Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Classical field theory”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum computation of mass gap in an asymptotically free theory

In relativistic field theories, the mass spectrum is given by the difference between the energy of the vacuum and the excited states. Near the continuum limit, the cancellation between these two values leads to loss of precision. We propose a method to extract the mass gap directly using quantum computers and apply it to a particular version of the nonlinear $σ$-model with the correct continuum limit and perform calculations in quantum hardware (at strong coupling) and simulation in classical computers (at weak coupling).

Bedaque, Paulo F. [Maryland U.] (ORCID:00000001521↗
DOE OSTI2021

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water

Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of the solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for basic length and energy scales of ion solvation, computer simulations indicate not only its quantitative inaccuracies but also its inability to capture some basic and important aspects of microscopic polarization response. Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it. The adaptation is motivated by analyzing the orientational response of an isolated water molecule whose dipole is rigidly constrained. Its free energy suggests a Hamiltonian for dipole fluctuations that accounts implicitly for the influence of higher-order multipole moments while respecting constraints of molecular geometry. Finally, we propose a field theory with the suggested form, whose nonlinear response breaks the charge symmetry of ion solvation. An approximate variational solution of this theory, with a single adjustable parameter, yields solvation free energies that agree closely with simulation results over a considerable range of solute size and charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals

Several studies suggest that metal ordering within metal–organic frameworks (MOFs) is important for understanding how MOFs behave in relevant applications; however, these siting trends can be difficult to determine experimentally. To garner insight into the energetic driving forces that may lead to nonrandom ordering within heterometallic MOFs, we employ density functional theory (DFT) calculations on several bimetallic metal–organic crystals composed of Nd and Yb metal atoms. We also investigate the metal siting trends for a newly synthesized MOF. Our DFT-based energy of mixing results suggest that Nd will likely occupy sites with greater access to electronegative atoms and that local homometallic domains within a mixed-metal Nd–Yb system are favored. We also explore the use of less computationally extensive methods such as classical force fields and cluster expansion models to understand their feasibility for large system sizes. Here, this study highlights the impact of metal ordering on the energetic stability of heterometallic MOFs and crystal structures.

energy of mixing↗
DOE OSTI2020

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

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

1/N Expansion↗
DOE OSTI2025

Generalizable machine learning potentials for quantum-accurate predictions of non-equilibrium behavior in 2D materials

Machine learning interatomic potentials (ML-IAPs) are emerging as transformative tools in materials modeling, promising quantum-level accuracy at a fraction of the computational cost. However, their ability to generalize beyond equilibrium configurations and to reliably capture defect- and temperature-driven behavior remains underexplored. Here, we develop and benchmark two state-of-the-art ML-IAPs, Spectral Neighbor Analysis Potential (SNAP) and Allegro, on a comprehensive dataset for monolayer MoSe₂. Using density functional theory (DFT) as the reference, we evaluate their performance in capturing stress–strain behavior, phase transition energetics, defect evolution, edge stability, and fracture toughness. Allegro, a deep equivariant neural network potential, surpasses both SNAP and the classical Tersoff potential in accuracy, efficiency, and transferability. Importantly, both ML potentials accurately reproduce experimental fracture measurements and ab initio predictions of inversion domain formation—phenomena well beyond their training sets. Our findings establish ML-IAPs as viable replacements for traditional force fields in the study of non-equilibrium mechanical phenomena, enabling large-scale, high-fidelity simulations in 2D materials and beyond. In conclusion, this work provides a broadly applicable framework for data-driven modeling of structural and functional transformations under extreme conditions.

2D materials↗
DOE OSTI2020

Time dependence of reflected entropy in rational and holographic conformal field theories

We calculate the time dependence of the reflected entropy of two disconnected regions after a global quench in (1 + 1)-dimensional conformal field theories and in large temperature limit. For rational conformal field theories, we find that the time evolution of the reflected entropy is the same as that of the mutual information. We get the same result for holographic theories in the limit where the separation between disconnected regions is much smaller than their respective sizes. We discuss how this result is consistent with the quasi-particle picture of Calabrese and Cardy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quasilinear theory: the lost ponderomotive effects and why they matter

Quasilinear theory (QLT) has been used for modeling wave–plasma interactions for decades but remains largely heuristic. Plasma inhomogeneity, ponderomotive effects, microscopic fluctuations, and collisions are not easily accommodated from first principles in QLT, and typically are ignored entirely, due to the limitations of the standard Fourier–Laplace global-mode approach. This results in inconsistencies, for example, violation of the action conservation for nonresonant waves. However, these issues can be avoided, and the theory can be substantially generalized and corrected, if QLT is formulated using more suitable analytical tools, particularly, the Weyl symbol calculus. Here, an attempt is made to deliver an accessible review of this modern formulation, provide intuitive calculations for special cases, and elaborate on the connection with the ‘oscillation-center QLT’ originally proposed by Dewar (Phys Fluids 16:1102, 1973). A Fokker–Planck equation for a ‘dressed’ distribution is derived from the Klimontovich equation and captures quasilinear diffusion, ponderomotive forces, and interactions with background fields for a generic Hamiltonian, so many known formulations of QLT for specific plasma models become corollaries of a single unifying theory. Also, waves are allowed to be off-shell (not constrained by a dispersion relation), which allows them to accommodate microscopic fluctuations. This leads to a collision integral of the Balescu–Lenard type that has all the usual properties but is not restricted to any specific plasma model. For on-shell waves, a generalized version of the classic oscillation-center QLT is obtained. Finally, combined with the wave-kinetic equation, this formulation not only conserves particles, momentum, and energy, like the classic QLT but also reinstates the action conservation for nonresonant waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

TCC in the interior of moduli space and its implications for the string landscape and cosmology

We consider the classical Friedmann-Robertson-Walker solutions that describe a universe undergoing a transition from an accelerating expansion phase in the past to an eternal decelerating expansion phase in the future, driven by a scalar field evolving in a potential energy landscape. We show that any solution for which the accelerating phase violates the Trans-Planckian Censorship Conjecture (TCC), even in the interior of moduli space, never approaches the asymptotic vacuum with zero particles. Based on the assumption that the effective field theory must be valid for the vacuum on the asymptotic boundary, as motivated by holography and string theory, we argue that (multi-field) scalar potentials with such solutions are disallowed, thus strengthening the case for TCC. In particular, assuming the regularity of the future vacuum state in the string landscape, we derive results that imply a new set of highly-nonlinear constraints across the string landscape which in the absence of certain meta-stable vacua make realizing inflation impossible.

Cosmological models↗
DOE OSTI2021

Bootstrap and amplitudes: a hike in the landscape of quantum field theory

This article is an introduction to two currently very active research programs, the Conformal Bootstrap and Scattering Amplitudes. Rather than attempting full surveys, the emphasis is on common ideas and methods shared by these two seemingly very different programs. In both fields, mathematical and physical constraints are placed directly on the physical observables in order to explore the landscape of possible consistent quantum field theories. We give explicit examples from both programs: the reader can expect to encounter boiling water, ferromagnets, pion scattering, and emergent symmetries on this journey into the landscape of local relativistic quantum field theories. Here, the first part is written for a general physics audience. The second part includes further details, including a new on-shell bottom-up reconstruction of the CP 1 model with the Fubini-Study metric arising from re-summation of the n-point interaction terms derived from amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Estimating scalar turbulent fluxes with slow-response sensors in the stable atmospheric boundary layer

Conventional and recently developed approaches for estimating turbulent scalar fluxes under stable atmospheric conditions are evaluated, with a focus on gases for which fast sensors are not readily available. First, the relaxed eddy accumulation (REA) classical approach and a recently proposed mixing length parameterization, labeled A22, are tested against eddy-covariance computations. Using high-frequency measurements collected from two contrasting sites (the frozen tundra near Utqiaġvik, Alaska, and a sparsely vegetated grassland in Wendell, Idaho, during winter), it is shown that the REA and A22 models outperform the conventional Monin–Obukhov similarity theory (MOST) utilized widely to infer fluxes from mean gradients. Second, scenarios where slow trace gas sensors are the only viable option in field measurements are investigated using digital filtering applied to fast-response sensors to simulate their slow-response counterparts. With a filtered scalar signal, the observed filtered eddy-covariance fluxes are referred to here as large-eddy-covariance (LEC) fluxes. A virtual eddy accumulation (VEA) approach, akin to the REA model but not requiring a mechanical apparatus to separate the gas flows, is also formulated and tested. A22 outperforms VEA and LEC in predicting the observed unfiltered (total) eddy-covariance (EC) fluxes; however, VEA can still capture the LEC fluxes well. This finding motivates the introduction of a sensor response time correction into the VEA formulation to offset the effect of sensor filtering on the underestimated net averaged fluxes. The only needed parameter for this correction is the mean velocity at the instrument height, a surrogate of the advective timescale. The VEA approach is very suitable and simple to use with gas sensors of intermediate speed (∼ 0.5 to 1 Hz) and with conventional open- or closed-path setups.

58 GEOSCIENCES↗
DOE OSTI2021

Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Double copy for massive scalar field theories

We explore extensions of the double copy to massive theories and find a new cubic theory with a local double copy. We consider the nonlinear sigma model and the special galileon theory, massless versions of which are known to be related through the double copy. We show that by performing a Kaluza-Klein reduction of these theories from five dimensions down to four, a double copy relation exists between the resulting massive four-dimensional scalar field theories. This requires the vanishing contribution of new galileon terms arising in high dimensions. We further explore if other interactions that do not arise from a dimensional reduction of the nonlinear sigma model could be double copied and find a new cubic interaction which satisfies the BCJ relations up to 5-point amplitudes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Lecture on Quarkyonic Effective Field Theory

I review the essential features of Quarkyonic Matter. I argue how such features can be included in a field theoretical description. This field theory has nucleons and quarks because close to the Fermi surface, the degrees of freedom of Quarkyonic Matter are nucleons and inside the Fermi sea, they are quarks. Ghost nucleon fields are needed to avoid over-counting degrees of freedom, and to allow the physical nucleon degrees of freedom not to extend within the quark Fermi sea.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Instant Folded Strings, Dark Energy and a Cyclic Bouncing Universe

We present a wholly self-consistent, complete cyclic bouncing cosmology based on components drawn from string theory and constructed in a way that is under perturbative control throughout (e.g., with temperature much less than the string scale and string coupling $g_s \ll 1$ at all times). The cyclic evolution is governed by standard dilaton-gravity in $(3+1)$-dimensions with a perturbatively generated potential and a coupling between the dilaton and a second field that becomes massless at $ϕ= ϕ_{ESP}$, resulting in an enhanced symmetry point (ESP) that prevents the dilaton from running all the way to zero coupling. A central role is played by instant folded strings (IFSs) - fundamental strings with the unusual property of being much lighter than the string mass while extending far beyond the string length, and violating the Null Energy Condition (NEC). IFSs are produced classically when the string coupling grows with time, which occurs at two critical points in each cycle. In turn, they fulfill a dual function: enabling cosmological bounces and initiating transient epochs of dark-energy domination that naturally transition into slow contraction. The resulting cosmology eliminates the cosmic singularity and multiverse problems of big bang inflationary models and robustly predicts time-varying IFS-induced dark energy and the absence of primordial B-mode polarization in the cosmic microwave background.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗
DOE OSTI2021

Tensor network study of the m = 1/2 magnetization plateau in the Shastry-Sutherland model at finite temperature

The two-dimensional infinite projected entangled pair state tensor network is evolved in imaginary time with the full update (FU) algorithm to simulate the Shastry-Sutherland model in a magnetic field at finite temperature directly in the thermodynamic limit. We focus on the phase transition into the m = 1/2 magnetization plateau, which was observed in experiments on SrCu 2 (BO 3 ) 2 . For the largest simulated bond dimension, the early evolution in the high-temperature regime is simulated with the simple update (SU) scheme and then, as the correlation length increases, continued with the FU scheme towards the critical regime. We apply a small symmetry-breaking bias field and then extrapolate towards zero bias using a simple scaling theory in the bias field. The combined SU + FU scheme provides an accurate estimate of the critical temperature, even though the results could not be fully converged in the bond dimension in the vicinity of the transition. Here, the critical temperature estimate is improved with a generalized scaling theory that combines two divergent length scales: One due to the bias, and the other due to the finite bond dimension. The obtained results are consistent with the transition being in the universality class of the two-dimensional classical Ising model. The estimated critical temperature is 3.5(2) K, which is well above the temperature 2.1 K used in the experiments.

2-dimensional systems↗
DOE OSTI2026

Instant folded strings, dark energy and a cyclic bouncing universe

We present a wholly self-consistent, complete cyclic bouncing cosmology based on components drawn from string theory and constructed in a way that is under perturbative control throughout (e.g., with temperature much less than the string scale and string coupling g s ≪ 1 at all times). The cyclic evolution is governed by standard dilaton-gravity in (3+1)-dimensions with a perturbatively generated potential and a coupling between the dilaton and a second field that becomes massless at ϕ = ϕ ESP , resulting in an enhanced symmetry point (ESP) that prevents the dilaton from running all the way to zero coupling. A central role is played by instant folded strings (IFSs) — fundamental strings with the unusual property of being much lighter than the string mass while extending far beyond the string length, and violating the Null Energy Condition (NEC). IFSs are produced classically when the string coupling grows with time, which occurs at two critical points in each cycle. In turn, they fulfill a dual function: Enabling cosmological bounces and initiating transient epochs of dark-energy domination that naturally transition into slow contraction. The resulting cosmology eliminates the cosmic singularity and multiverse problems of big bang inflationary models and robustly predicts time-varying IFS-induced dark energy and the absence of primordial B-mode polarization in the cosmic microwave background.

alternatives to inflation↗
DOE OSTI2020

Axion periodicity and coupling quantization in the presence of mixing

Mixing of axion fields is widely used to generate EFTs with phenomenologically advantageous features, such as hierarchies between axion couplings to different gauge fields and/or large effective field ranges. While these features are strongly constrained by periodicity for models with only a single axion, mixing has been used in the literature (sometimes incorrectly) to try to evade some of these constraints. In this paper, we ask whether it is possible to use axion mixing to generate an EFT of axions that evades these constraints by flowing to a theory of a non-compact scalar in the IR. We conclude that as long as the light axion is exactly massless, it will inherit the periodicity and associated constraints of the UV theory. However, by giving the light axion a mass, we can relax these constraints with effects proportional to the axion mass squared, including non-quantized couplings and the realignment of monodromy to a light axion with a larger field range. To show this, we consider various examples of axions mixing with other axions or with non-compact scalar fields, and work in a basis where coupling quantization is manifest. This basis makes it clear that in the case where an axion is eaten through the Higgs or Stückelberg mechanism, the light axion does not have a large effective field range, in contrast to some recent claims in the literature. Additionally, we relate our results about axion EFTs to a well-known fact about gauge theory: that QFTs with compact gauge groups in the UV flow to QFTs with compact gauge groups in the IR, and make this correspondence precise in the 2+1 dimensional case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

(U) Marker Lagrangian Simulations using Geometry from CAD Assembly Files [Slides]

The Eulerian code PAGOSA now contains an option for the forward time integration of any user selected material in the Lagrangian frame of reference. This option is accomplished using a Multifield version of Brackbill’s FLIP plus Sulsky’s MPM. FLIP+MPM is a Marker Lagrangian scheme that is not to be confused with well known Grid Lagrangian schemes. This Marker Lagrangian method allows materials to undergo completely arbitrary deformation, up to and including fracture and separation. Using this option makes PAGOSA into a mixed frame simulation tool such that fluids can be integrated in the Eulerian frame and solids integrated in the Lagrangian frame. Boundaries between the fields are said to be ’immersed’ in the computational domain, and their nature is formulated using Multifield Theory. Each Marker in a field of FLIP+MPM material tracks the thermodynamic state of a small (but finite) piece of mass. Initiation of the Markers using the geometry and material information from CAD Assembly files is the subject of the talk. The ease and speed with which the dynamics of the assembly can be studied is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗