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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Transforming the bootstrap: using Transformers to compute scattering amplitudes in planar N = 4 Super Yang-Mills theory

Abstract We pursue the use of deep learning methods to improve state-of-the-art computations in theoretical high-energy physics. Planar N = 4 Super Yang-Mills theory is a close cousin to the theory that describes Higgs boson production at the Large Hadron Collider; its scattering amplitudes are large mathematical expressions containing integer coefficients. In this paper, we apply Transformers to predict these coefficients. The problem can be formulated in a language-like representation amenable to standard cross-entropy training objectives. We design two related experiments and show that the model achieves high accuracy (> 98%) on both tasks. Our work shows that Transformers can be applied successfully to problems in theoretical physics that require exact solutions.

Cai, Tianji (ORCID:0000000232359486)↗
DOE OSTI2021

Joint influence of γ–irradiation and high temperature shear grinding on the IR spectra and surface–energy properties of polyethylene

The optical and surface-energy properties of polyethylene (PE) subjected to γ-irradiation and post-radiation, high temperature, shear grinding are presented. Comparison of the IR spectra of the initial and γ-irradiated PE shows that oxygen-containing groups and unsaturated bonds in the polymer macromolecules are formed and accumulate during their radiolysis in air, increasing with γ-irradiation dose. A redistribution of the products of radiation-chemical conversion on the surface of the polymer granules throughout the entire volume of the powder occurs after high-temperature shear milling to a powder as observed in the IR spectrum. Polar functional groups due to oxidation reactions are observed on the surface layer of the sample after post-radiation grinding. Furthermore, the initial polymer surface is weakly basic with an acidity parameter of -0.34. The value of the acidity parameter of the sample made of ground irradiated PE has an acidic surface with an acidity parameter of 0.65. γ irradiation of the secondary processing of PE waste with high-temperature shear grinding is a promising approach to obtain a secondary PE powder with specified parameters and different degrees of functionalization.

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

Unveiling the Role of Surface Ir-Oxo Species in O 2 Evolution at IrO 2 Electrocatalysts via Embedded Cluster Multireference Calculations

Understanding the mechanisms driving the oxygen evolution reaction (OER) on iridium oxide (IrO 2 )-based catalysts is essential to improving their performance and enabling an actual scale-up of water-splitting photoelectrochemical cells. The mechanistic pathways at IrO 2 interfaces have been extensively investigated computationally using density functional theory (DFT), which predicts a high-energy barrier for the last step of the OER of molecular oxygen detachment and release from the catalyst surface. Nevertheless, surface O 2 over- and under-binding results by standard generalized gradient approximation and hybrid density functionals, respectively, call for further analysis of this crucial step via multireference methods. Aiming at unveiling the nature of such a barrier, we hereby address the formation of O 2 from the most-stable IrO 2 (110) surface with both periodic DFT and an electrostatic embedded cluster approach at the n-electron valence-state perturbation theory. With this multireference approach, we find a value for the aforementioned energy barrier that is much closer to experimental indications than DFT ones. Here, an in-depth analysis of the involved molecular orbitals suggests that the origin of this barrier is related to the breaking of a π interaction between O 2 and Ir surface atom and to a significant additional O 2 interaction with adjacent electrophilic Ir-oxo species, which is present under experimental operating conditions. Besides shedding light on the mechanism of the OER on IrO 2 , these findings point out the importance of multireference methods for dissecting complex reactions at electrocatalytic interfaces and pave the route for further investigations with effective embedding approaches.

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

Momentum shift and on-shell recursion relation for electroweak theory

We study the all-line transverse (ALT) shift which we developed for on-shell recursion of amplitudes for particles of any mass. We discuss the validity of the shift for general theories of spin ≤1, and illustrate the connection between Ward identity and constructibility for massive spin-1 amplitude under the ALT shift. We apply the shift to the electroweak theory, and various four-point scattering amplitudes among electroweak gauge bosons and fermions are constructed. We show explicitly that the four-point gauge boson contact terms in massive electroweak theory automatically arise after recursive construction, independent of UV completion, and they automatically cancel the terms growing as (energy) 4 at high energy. We explore UV completion of the electroweak theory that cancels the remaining (energy) 2 terms and impose unitarity requirements to constrain additional couplings. The ALT shift framework allows consistent treatment in dealing with contact term ambiguities for renormalizable massive and massless theories, which we show can be useful in studying real-world amplitudes with massive spinors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Theories of Relativistic Dissipative Fluid Dynamics

Relativistic dissipative fluid dynamics finds widespread applications in high-energy nuclear physics and astrophysics. However, formulating a causal and stable theory of relativistic dissipative fluid dynamics is far from trivial; efforts to accomplish this reach back more than 50 years. In this review, we give an overview of the field and attempt a comparative assessment of (at least most of) the theories for relativistic dissipative fluid dynamics proposed until today and used in applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Regge limit of one-loop string amplitudes

We study the high-energy limit of 2 → 2 one-loop string amplitudes at fixed momentum transfer. For the closed string, the high-energy behavior of the amplitudes can be determined from Regge theory just like in field theory, as was first discussed by Amati, Ciafaloni and Veneziano. However, field theory intuition partially breaks down for the open-string amplitude, where amplitudes can exhibit surprising asymptotics in the high-energy limit depending on the topology of the diagram. We call this phenomenon Regge attenuation. We extract Regge limits by a combination of unitarity cuts and saddle-point analysis. We show that the leading contribution of the planar open-string amplitude is sufficiently simple that we can extract it at any loop order. This allows us to resum the genus expansion in a certain limit and demonstrate that the leading Regge trajectory remains linear in that limit.

Banerjee, Pinaki [ICTP South American Institute fo↗
DOE OSTI2022

Expanding the Material Search Space for Multivalent Cathodes

Multivalent batteries are an energy storage technology with the potential to surpass lithium-ion batteries; however, their performance have been limited by the low voltages and poor solid-state ionic mobility of available cathodes. A computational screening approach to identify high-performance multivalent intercalation cathodes among materials that do not contain the working ion of interest has been developed, which greatly expands the search space that can be considered for material discovery. This approach has been applied to magnesium cathodes as a proof of concept, and four resulting candidate materials [NASICON V 2 (PO 4 ) 3 , birnessite NaMn 4 O 8 , tavorite MnPO 4 F, and spinel MnO 2 ] are discussed in further detail. In examining the ion migration environment and associated Mg 2+ migration energy in these materials, local energy maxima are found to correspond with pathway positions where Mg 2+ passes through a plane of anion atoms. While previous studies have established the influence of local coordination on multivalent ion mobility, these results suggest that considering both the type of the local bonding environment and available free volume for the mobile ion along its migration pathway can be significant for improving solid-state mobility.

25 ENERGY STORAGE↗
DOE OSTI2023

Creating a High Energy Alert System for the HAWC Gamma Ray Observatory [Slides]

One of the greatest mysteries in astrophysics is exactly how Cosmic Rays (CRs) are accelerated up to extremely high energies within our galaxy. Hadronic models of possible CR accelerators, including supernova remnants and pulsars, require the production of both gamma rays and neutrinos at these sources. Searching for coincidences between neutrino and the highest energy gamma ray observations can help confirm these theories. The High Altitude Water Cherenkov (HAWC) observatory is a ground based gamma ray observatory located at 4100m in Puebla, Mexico. HAWC is able to detect gamma rays with energies greater than 100 TeV, has a wide field of view, and a 95% duty cycle, making it ideal for these types of coincidence searches. This work aims to create a high energy alert system for HAWC, sending out an alert to other experiments for gamma ray events it sees above 56 TeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2023

Creating a high energy alert system for the HAWC gamma ray observatory

One of the greatest mysteries in astrophysics is exactly how Cosmic Rays (CRs) are accelerated up to extremely high energies within our galaxy. The highest-energy galactic CRs are associated with gamma rays at ~100 TeV. Hadronic models of possible CR accelerators, including supernova remnants and pulsars, require the production of both gamma rays and neutrinos at these sources. Searching for coincidences between neutrino and the highest energy gamma ray observations can help confirm these theories. The High Altitude Water Cherenkov (HAWC) observatory is a ground based gamma ray observatory located in Puebla, Mexico. HAWC is able to detect gamma rays with energies greater than 100 TeV. It has a wide field of view and a 95% duty cycle, making it ideal for these types of coincidence searches. This work aims to create a high energy alert system for HAWC, sending out an alert to other experiments for high-energy gamma ray events it sees.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Single inclusive hadron production in DIS at small x: next to leading order corrections

We calculate the one-loop corrections to single inclusive hadron production in Deep Inelastic Scattering (DIS) at small x in the forward rapidity region using the Color Glass Condensate formalism. We show that the divergent parts of the next to leading order (NLO) corrections either cancel among each other or lead to x (rapidity) evolution of the leading order (LO) dipole cross section according to the JIMWLK evolution equation and DGLAP evolution of the parton-hadron fragmentation function. The remaining finite parts constitute the NLO (α s ) corrections to the LO single inclusive hadron production cross section in DIS at small x.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Quantum field theory with the generalized uncertainty principle II: Quantum Electrodynamics

Highlights: • Relativistic Generalized Uncertainty Principle gives Frame independent minimum length. • Quantum Gravity modified Dirac equation from Modified Klein–Gordon Equations. • There exists a Quantum Gravity modified Lagrangian for a spinor field theory. • Feynman vertices contain 2 fermions & up to 5 gauge bosons are allowed. • Minimum length modifies the amplitude of Electrodynamic electron–muon scattering. Continuing our earlier work on the application of the Relativistic Generalized Uncertainty Principle (RGUP) to quantum field theories, in this paper we study Quantum Electrodynamics (QED) with minimum length. We obtain expressions for the Lagrangian, Feynman rules and scattering amplitudes of the theory, and discuss their consequences for current and future high energy physics experiments. We hope this will provide an improved window for testing Quantum Gravity effects in the laboratory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Direct Deoxygenation of Phenol over Fe-Based Bimetallic Surfaces Using On-the-Fly Surrogate Models

We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regression (GPR) calculator. Our test calculations demonstrate that the GPR calculator achieves up to 3 times speedup compared to conventional density functional theory calculations while maintaining high accuracy, with energy barrier errors below 0.015 eV. Using GPR-NEB, we systematically examine the DDO mechanism on pure Fe(110) and surfaces modified with Co and Ni in both top and subsurface layers. Our results show that subsurface Co and Ni substitutions preserve favorable thermodynamics and kinetics for both C–O bond cleavage and C–H bond formation, comparable to those on the pure Fe(110) surface. In contrast, top-layer substitutions generally increase the C–O bond cleavage barrier, render the step endothermic, and result in significantly higher reverse reaction rates, making DDO unfavorable on these surfaces. This work demonstrates the effectiveness of GRR-accelerated transition state searches for complex surface reactions and provides insights into rational design of bimetallic catalysts for selective deoxygenation.

Aromatic compounds↗
DOE OSTI2021

Isotope dependence of beta-induced Alfvén eigenmode (BAE) and low frequency mode (LFM) stability in DIII-D

The stability of beta-induced Alfvén eigenmodes (BAE) and the low frequency modes (LFMs) that were formerly called beta-induced Alfvén-acoustic eigenmodes is discussed. Here, after a brief summary of previous publications on the stability in DIII-D beam-heated, reversed-shear, deuterium plasmas with deuterium neutral beam injection (NBI), new observations in mixed hydrogen and deuterium plasmas are reported. With deuterium NBI, BAEs are at least as unstable in mixed-species plasmas as in deuterium plasmas; however, with hydrogen NBI, the BAEs are stable. In contrast, the LFMs are unaffected by changes in beam species, consistent with the previous observation that LFMs are not driven by high-energy beam ions. As predicted by theory, the LFMs appear more unstable in mixed species plasmas than in pure deuterium discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2020

Improving inference with matrix elements and machine learning

Particle physics processes bring together a high-energy amplitude described by quantum field theory and nonperturbative effects and detector interactions described by complex computer simulations. We review some recently developed multivariate inference techniques that leverage this structure and combine matrix-element information with machine learning. Automated by the MadMiner package, the new techniques have been applied to multiple problems in particle physics, allowing for stronger limits than traditional analysis methods and showing their potential to improve the sensitivity of the LHC legacy measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗