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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
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DOE OSTI2022

Preliminary Chlorine Worth Study Benchmark Evaluation

The Chlorine Worth Studies (CWS) experiments with polyvinyl chloride (PVC with chemical formula (C 2 H 3 Cl) n ), chlorinated polyvinyl chloride (CPVC with chemical formula (C 9 H 11 Cl 7 ) n ), and high density polyethylene (HDPE with chemical formula (CH 2 ) n ) were a series of measurements performed at the National Criticality Experiments Research Center (NCERC). The purpose of the CWS experiments was to perform integral experiments that were highly sensitive to the thermal 35 Cl(n,γ) reaction and matched the sensitivities of aqueous chloride operations at the plutonium facility at Los Alamos National Laboratory (LANL). The CWS experiments were performed on the Planet critical assembly machine at NCERC and utilized weapons grade plutonium (WGPu) plates as fuel. The design process and design of the CWS experiment were discussed previously. This paper discusses the benchmark evaluation of the experiment, intended for the International Criticality Safety Benchmark Evaluation Project (ICSBEP). Criticality calculations were performed with MCNP version 6.3. Results presented here are preliminary, as the benchmark has not yet been submitted to the ICSBEP.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Borate salts, polymers and composites

Described herein are borate salts useful as additives, binders, and electrolyte salts for solid state lithium ion batteries. In particular, the borate salts of Formula (I), Formula (II) and Formula (III) as described herein: can be polymerized, or can be bound to an existing polymer, to provide polymeric binders for ceramic solid state electrolytes that are themselves capable of ion transport independent of the ceramic.

Liao, Chen↗
DOE OSTI2021

A Feynman-Kac based numerical method for the exit time probability of a class of transport problems

The exit time probability, which gives the likelihood that an initial condition leaves a prescribed region of the phase space of a dynamical system at, or before, a given time, is arguably one of the most natural and important transport problems. In this work, we present an accurate and efficient numerical method for computing this probability for systems described by non-autonomous (time-dependent) stochastic differential equations (SDEs) or their equivalent Fokker-Planck partial differential equations. The method is based on the direct approximation of the Feynman-Kac formula that establishes a link between the adjoint Fokker-Planck equation and the forward SDE. The Feynman-Kac formula is approximated using the Gauss-Hermite quadrature rules and piecewise cubic Hermite interpolating polynomials, and a GPU accelerated matrix representation is used to compute the entire time evolution of the exit time probability using a single pass of the algorithm. The method is unconditionally stable, exhibits second order convergence in space, first order convergence in time, and it is straightforward to parallelize. Applications are presented to the advection diffusion of a passive tracer in a fluid flow exhibiting chaotic advection, and to the runaway acceleration of electrons in a plasma in the presence of an electric field, collisions, and radiation damping. Benchmarks against analytical solutions as well as comparisons with explicit and implicit finite difference standard methods for the adjoint Fokker-Planck equation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Contributions to Lignomics: Stochastic Generation of Oligomeric Lignin Structures for Interpretation of MALDI–FT‐ICR‐MS Results

The lack of standards to identify oligomeric molecules is a challenge for the analysis of complex organic mixtures. High-resolution mass spectrometry—specifically, Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS)—offers new opportunities for analysis of oligomers with the assignment of formulae (C x H y O z ) to detected peaks. However, matching a specific structure to a given formula remains a challenge due to the inability of FT-ICR MS to distinguish between isomers. Additional separation techniques and other analyses (e.g., NMR spectroscopy) coupled with comparison of results to those from pure compounds is one route for assignment of MS peaks. Unfortunately, this strategy may be impractical for complete analysis of complex, heterogeneous samples. In this study we use computational stochastic generation of lignin oligomers to generate a molecular library for supporting the assignment of potential candidate structures to compounds detected during FT-ICR MS analysis. Furthermore, this approach may also be feasible for other macromolecules beyond lignin.

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

Comparative Analyses of Bioequivalence Assessment Methods for In Vitro Permeation Test Data

ABSTRACT For topical, dermatological drug products, an in vitro option to determine bioequivalence (BE) between test and reference products is recommended. In particular, in vitro permeation test (IVPT) data analysis uses a reference‐scaled approach for two primary endpoints, cumulative penetration amount (AMT) and maximum flux ( J max ), which takes the within donor variability into consideration. In 2022, the Food and Drug Administration (FDA) published a draft IVPT guidance that includes statistical analysis methods for both balanced and unbalanced cases of IVPT study data. This work presents a comprehensive evaluation of various methodologies used to estimate critical parameters essential in assessing BE. Specifically, we investigate the performance of the FDA draft IVPT guidance approach alongside alternative empirical and model‐based methods utilizing mixed‐effects models. Our analyses include both simulated scenarios and real‐world studies. In simulated scenarios, empirical formulas consistently demonstrate robustness in approximating the true model, particularly in effectively addressing treatment–donor interactions. Conversely, the effectiveness of model‐based approaches heavily relies on precise model selection, which significantly influences their results. The research emphasizes the importance of accurate model selection in model‐based BE assessment methodologies. It sheds light on the advantages of empirical formulas, highlighting their reliability compared to model‐based approaches and offers valuable implications for BE assessments. Our findings underscore the significance of robust methodologies and provide essential insights to advance their understanding and application in the assessment of BE, employed in IVPT data analysis.

Leon, Sami↗
DOE OSTI2021

Factorization at subleading power and endpoint divergences in h → γγ decay. Part II. Renormalization and scale evolution

Building on the recent derivation of a bare factorization theorem for the b-quark induced contribution to the h → γγ decay amplitude based on soft-collinear effective theory, we derive the first renormalized factorization theorem for a process described at subleading power in scale ratios, where λ = m b /M h « 1 in our case. We prove two refactorization conditions for a matching coefficient and an operator matrix element in the endpoint region, where they exhibit singularities giving rise to divergent convolution integrals. The refactorization conditions ensure that the dependence of the decay amplitude on the rapidity regulator, which regularizes the endpoint singularities, cancels out to all orders of perturbation theory. We establish the renormalized form of the factorization formula, proving that extra contributions arising from the fact that “endpoint regularization” does not commute with renormalization can be absorbed, to all orders, by a redefinition of one of the matching coefficients. We derive the renormalization-group evolution equation satisfied by all quantities in the factorization formula and use them to predict the large logarithms of order $αα^2_sL^k$ in the three-loop decay amplitude, where $L=ln(-M^2_h/m^2_b)$ and k = 6, 5, 4, 3. We find perfect agreement with existing numerical results for the amplitude and analytical results for the three-loop contributions involving a massless quark loop. On the other hand, we disagree with the results of previous attempts to predict the series of subleading logarithms $~αα^n_sL^{2n+1}$

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Geometric secret sharing in a model of Hawking radiation

We consider a black hole in three dimensional AdS space entangled with an auxiliary radiation system. We model the microstates of the black hole in terms of a field theory living on an end of the world brane behind the horizon, and allow this field theory to itself have a holographic dual geometry. This geometry is also a black hole since entanglement of the microstates with the radiation leaves them in a mixed state. This “inception black hole” can be purified by entanglement through a wormhole with an auxiliary system which is naturally identified with the external radiation, giving a realization of the ER=EPR scenario. In this context, we propose an extension of the Ryu-Takayanagi (RT) formula, in which extremal surfaces computing entanglement entropy are allowed to pass through the brane into its dual geometry. This new rule reproduces the Page curve for evaporating black holes, consistently with the recently proposed “island formula”. We then separate the radiation system into pieces. Our extended RT rule shows that the entanglement wedge of the union of radiation subsystems covers the black hole interior at late times, but the union of entanglement wedges of the subsystems may not. This result points to a secret sharing scheme in Hawking radiation wherein reconstruction of certain regions in the interior is impossible with any subsystem of the radiation, but possible with all of it.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

$\mathrm{Z}$ero-jettiness resummation for top-quark pair production at the $\mathrm{LHC}$

We study the resummation of the 0-jettiness resolution variable $\mathcal{T}_o$ for the top-quark pair production process in hadronic collisions. Starting from an effective theory framework we derive a factorisation formula for this observable which allows its resummation at any logarithmic order in the $\mathcal{T}_o$→ o limit. We then calculate the $\mathcal{O}(a_s)$ corrections to the soft function matrices and, by employing renormalisation group equation methods, we obtain the ingredients for the resummation formula up to next-to-next-to-leading logarithmic (NNLL) accuracy. We study the impact of these corrections to the 0-jettiness distribution by comparing predictions at different accuracy orders: NLL, NLL', NNLL and Approximate NNLL' (NNLL$^{'}_{a}$). We match these results to the corresponding fixed order calculations both at leading order and next-to-leading order for the $t\bar{t}$+jet production process, obtaining the most accurate prediction of the 0-jettiness distribution for the top-quark pair production process at NNLL$^{'}_{a}$+NLO accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Entanglement island, miracle operators and the firewall

In this paper, we obtain some general results on information retrieval from the black hole interior, based on the recent progress on quantum extremal surface formula and entanglement island. We study an AdS black hole coupled to a bath with generic dynamics, and ask whether it is possible to retrieve information about a small perturbation in the interior from the bath system. We show that the one-norm distance between two reduced states in a bath region A is equal to the same quantity in the bulk quantum field theory for region AI where I is the entanglement island of A. This is a straightforward generalization of bulk-boundary correspondence in AdS/CFT. However, we show that a contradiction arises if we apply this result to a special situation when the bath dynamics includes a unitary operation that carries a particular measurement to a region A and send the result to another region W. Physically, the contradiction arises between transferability of classical information during the measurement, and non-transferability of quantum information which determines the entanglement island. We propose that the resolution of the contradiction is to realize that the state reconstruction formula does not apply to the special situation involving interior-information-retrieving measurements. This implies that the assumption of smooth replica AdS geometry with boundary condition set by the flat space bath has to break down when the particular measurement operator is applied to the bath. Using replica trick, we introduce an explicitly construction of such operator, which we name as “miracle operators”. From this construction we see that the smooth replica geometry assumption breaks down because we have to introduce extra replica wormholes connecting with the “simulated blackholes” introduced by the miracle operator. We study the implication of miracle operators in understanding the firewall paradox.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Comments on the entanglement spectrum of de Sitter space

We argue that the Schwarzschild-de Sitter black hole entropy formula does not imply that the entanglement spectrum of the vacuum density matrix of de Sitter space is flat. Specifically, we show that the expectation value of a random projection operator of dimension d >> 1, on a Hilbert space of dimension D >> d and in a density matrix ρ = e –K with strictly positive spectrum, is $\frac{d}{D} \large{(}1 + o \large{(}\frac{1}{\sqrt{d}}\large{)}$, independent of the spectrum of the density matrix. In addition, for a suitable class of spectra the asymptotic estimates Tr (ρK) ~ ln D – o(1) and Tr [ρ(K – $\langle$K$\rangle$) 2 ] = a $\langle$K$\rangle$ are compatible for any order one constant a. We discuss a simple family of matrix models and projections that can replicate such modular Hamiltonians and the SdS entropy formula.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

From boundary data to bound states. Part II. Scattering angle to dynamical invariants (with twist)

We recently introduced in [9] a boundary-to-bound dictionary between gravitational scattering data and observables for bound states of non-spinning bodies. In this paper, we elaborate further on this holographic map. We start by deriving the following — remarkably simple — formula relating the periastron advance to the scattering angle: $ΔΦ(J,ε)=χ(J,ε)+χ(-J,ε)$, via analytic continuation in angular momentum and binding energy. Using explicit expressions from [9], we confirm its validity to all orders in the Post-Minkowskian (PM) expansion. Furthermore, we reconstruct the radial action for the bound state directly from the knowledge of the scattering angle. The radial action enables us to write compact expressions for dynamical invariants in terms of the deflection angle to all PM orders, which can also be written as a function of the PM-expanded amplitude. As an example, we reproduce our result in [9] for the periastron advance, and compute the radial and azimuthal frequencies and redshift variable to two-loops. Agreement is found in the overlap between PM and Post-Newtonian (PN) schemes. Last but not least, we initiate the study of our dictionary including spin. We demonstrate that the same relation between deflection angle and periastron advance applies for aligned-spin contributions, with J the (canonical) total angular momentum. Explicit checks are performed to display perfect agreement using state-of-the-art PN results in the literature. Using the map between test- and two-body dynamics, we also compute the periastron advance up to quadratic order in spin, to one-loop and to all orders in velocity. We conclude with a discussion on the generalized ‘impetus formula’ for spinning bodies and black holes as ‘elementary particles’. Our findings here and in [9] imply that the deflection angle already encodes vast amount of physical information for bound orbits, encouraging independent derivations using numerical and/or self-force methodologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Two loop renormalization of scalar theories using a geometric approach

We derive a general formula for two-loop counterterms in Effective Field Theories (EFTs) using a geometric approach. This formula allows the two-loop results of our previous paper to be applied to a wide range of theories. The two-loop results hold for loop graphs in EFTs where the interaction vertices contain operators of arbitrarily high dimension, but at most two derivatives. We also extend our previous one-loop result to include operators with an arbitrary number of derivatives, as long as there is at most one derivative acting on each field. The final result for the two-loop counterterms is written in terms of geometric quantities such as the Riemann curvature tensor of the scalar manifold and its covariant derivatives. As applications of our results, we give the two-loop counterterms and renormalization group equations for the O(n) EFT to dimension six, the scalar sector of the Standard Model Effective Field Theory (SMEFT) to dimension six, and chiral perturbation theory to order p 6 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Orders of vanishing and U(1) charges in F-theory

Many interesting questions about F-theory models, including several concerning the F-theory swampland, involve massless matter charged under U(1) gauge symmetries. It is therefore important to better understand the geometric properties of F-theory models realizing various U(1) charges. We propose that, for F-theory models described by elliptic fibrations in Weierstrass form, the U(1) charge of light matter is encoded in the orders of vanishing of the section components corresponding to the U(1) gauge symmetry. We give specific equations relating the U(1) charges to the orders of vanishing that seem to hold for both U(1)-charged singlets and for matter additionally charged under a simply-laced nonabelian gauge algebra. Our formulas correctly describe properties of F-theory models in the prior literature, and we give an argument that they should describe the orders of vanishing for arbitrarily high U(1) charges. They also resemble formulas for the p-adic valuations of elliptic divisibility sequences developed by Stange. These proposals could serve as a U(1) analogue of the Katz-Vafa method, allowing one to determine U(1) charges without resolution. Additionally, they predict geometric information about F-theory models with general U(1) charges, which may be useful for exploring the F-theory landscape and swampland.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Analyticity of replica correlators and modular ETH

We study the two point correlation function of a local operator on an n -sheeted replica manifold corresponding to the half-space in the vacuum state of a conformal field theory. In analogy with the inverse Laplace transform, we define the Renyi transform of this correlation function, which is a function of one complex variable w, dual to the Renyi parameter n . Inspired by the inversion formula of Caron-Huot, we argue that if the Renyi transform ƒ(w) has bounded behavior at infinity in the complex w plane, the discontinuity of the Renyi transform disc ƒ(w) provides the unique analytic continuation in n of the original replica correlation function. We check our formula by explicitly calculating the Renyi transform of a particular replica correlator in a large N holographic CFT d in dimensions d > 2. We also discover that the discontinuity of the Renyi transform is related to the matrix element of local operators between two distinct eigenstates of the modular Hamiltonian. We calculate the Renyi transform in 2 d conformal field theories, and use it to extract the off-diagonal elements of (modular) ETH. We argue that in 2 d , this is equivalent to the off-diagonal OPE coefficients of a CFT and show that our technique exactly reproduces recent results in the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Finite N indices and the giant graviton expansion

The superconformal index of N = 4 super-Yang Mills theory with U(N) gauge group can be written as a matrix integral over the gauge group. Recently, Murthy demonstrated that this integral can be reexpressed as a sum of terms corresponding to a giant graviton expansion of the index, and provided an explicit formula for the case of a single giant graviton. Here we give similar explicit formulae for an arbitrary number, m ≥ 1, of giant gravitons. We provide 1/2 and 1/16 BPS index examples up to the order where three giant gravitons contribute and demonstrate that the expansion of the matrix integral differs from the giant graviton expansion computed in the supergravity dual. This shows that the giant graviton expansion is not necessarily unique once two or more giant gravitons start appearing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Radiative corrections relating leptoquark-fermion couplings probed at low and high energy

Scalar leptoquarks (LQ) with masses between 2 TeV and 50 TeV are prime candidates to explain deviations between measurements and Standard-Model predictions in decay observables of b-flavored hadrons (“flavor anomalies”). Explanations of low-energy data often involve $\mathcal{O}$ (1) LQ-quark-lepton Yukawa couplings, especially when collider bounds enforce a large LQ mass. This calls for the calculation of radiative corrections involving these couplings. Studying such corrections to LQ-mediated b → cτν and b → sℓ + ℓ − amplitudes, we find that they can be absorbed into finite renormalizations of the LQ Yukawa couplings. If one wants to use Yukawa couplings extracted from low-energy data for the prediction of on-shell LQ decay rates, one must convert the low-energy couplings to their high-energy counterparts, which subsume the corrections to the on-shell LQ-quark-lepton vertex. We present compact formulae for these correction factors and find that in scenarios with S 1 , R 2 , or S 3 LQ the high-energy coupling is always smaller than the low-energy one, which weakens the impact of collider data on the determination of the allowed parameter spaces. For the R 2 scenario addressing b → cτν, in which one of the two involved Yukawa coupling must be significantly larger than 1, we find this coupling reduced by 15% at high energy. If both S 1 and R 2 are present, the high-energy coupling can also be larger and the size of the correction is unbounded, because tree contribution and vertex corrections involve different couplings. We further present the conversion formula to the $\overline{MS}$ scheme for the Yukawa couplings of the S 3 scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Sterile neutrinos and neutrinoless double beta decay in effective field theory

We investigate neutrinoless double beta decay (0νββ) in the presence of sterile neutrinos with Majorana mass terms. These gauge-singlet fields are allowed to interact with Standard-Model (SM) fields via renormalizable Yukawa couplings as well as higher-dimensional gauge-invariant operators up to dimension seven in the Standard Model Effective Field Theory extended with sterile neutrinos. At the GeV scale, we use Chiral effective field theory involving sterile neutrinos to connect the operators at the level of quarks and gluons to hadronic interactions involving pions and nucleons. This allows us to derive an expression for 0νββ rates for various isotopes in terms of phase-space factors, hadronic low-energy constants, nuclear matrix elements, the neutrino masses, and the Wilson coefficients of higher-dimensional operators. The required hadronic low-energy constants and nuclear matrix elements depend on the neutrino masses, for which we obtain interpolation formulae grounded in QCD and chiral perturbation theory that improve existing formulae that are only valid in a small regime of neutrino masses. The resulting framework can be used directly to assess the impact of 0νββ experiments on scenarios with light sterile neutrinos and should prove useful in global analyses of sterile-neutrino searches. We per- form several phenomenological studies of 0νββ in the presence of sterile neutrinos with and without higher-dimensional operators. We find that non-standard interactions involving sterile neutrinos have a dramatic impact on 0νββ phenomenology, and next-generation experiments can probe such interactions up to scales of $\mathcal O$ (100) TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Factorization for azimuthal asymmetries in SIDIS at next-to-leading power

Differential measurements of the semi-inclusive deep inelastic scattering (SIDIS) process with polarized beams provide important information on the three-dimensional structure of hadrons. Among the various observables are azimuthal asymmetries that start at subleading power, and which give access to novel transverse momentum dependent distributions (TMDs). Theoretical predictions for these distributions are currently based on the parton model rather than a rigorous factorization based analysis. Working under the assumption that leading power Glauber interactions do not spoil factorization at this order, we use the Soft Collinear Effective Theory to derive a complete factorization formula for power suppressed hard scattering effects in SIDIS. This yields generalized definitions of the TMDs that depend on two longitudinal momentum fractions (one of them only relevant beyond tree level), and a complete proof that only the same leading power soft function appears and can be absorbed into the TMD distributions at this order. We also show that perturbative corrections can be accounted for with only one new hard coefficient. Factorization formulae are given for all spin dependent structure functions which start at next-to-leading power. Prospects for improved subleading power predictions that include resummation are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗