter methods, which employ explicit mappings onto Pauli operators. Our work demonstrates that the use of advanced algorithmic techniques leads to dramatic reductions in the cost of simulating fundamental interactions, bringing it in step with resources required for first-principles quantum simulation of chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Improving modular bootstrap bounds with integrality

We propose methods that efficiently impose integrality — i.e., the condition that the coefficients of characters in the partition function must be integers — into numerical modular bootstrap. We demonstrate the method with a number of examples where it can be used to strengthen modular bootstrap results. First, we show that, with a mild extra assumption, imposing integrality improves the bound on the maximal allowed gap in dimensions of operators in theories with a U(1) c symmetry at c = 3, and reduces it to the value saturated by the SU(4) 1 WZW model point of c = 3 Narain lattices moduli space. Second, we show that our method can be used to eliminate all but a discrete set of points saturating the bound from previous Virasoro modular bootstrap results. Finally, when central charge is close to 1, we can slightly improve the upper bound on the scaling dimension gap.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A theoretical kinetic study of ĊH 3 + ṄH 2 : From electronic structure to NH 3 /CH 4 combustion modelling implications

Carbon–nitrogen interaction reactions play an important role in governing the reactivity of ammonia blended fuels. However, there remains uncertainties regarding their detailed reaction pathways and rate constants, hampering the development of high-fidelity chemical kinetic models. In this study, the kinetics of ĊH 3 + ṄH 2 , a key C–N interaction reaction in ammonia/methane blend combustion have been investigated. The potential energy surface has been explored using the high-level ANL0F method, yielding highly accurate stationary point energies that agree with ATcT values within 0.1 kcal mol –1 . Variable reaction coordinate transition state theory is used to treat the barrierless association and decomposition reaction channels, based on directly sampled radical-radical interaction energies at the CASPT2-F12(2e,2o)/cc-pVTZ-F12 level of theory. The minimum transitional mode numbers of states obtained are then coupled with the RRKM/master equation to calculate temperature- and pressure-dependent rate constants. Our a priori calculations capture available experimental measurements from the literature very well. The calculated rate constants have been incorporated into an NH 3 /CH 4 chemical kinetic model currently under development at the University of Galway. The effect of the updated kinetic data for ĊH 3 + ṄH 2 on model predicted NH 3 /CH 4 fuel reactivity is elucidated.

ab initio↗
DOE OSTI2024

A metastable pentagonal 2D material synthesized by symmetry-driven epitaxy

Most two-dimensional (2D) materials experimentally studied so far have hexagons as their building blocks. Only a few exceptions, such as PdSe 2 , are lower in energy in pentagonal phases and exhibit pentagons as building blocks. Although theory has predicted a large number of pentagonal 2D materials, many of these are metastable and their experimental realization is difficult. Here, in this paper, we report the successful synthesis of a metastable pentagonal 2D material, monolayer pentagonal PdTe 2 , by symmetry-driven epitaxy. Scanning tunnelling microscopy and complementary spectroscopy measurements are used to characterize this material, which demonstrates well-ordered low-symmetry atomic arrangements and is stabilized by lattice matching with the underlying Pd(100) substrate. Theoretical calculations, along with angle-resolved photoemission spectroscopy, reveal monolayer pentagonal PdTe 2 to be a semiconductor with an indirect bandgap of 1.05 eV. Our work opens an avenue for the synthesis of pentagon-based 2D materials and gives opportunities to explore their applications such as multifunctional nanoelectronics.

interfaces↗
DOE OSTI2026

Stability Constants of Lanthanide-nitrate Complexes in Aqueous Solutions: A Theoretical Study

Calculating stability constants for lanthanide--nitrate complexes in aqueous solution is challenging due to the complex free-energy landscapes of the participating species. In this work, we compare cluster-continuum solvation and condensed-phase approaches using universal machine learning interatomic potentials (MLIPs) for determining the stability constants of lanthanide--nitrate complexes in aqueous solutions. Within the cluster--continuum solvation framework at the B3LYP level of theory, reactions involving lanthanide coordination numbers of both 8 and 9 are found to be relevant. After an empirical linear free-energy correction, the cluster--continuum results fall on the same order-of-magnitude scale as the experimental stability constants. By contrast, MACE-MP0 MLIP underestimates lanthanide hydration numbers and gives PMF-derived stability constants with large deviations from experiment, whereas MACE-MATPES-R2SCAN improves both hydration structure and the stability-constant scale but still does not quantitatively reproduce the detailed lanthanide trend. Across both approaches, nitrate binding is best viewed as a labile coordination motif rather than a fixed mono- or bidentate structure, with hydration-shell structure influencing which configurations are favored. Overall, the cluster--continuum calculations provide a practical semi-quantitative baseline for the experimental stability-constant scale, while the explicit-solvent MLIP benchmarks show clear progress from MACE-MP0 to MACE-MATPES-r2SCAN but also highlight the need for lanthanide-targeted training, fine-tuning, or improved long-range and polarization treatments to obtain predictive thermodynamics for complex aqueous lanthanide chemistry.

Dinpajooh, Mohammadhasan↗
DOE OSTI2025

Subregion-subalgebra duality: Emergence of space and time in holography

In holographic duality, a higher dimensional quantum gravity system emerges from a lower dimensional conformal field theory (CFT) with a large number of degrees of freedom. We propose a formulation of duality for a general causally complete bulk spacetime region, called subregion-subalgebra duality, which provides a framework to describe how geometric notions in the gravity system, such as spacetime subregions, different notions of times, and causal structure, emerge from the dual CFT. Subregion-subalgebra duality generalizes and brings new insights into subregion-subregion duality (or equivalently entanglement wedge reconstruction). It provides a mathematically precise definition of subregion-subregion duality and gives an independent definition of entanglement wedges without using entropy. Geometric properties of entanglement wedges, including those that play a crucial role in interpreting the bulk as a quantum error correcting code, can be understood from the duality as the geometrization of the superadditivity of certain algebras. Using general boundary subalgebras rather than those associated with geometric subregions makes it possible to find duals for general bulk spacetime regions, including those not touching the boundary. Applying subregion-subalgebra duality to a boundary state describing a single-sided black hole also provides a precise way to define mirror operators. Published by the American Physical Society 2025

Leutheusser, Sam (ORCID:0000000339228128)↗
DOE OSTI2024

Large $$N_c$$ QCD phase diagram at $$\mu _B=0$$

Abstract Lattice studies suggest that at zero baryon chemical potential and increasing temperature there are three characteristic regimes in QCD that are connected by smooth analytical crossovers: a hadron gas regime at$$T < T_{ch}\sim 155$$ T < T ch ∼ 155 MeV, an intermediate regime, called stringy fluid, at$$T_{ch}< T < \sim 3 T_{ch}$$ T ch < T < ∼ 3 T ch , and a quark-gluon plasma regime at higher temperatures. These regimes have been interpreted to reflect different approximate symmetries and effective degrees of freedom. In the hadron gas the effective degrees of freedom are hadrons and the approximate chiral symmetry of QCD is spontaneously broken. The intermediate regime has been interpreted as lacking spontaneous chiral symmetry breaking along with the emergence of new approximate symmetry, chiral spin symmetry, that is not a symmetry of the Dirac Lagrangian, but is a symmetry of the confining part of the QCD Lagrangian. While the high temperature regime is the usual quark-gluon plasma which is often considered to reflect “deconfinement” in some way. This paper explores the behavior of these regimes of QCD as the number of colors in the theory,$$N_c$$ N c , gets large. In the large$$N_c$$ N c limit the theory is center-symmetric and notions of confinement and deconfinement are unambiguous. The energy density is$$\mathcal{O}(N_c^0)$$ O ( N c 0 ) in the meson gas,$${{\mathcal {O}}}(N_c^1)$$ O ( N c 1 ) in the intermediate regime and$${{\mathcal {O}}}(N_c^2)$$ O ( N c 2 ) in the quark-gluon plasma regime. In the large$$N_c$$ N c limit these regimes may become distinct phases separated by first order phase transitions. The intermediate phase has the peculiar feature that glueballs should exist and have properties that are unchanged from what is seen in the vacuum (up to$$1/N_c $$ 1 / N c corrections), while the ordinary dilute gas of mesons with broken chiral symmetry disappears and approximate chiral spin symmetry should emerge.

Physics↗
DOE OSTI2026

Quantum simulation of massive Thirring and Gross--Neveu models for arbitrary number of flavors

The study of fermionic quantum field theories is an important problem for realizing the standard model of particle physics on a quantum computer. As a step towards this goal, we consider the massive Thirring and Gross--Neveu models with arbitrary number of fermion flavors, $N_f$, discretized on a spatial one-dimensional lattice of size $L$ in the Hamiltonian formulation. We compute the gate complexity using the higher-order product formula and using block-encoding/qubitization and quantum singular value transformations in the limit of large $N_f$ and $L$. We also prepare the ground states of both models with excellent fidelity for system sizes up to 20 qubits with $N_f = 1,2,3,4$ using the adaptive-variational quantum imaginary time algorithm. In addition, we also classify the dynamical Lie algebras of these relativistic fermionic models and show that they belong to the same isomorphism class. Our work is a concrete step towards the quantum simulation of real-time dynamics of large $N_f$ fermionic quantum field theories models relevant for chiral symmetry breaking, understanding dimensional transmutation, and exploring the conformal window of field theories on near-term and early fault-tolerant quantum computers.

FOS: Physical sciences↗
DOE OSTI2025

Controlled gate networks: theory and application to eigenvalue estimation

We introduce a new scheme for quantum circuit design called controlled gate networks. Rather than trying to reduce the complexity of individual unitary operations, the new strategy is to toggle between all of the unitary operations needed with the fewest number of gates. We present the general theory of controlled gate networks and show that, under quite general conditions, it can significantly reduce the number of two-qubit gates needed to produce linear combinations of unitary operators. The first example we consider is a variational subspace calculation for a two-qubit system. The second example is estimating the eigenvalues of a two-qubit Hamiltonian via the rodeo algorithm (Choi et al. in Phys Rev Lett 127(4):040505, 2021. https://doi.org/10.1103/PhysRevLett.127.040505) using operators that we call controlled reversal gates. We use the Quantinuum H1-2 and IBM Perth devices to realize the quantum circuits. The third example is the application of controlled gate networks to the controlled time evolution of a free nucleon on a three-dimensional lattice. For all of the examples, we show very substantial reductions in the number of two-qubit gates required. Our work demonstrates that controlled gate networks are a useful tool for reducing gate complexity in quantum algorithms for quantum many-body problems such as those relevant to nuclear physics.

Bee-Lindgren, Max [Georgia Institute of Technology↗
DOE OSTI2025

Renormalization-group equations of the LEFT at two loops: dimension-six baryon-number-violating operators

We present the second part of a systematic calculation of the two-loop anomalous dimensions for the low-energy effective field theory below the electroweak scale (LEFT): the baryon-number-violating sector at dimension six in the power counting. We obtain the results in two different schemes: in the algebraically consistent ’t Hooft-Veltman scheme for γ 5 , corrected for evanescent as well as chiral-symmetry-breaking effects through finite renormalizations; and in naive dimensional regularization, which in the considered sector of the theory does not lead to any ill-defined γ 5 -odd traces. Our results are of interest for a reanalysis of the constraints on physics beyond the Standard Model from proton-decay searches within an EFT framework at next-to-leading-logarithmic accuracy.

Baryon/Lepton Number Violation↗
DOE OSTI2025

From Existing and New Nuclear and Astrophysical Constraints to Stringent Limits on the Equation of State of Neutron-Rich Dense Matter

Through continuous progress in nuclear theory and experiment and an increasing number of neutron-star (NS) observations, a multitude of information about the equation of state (EOS) for matter at extreme densities is available. To constrain the EOS across its entire density range, this information needs to be combined consistently. However, the impact and model dependency of individual observations vary. Given their growing number, assessing the various methods is crucial to compare the respective effects on the EOS and discover potential biases. For this purpose, we present a broad compendium of different constraints and apply them individually to a large set of EOS candidates within a Bayesian framework. Specifically, we explore different ways of how chiral effective field theory and perturbative quantum chromodynamics can be used to place a likelihood on EOS candidates. We also investigate the impact of nuclear experimental constraints, as well as different radio and x-ray observations of NS masses and radii. This is augmented by reanalyses of the existing data from binary neutron star coalescences, in particular of GW170817, with improved models for the tidal waveform and kilonova light curves, which we also utilize to construct a tight upper limit of 2.39 M ⊙ on the TOV mass based on GW170817’s remnant. Our diverse set of constraints is eventually combined to obtain stringent limits on NS properties. We organize the combination in a way to distinguish between constraints where the systematic uncertainties are deemed small and those that rely on less conservative assumptions. For the former, we find the radius of the canonical 1.4 M ⊙ neutron star to be R 1.4 = 12.2 6 − 0.91 + 0.80 km and the TOV mass at M TOV = 2.2 5 − 0.22 + 0.42 M ⊙ (95% credibility). Including all the presented constraints yields R 1.4 = 12.2 0 − 0.48 + 0.50 km and M TOV = 2.3 0 − 0.20 + 0.07 M ⊙ . When comparing these limits to individual data points, we find that the quoted radius of HESS J1731-347 displays noticeable tension with other constraints. Constraining microphysical properties of the EOS proves more challenging. For instance, the symmetry energy slope is restricted to L sym = 48 − 25 + 21 MeV , where this constraint is mainly dominated by our reanalysis of the PREX-II and CREX experiment. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Gauge loop-string-hadron formulation on general graphs and applications to fully gauge fixed Hamiltonian lattice gauge theory

We develop a gauge invariant, Loop-String-Hadron (LSH) based representation of SU(2) Yang-Mills theory defined on a general graph consisting of vertices and half-links. Inspired by weak coupling studies, we apply this technique to maximal tree gauge fixing. This allows us to develop a fully gauge-fixed representation of the theory in terms of LSH quantum numbers. We explicitly show how the quantum numbers in this formulation directly relate to the variables in the magnetic description. In doing so, we will also explain in detail how the Kogut-Susskind formulation, prepotentials, and point splitting work for general graphs. In the appendix of this work, we provide a self-contained exposition of the mathematical details of Hamiltonian pure gauge theories defined on general graphs.

Algorithms and Theoretical Developments↗
DOE OSTI2025

Observable-projected ensembles

Measurements in many-body quantum systems can generate non-trivial phenomena, such as preparation of long-range entangled states, dynamical phase transitions, or measurement-altered criticality. Here, we introduce a new measurement scheme that produces an ensemble of mixed states in a subsystem, obtained by measuring a local Hermitian observable on part of its complement. We refer to this as the observable-projected ensemble . Unlike standard projected ensembles-where pure states are generated by projective measurements on the complement-our approach involves projective partial measurements of specific observables. This setup has two main advantages: theoretically, it is amenable to analytical computations, especially within conformal field theories. Experimentally, it requires only a linear number of measurements, rather than an exponential one, to probe the properties of the ensemble. As a first step in exploring the observable-projected ensemble, we investigate its entanglement properties in conformal field theory and perform a detailed analysis of the free compact boson.

Milekhin, Alexey [California Institute of Technolo↗
DOE OSTI2024

A collinear perspective on the Regge limit

The high energy (Regge) limit provides a playground for understanding all loop structures of scattering amplitudes, and plays an important role in the description of many phenomenologically relevant cross-sections. While well understood in the planar limit, the structure of non-planar corrections introduces many fascinating complexities, for which a general organizing principle is still lacking. We study the structure of multi-reggeon exchanges in the context of the effective field theory for forward scattering, and derive their factorization into collinear operators (impact factors) and soft operators. We derive the structure of the renormalization group consistency equations in the effective theory, showing how the anomalous dimensions of the soft operators are related to those of the collinear operators, allowing us to derive renormalization group equations in the Regge limit purely from a collinear perspective. The rigidity of the consistency equations provides considerable insight into the all orders organization of Regge amplitudes in the effective theory, as well as its relation to other approaches. Along the way we derive a number of technical results that improve the understanding of the effective theory. We illustrate this collinear perspective by re-deriving all the standard BFKL equations for two-Glauber exchange from purely collinear calculations, and we show that this perspective provides a number of conceptual and computational advantages as compared to the standard view from soft or Glauber physics. We anticipate that this formulation in terms of collinear operators will enable a better understanding of the relation between BFKL and DGLAP in gauge theories, and facilitate the analysis of renormalization group evolution equations describing Reggeization beyond next-to-leading order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗