Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “potential 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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

High-resolution particle-in-cell simulations of two-dimensional Bernstein–Greene–Kruskal modes

We present two-dimensional (2D) particle-in-cell (PIC) simulations of 2D Bernstein–Greene–Kruskal modes, which are exact nonlinear steady-state solutions of the Vlasov–Poisson equations, on a 2D plane perpendicular to a background magnetic field, with a cylindrically symmetric electric potential localized on the plane. PIC simulations are initialized using analytic electron distributions and electric potentials from the theory. We confirm the validity of such solutions using high-resolutions up to a 20482 grid. We show that the solutions are dynamically stable for a stronger background magnetic field, while keeping other parameters of the model fixed, but become unstable when the field strength is weaker than a certain value. When a mode becomes unstable, we observe that the instability begins with the excitation of azimuthal electrostatic waves that ends with a spiral pattern.

Physics↗
DOE OSTI2023

Numerical discreteness errors in multispecies cosmological N -body simulations

ABSTRACT We present a detailed analysis of numerical discreteness errors in two-species, gravity-only, cosmological simulations using the density power spectrum as a diagnostic probe. In a simple set-up where both species are initialized with the same total matter transfer function, biased growth of power forms on small scales when the solver force resolution is finer than the mean interparticle separation. The artificial bias is more severe when individual density and velocity transfer functions are applied. In particular, significant large-scale offsets in power are measured between simulations with conventional offset grid initial conditions when compared against converged high-resolution results where the force resolution scale is matched to the interparticle separation. These offsets persist even when the cosmology is chosen so that the two particle species have the same mass, indicating that the error is sourced from discreteness in the total matter field as opposed to unequal particle mass. We further investigate two mitigation strategies to address discreteness errors: the frozen potential method and softened interspecies short-range forces. The former evolves particles under the approximately ‘frozen’ total matter potential in linear theory at early times, while the latter filters cross-species gravitational interactions on small scales in low-density regions. By modelling closer to the continuum limit, both mitigation strategies demonstrate considerable reductions in large-scale power spectrum offsets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

One-dimensional reflection in the quantum mechanical bootstrap

We describe the application of the quantum mechanical bootstrap to the solution of one-dimensional scattering problems. By fixing a boundary and modulating the Robin parameter of the boundary conditions we are able to extract the reflection coefficient for various potentials and compare to physical expectations. This includes an application of semidefinite programming to solving a half line Schrodinger problem with arbitrary Robin boundary conditions. Finally, the WKB approximation is used to numerically determine the scattering behavior of the exponential potential of Liouville theory. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Functional soft materials from blue phase liquid crystals

Blue phase (BP) liquid crystals are chiral fluids wherein millions of molecules self-assemble into cubic lattices that are on the order of hundred nanometers. As the unit cell sizes of BPs are comparable to the wavelength of light, they exhibit selective Bragg reflections in the visible. The exploitation of the photonic properties of BPs for technological applications is made possible through photopolymerization, a process that renders mechanical robustness and thermal stability. We review here the preparation and characterization of stimuli-responsive, polymeric photonic crystals based on BPs. We highlight recent studies that demonstrate the promise that polymerized BP photonic crystals hold for colorimetric sensing and dynamic light control. We review using Landau–de Gennes simulations for predicting the self-assembly of BPs and the potential for using theory to guide experimental design. Finally, opportunities for using BPs to synthesize new soft materials, such as highly structured polymer meshes, are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interface potentials inside solid-state batteries: Origins and implications

Interface resistance has become a significant bottleneck for solid-state batteries (SSBs). Most studies of interface resistance have focused on extrinsic mechanisms such as interface reactions and imperfect contact between electrodes and solid electrolytes. Interface potentials are an important intrinsic mechanism that is often ignored. Here, we highlight Kelvin probe force microscopy (KPFM) as a tool to image the local potential at interfaces inside SSBs, examining the existing literature and discussing challenges in interpretation. Drawing analogies with electron transport in metal/semiconductor interfaces, we showcase a formalism that predicts intrinsic ionic resistance based on the properties of the contacting phases, and we emphasize that future battery designs should start from material pairs with low intrinsic resistance. Here, we conclude by outlining future directions in the study of interface potentials through both theory and experiment.

25 ENERGY STORAGE↗
DOE OSTI2021

Numerical Codes for the DESC-LSST Analysis Pipeline: Core Cosmology Library Standard Modules and Beyond wCDM Modules (Final Technical Report)

The overall objective of the project is to investigate and develop specific software modules and analysis components for the software pipeline of LSST Dark Energy Science Collaboration (DESC). Following the key projects of DESC Science Roadmap (SRM), we will write and test computer codes for the Core Cosmology Library (CCL) in order to complete its modules, functionalities, and interface to work with the analysis pipelines from the five science probes of DESC (parts of SRM deliverables CX4.2TJP, CX6.2CS). We will also code modules for CCL to test models beyond w-Cold-Dark-Matter (wCDM) and modification to gravity (MG). Interfaces for MG models will also be developed for the TJPCOSMO software which is the main pipeline of the Theory and Joint Probe (TJP) working group (deliverable TJP2.3). In order to use the full power of LSST data to constrain MG models, we will also work on constraints from nonlinear regime by running and analyzing MG N-Body simulations using a Parameterized-Post-Friedmann framework into the Gadget-2 simulation package (deliverable TJP2.2). Preliminary results for the simulations were obtained in the past. In collaboration with other DESC groups, we plan to make these simulations feedable to cosmic emulators that are practical for likelihood analyzes (deliverable TJP2.2, parts of CX6.2CS). We will also modify and integrate our current codes for consistency tests between data sets and probes into the pipeline (parts of deliverables CX8.2TJP, TJP2.3). We understand that other groups will contribute to some of these objectives but our team will focus and collaborate with others on the particular part of testing MG and models beyond wCDM and refine the DESC pipeline for this purpose. PI has been coordinating his work with the TJP and CS working groups and the DESC management team. PI is a full member of DESC since June 2013. He and his students have been contributing to LSST-DESC activities and work including TJP telecons, collaboration meetings, hack-weeks, and workshops. PI chaired or co-chaired sessions at collaboration meetings and hack-weeks about testing gravity and models beyond wCDM using LSST. He is coordinating the TJP2 projects for testing models beyond wCDM including the writing of DESC-research-note, development of code for pipeline, and N-Body simulations for MG and beyond wCDM models testable with LSST analyses. As stressed in the DESC white paper, SRM, and P5 report, one of the important questions in understanding cosmic acceleration and dark energy is to be able to distinguish whether the acceleration is due to a dark energy component in the universe or a modification to gravity. Answering these questions will have a significant impact on the question of cosmic acceleration and dark energy. The methods that we will use include analytical work, numerical code, and N-Body simulations. A first approach that that we will use consists of using growth rate parameters that enter the perturbed dynamics equations. These parameters take distinctive values for distinct gravity theories and have potential to distinguish between Dark Energy and Modified Gravity. The second method is to look for inconsistencies in Dark Energy parameter spaces using specific combinations of cosmological data sets. Our investigation addresses the Dark Energy problem that is relevant to the mission of the HEP program to understand how our universe works at its most fundamental level. It will allow us to make progress on the HEP mission to explore the nature of Dark Energy and the basic nature of space and time using future surveys such as LSST. The investigation supports the DOE HEP program Cosmic Frontier as it will contribute to the study and understanding of dark energy and fundamental properties of the universe. The investigation contributes directly to LSST-DESC key projects and their deliverables as described in the Science Road-map document to build analysis pipeline and to test dark energy and beyond wCDM models using LSST.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

High-Entropy Ceramic Coatings: Transformative New Materials for Environmentally-Compatible Thin-Film Insulators against High-T Molten Salts

An emerging new class of promising materials, High-Entropy Ceramics (HECs) or Compositionally-Complex Ceramics (CCCs), have been successfully fabricated in the last three years. This project evaluates HECs/CCCs in the concentrated solar power (CSP) context. In this project, we have identified a couple of simple, and key descriptors governing thermal conductivity in HECs. Size disorder among the cations was found to have a strong influence on the thermal conductivity across multiple systems and throughout a vast compositional space. Since identifying this, we have optimized previous compositions to achieve low thermal conductivities of $k$~$1-1.4Wm{-1}K{-1}$. We have further reduced our selection of promising compositions based on project guidelines and applied a theory that can potentially predict reactivity with molten salts to identify a small set of HECs that are suitable for further molten salt heat transfer media (HTM) stability testing. Many compositions reveal poor resistance to molten chloride salt after being exposed for 24 h compared to the reference structural alloy, Haynes 230. However, after 100 h, a few HECs/CCCs show strong parabolic rate constant effects and provide greater resistance to chloride salt compared to Haynes 230 alloy, which shows more linear kinetics. Postmortem characterization of the microstructure reveals the parabolic rate constant originates from a dense reaction layer form at the interface. This feature is absent in Haynes 230, which only shows grain boundary infiltration. The HECs/CCCs were also put in contact with the metal alloy under Ar for 800 h at 800°C and show negligible interaction. Lastly, parabolic rate constant HECs/CCCs also have low thermal conductivity $(<2 Wm^{-1} K^{-1})$ at 800°C. These specimens satisfy all project requirements and demonstrate their promising application in next-generation CSP.

14 SOLAR ENERGY↗
DOE OSTI2025

Measuring the Muon Neutrino Magnetic Moment in the NOvA Near Detector

Measuring an enhanced neutrino magnetic moment would be a clear indication of physics beyond the Standard Model, shedding light on the correct beyond Standard Model theory or the potential Majorana nature of neutrinos. It would manifest in the NOvA near detector as an excess of neutrino-on-electron elastic scattering interactions at low electron recoil energies. Leveraging an intense and highly pure muon neutrino beam, along with a finely segmented liquid scintillator detector technology specifically designed for electromagnetic shower separation, enables NOvA to achieve a potentially world-leading sensitivity in probing the effective muon neutrino magnetic moment. This analysis, based on neutrino data collected between 2014 and 2021, corresponding to an exposure of $13.8\times10^{20}$ protons-on-target, yields a result consistent with the Standard Model-only hypothesis with a p-value of 0.31. An upper limit on the effective muon neutrino magnetic moment is set at $\mu_{\nu_\mu}<19.1\times 10^{-10}\mu_B$ at $90\%$ confidence level. Despite facing statistical limitations stemming from low cross section of the signal process, systematic uncertainties have a significant impact on this result. To address these challenges, the NOvA Test Beam experiment focuses on mitigating some of the largest systematic uncertainties within NOvA by investigating particle interactions and energy deposition in a small-scale replica NOvA detector. This thesis describes the calibration of the NOvA Test Beam detector, which is a crucial step in analysing the Test Beam data before they can be utilised to reduce NOvA systematic uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Integrating out beyond tree level and relativistic superfluids

We revisit certain subtleties of renormalization that arise when one derives a low-energy effective action by integrating out the heavy fields of a more complete theory. Usually these subtleties are circumvented by matching some physical observables, such as scattering amplitudes, but a more involved procedure is required if one is interested in deriving the effective theory to all orders in the light fields (but still to fixed order in the derivative expansion). As a concrete example, we study the U(1) Goldstone low-energy effective theory that describes the spontaneously broken phase of a $\phi$ 4 theory for a complex scalar. Working to lowest order in the derivative expansion, but to all orders in the Goldstones, we integrate out the radial mode at one loop and express the low-energy effective action in terms of the renormalized couplings of the UV completion. This yields the one-loop equation of state for the superfluid phase of (complex) $\phi$ 4 . We perform the same analysis for a renormalizable scalar SO(N) theory at finite chemical potential, integrating out the gapped Goldstones as well, and confirm that the effective theory for the gapless Goldstone exhibits no obvious sign of the original SO(N) symmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Microscopic optical potentials for medium-mass isotopes derived at the first order of Watson multiple-scattering theory

We perform a first-principles calculation of optical potentials for nucleon elastic scattering off medium-mass isotopes. Fully based on a saturating chiral Hamiltonian, the optical potentials are derived by folding nuclear density distributions computed with self-consistent Green's function theory with a nucleon-nucleon t matrix computed with a consistent chiral interaction. The dependence on the folding interaction as well as the convergence of the target densities are investigated. Numerical results are presented and discussed for differential cross sections and analyzing powers, with focus on elastic proton scattering off calcium and nickel isotopes. Our optical potentials generally show a remarkable agreement with the available experimental data for laboratory energies in the range 65–200 MeV. We study the evolution of the scattering observables with increasing proton-neutron asymmetry by computing theoretical predictions of the cross section and analyzing power over the calcium and nickel isotopic chains. Published by the American Physical Society 2024

Physics↗
DOE OSTI2025

An effective field theory for muon conversion and muon decay-in-orbit

Muon conversion is one of the best probes of charged lepton flavor violation. The experimental limit is soon expected to improve by four orders of magnitude, thus calling for precise predictions of the shape of the signal spectrum. Equally important are precise predictions for muon decay-in-orbit, the main background for muon conversion. While the calculation of electromagnetic corrections to the two processes above the nuclear scale does not involve significant challenges, it becomes substantially more complex below that scale due to multiple scales, bound-state effects and experimental setup. Here, we present a systematic framework that addresses these challenges by resorting to a series of effective field theories. Combining Heavy Quark Effective Theory (HQET), Non-Relativistic QED (NRQED), potential NRQED, Soft-Collinear Effective Theory I and II, and boosted HQET, we derive a factorization theorem and present the renormalization group equations. Our framework allows for the proper calculation of precise predictions for the rates of the two processes, with crucial implications for the upcoming muon conversion searches. We also provide the most accurate prediction of the signal shape for those searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Turbulence theories and statistical closure approaches

When discussing research in physics and in science more generally, it is common to ascribe equal importance to the three components of the scientific trinity: theoretical, experimental, and computational studies. This review will explore the future of modern turbulence theory by tracing its history, which began in earnest with Kolmogorov’s 1941 analysis of turbulence cascade and inertial range [A.N. Kolmogorov, Dokl. Akad. Nauk SSSR, 30, 299, (1941); 32, 19, (1941)]. The 80th Anniversary of Kolmogorov’s landmark study is a welcome opportunity to survey the achievements and evaluate the future of the theoretical approach of turbulence research. Over the years, turbulence theories have been critically important in laying the foundation of our understanding of the nature of turbulent flows. In particular, the Direct Interaction Approximation (DIA) [R.H. Kraichnan, J. Fluid Mech., 5, 497 (1959)] and its subsequent development, known as the statistical closure approach, can be identified as perhaps the most profound single advancement. The remarkable success of the statistical closure has furnished a platform to study such essential concepts as the energy transfer process and interacting scales, and the roles of the straining and sweeping motions. More recently, the quasi-Lagrangian formulation of V. L’vov & I. Procaccia and Kraichnan’s solvable passive scalar model provided powerful ways to explore another fundamental aspect of turbulent flows, the phenomena of intermittency, and the associated anomalous scaling exponents. In the meantime, the theory of fluid equilibria has been developed to describe the large-scale structures that can emerge from turbulent cascades of two-dimensional and geophysical flows at a later time. And yet, despite all these successes, analytical treatments suffer from mathematical complexities. As a result, the utility of theoretical approaches has been limited to relatively idealized flows. On the other hand, in recent decades, computational abilities and experimental facilities have reached an unprecedented scale. Looking beyond the horizon, the imminent deployment of exascale supercomputers will generate complete datasets of the entire flow field of key benchmark flows, allowing researchers to extract additional measurements concerning fully developed, complex turbulent flow fields far beyond those available from the statistical closure theories. Some other developments that could potentially influence the future course of turbulence theories include the advancement of machine learning, artificial intelligence, and data science; likely disruptions arising from the advent of quantum computation; and the increasingly prominent role of turbulence research in providing more accurate climate scientific data. Finally, turbulence theorists can leverage these developments by asking the right questions and developing advanced, sophisticated frameworks that will be able to predict and correlate vast amounts of data from the other two components of the trinity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

We present a machine learning interatomic potential for ammonia designed to capture its complex multiphase behavior, including both molecular and superionic phases. The potential is based on the atomic cluster expansion (ACE) formulation and has been parameterized to facilitate high-fidelity molecular dynamics simulations of ammonia under extreme conditions, for pressures up to 100 GPa and for temperatures above 500 K and up to 6000 K. A diverse range of configurations was generated through high-quality ab initio molecular dynamics simulations, covering insulating and superionic ice phases, liquid ammonia, molecular nitrogen (N 2 ) and hydrogen (H 2 ), and metastable compounds that form upon dissociation, including $NH^{+}_{4}$, $H^{+}_{3}$, N 2 H 4 , and N 3 H. We demonstrate that the ammonia ACE potential accurately reproduces experimental and density functional theory predicted isotherms and Hugoniots. Crucially, the potential is able to capture the intricate phase behavior of ammonia, including the transition from insulating molecular fluid to the superionic phase. This work provides a robust interatomic potential that can be used for large-scale, accurate simulations of ammonia under extreme thermodynamic conditions, offering a powerful tool for investigating its behavior in various phases and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-nano-Pt n Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species

A combination of density functional theory (DFT) and experiments with atomically size-selected Pt n clusters deposited on indium-tin oxide (ITO) electrodes was used to examine the effects of applied potential and Pt n size on the electrocatalytic activity of Pt n (n = 1, 4, 7, 8) for the hydrogen evolution reaction (HER). Activity is found to be negligible for isolated Pt atoms on ITO, increasing rapidly with Pt n size, such that Pt 7 /ITO and Pt 8 /ITO have roughly double the activity per Pt atom compared to atoms in the surface layer of polycrystalline Pt. Both DFT and experiment find that hydrogen under-potential deposition (H upd ) results in Pt n /ITO (n = 4, 7, 8) adsorbing ~2 H atoms/Pt atom at the HER threshold potential, equal to ca. double the Hupd observed for Pt bulk or nanoparticles. Here, the cluster catalysts under electrocatalytic conditions are hence best described as a Pt hydride compound, significantly departing from a metallic Pt cluster. The exception is Pt 1 /ITO, where H adsorption at the HER threshold potential is energetically unfavorable. Theory combines global optimization with grand canonical approaches for the influence of potential, uncovering that several metastable structures contribute to HER, changing with the applied potential. It is hence critical to include reactions of the ensemble of energetically accessible Pt n H x /ITO structures to correctly predict the activity vs. Pt n size and applied potential. For the small clusters, spillover of H ads from the clusters to the ITO support is significant, resulting in a competing channel for loss of H ads , particularly at slow potential scan rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum simulation of conical intersections using trapped ions

Conical intersections often control the reaction products of photochemical processes and occur when two electronic potential energy surfaces intersect. Theory predicts that the conical intersection will result in a geometric phase for a wavepacket on the ground potential energy surface, and although conical intersections have been observed experimentally, the geometric phase has not been directly observed in a molecular system. Herein we use a trapped atomic ion system to perform a quantum simulation of a conical intersection. The ion’s internal state serves as the electronic state, and the motion of the atomic nuclei is encoded into the motion of the ions. The simulated electronic potential is constructed by applying state-dependent optical forces to the ion. We experimentally observe a clear manifestation of the geometric phase using adiabatic state preparation followed by motional state measurement. Our experiment shows the advantage of combining spin and motion degrees for quantum simulation of chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory

Time-dependent orbital-free density functional theory is an efficient ab initio method for calculating the electronic dynamics of large systems. In comparison to standard time-dependent density functional theory, it computes only a single electronic state regardless of system size, but it requires an additional time-dependent Pauli potential term. Herein we propose a nonadiabatic and nonlocal Pauli potential whose main ingredients are the time-dependent particle and current densities. Our calculations of the optical spectra of metallic and semiconductor clusters indicate that nonlocal and nonadiabatic time-dependent orbital-free density functional theory performs accurately for metallic systems and semiquantitatively for semiconductors. This paper opens the door to wide applicability of time-dependent orbital-free density functional theory for nonequilibrium electron and electron-nuclear dynamics of complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Development of an interatomic potential for the Ta–Li system

A new interatomic potential for the Ta–Li system is introduced to facilitate the study of phase stability, mechanical properties and non-equilibrium dynamics after Li implantation in Ta. Here, this potential is based on a generalization of the embedded atom method (GEAM) and includes contributions from embedding energy, explicit two- and three-body interactions, and nonlocal many-body interaction terms. The parameters of the potential are optimized using energies and atomic forces for a wide range of configurations obtained from ab initio density functional theory (DFT) calculations. The potential is rigorously validated across a range of physical properties, including elastic constants, equations of state, phonon dispersion curves, point defect properties, and melting temperatures for different compositions. Although our potential is trained on a small dataset, its accuracy is comparable to that of available machine learning potentials for Li and Ta. Our simulations show that at temperatures below 500 K, Li atoms in Ta–Li alloys form clusters separated by Ta-rich domains, and we find no evidence of ordered phase formation. For Li concentrations below a few percent, Li atoms preferentially segregate to surfaces and grain boundaries. However, in alloys containing more than ~10% Li, the accumulation of Li in symmetric-tilt grain boundaries can lead to one of the following effects: formation of amorphous-like regions, changes in grain boundary structural units, or lateral movement of the grain boundary.

GEAM potential↗