Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Theoretical description and modelling”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Theoretical Characterization of Correlated Redox Activity and Nanostructure in Hybrid Supercapacitors

Electrochemical energy storage devices such as supercapacitors, batteries, and fuel cells fundamentally rely on complex and correlated redox processes at electrode/electrolyte interfaces. Furthermore, the nanostructured morphology of high-surface area electrodes can significantly modulate this physics, and further complicates mechanistic understanding. Focusing on supercapacitor devices composed of carbon/polymer based electrodes and organic electrolytes, we will employ first-principles-based computer simulations to understand the coupling of these essential energy storage pathways occurring at the electrode/electrolyte interface. Of critical importance will be the development of theoretical methodologies to allow for the first-principles description of redox processes within electrochemical systems at fixed external voltage. Based on our hypothesis that redox activity and ion structuring is dramatically altered under nanoconfinement, we will then conduct a systematic study utilizing atomistic models of nanoporous carbon electrodes to understand the coupling of redox-activity, energy-storage, and nanostructuring for a variety of electrode morphologies.

25 ENERGY STORAGE↗
DOE OSTI2020

Description of the Fission Process: Nuclear Models for Fission Dynamics

Nuclear fission is the splitting of a heavy nucleus into two or more fragments, a process that releases a substantial amount of energy. It is ubiquitous in modern applications, critical for national security, energy generation and reactor safeguards. Fission also plays an important role in understanding the astrophysical formation of elements in the universe. Eighty years after the discovery of the fission process, its theoretical understanding from first principles remains a great challenge. In this paper, we present promising new approaches to make more accurate predictions of fission observables.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

First principles thermal transport modeling in GaN and related materials

Gallium nitride is a wide bandgap material utilized in a variety of technologies, including high-power electronics and light-emitting diodes, partly due to its favorable thermal properties. This chapter describes modern first-principles-based modeling of phonons and lattice thermal conductivity (k) of GaN, III-nitrides and related materials. In particular, we describe the theoretical underpinnings of calculating phonon dispersions, intrinsic phonon interactions, and other lattice dynamical properties from quantum perturbation theory and density functional theory (DFT) methods. Description of how these methods are then coupled with the Peierls-Boltzmann transport (PBT) equation to determine phonon distributions and lifetimes relevant for thermal transport is given. These theoretical and numerical methods have demonstrated quantitative accuracy and predictive power for calculating pristine k and defect-limited k from first principles for a variety of materials. We present a review of the literature utilizing DFT-PBT methods to understand novel k behaviors in III-nitrides and related materials.

Lindsay, Lucas↗
DOE OSTI2020

Full-Scale Ab Initio Simulation of Magic-Angle-Spinning Dynamic Nuclear Polarization

Theoretical models aimed at describing magic-angle-spinning (MAS) dynamic nuclear polarization (DNP) NMR have great potential in facilitating the in silico design of DNP polarizing agents and formulations. These models must typically face a trade-off between the accuracy of a strict quantum mechanical description and the need for using realistically large spin systems, for instance, using phenomenological models. In this paper, we show that the use of aggressive state-space restrictions and an optimization strategy allows full-scale ab initio MAS-DNP simulations of spin systems containing thousands of nuclei. Our simulations are shown to reproduce experimental DNP enhancements quantitatively, including their MAS rate dependence, for both frozen solutions and solid materials. They also reveal the importance of a previously unrecognized structural feature found in some polarizing agents that helps minimize the sensitivity losses imposed by the spin diffusion barrier.

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

Trion Formation Resolves Observed Peak Shifts in the Optical Spectra of Transition-Metal Dichalcogenides

Monolayer transition-metal dichalcogenides (ML-TMDs) have the potential to unlock novel photonic and chemical technologies if their optoelectronic properties can be understood and controlled. Yet, recent work has offered contradictory explanations for how TMD absorption spectra change with carrier concentration, fluence, and time. Here, we test our hypothesis that the large broadening and shifting of the strong band-edge features observed in optical spectra arise from the formation of negative trions. We do this by fitting an ab initio based, many-body model to our experimental electrochemical data. Our approach provides an excellent, global description of the potential-dependent linear absorption data. We further leverage our model to demonstrate that trion formation explains the nonmonotonic potential dependence of the transient absorption spectra, including through photoinduced derivative line shapes for the trion peak. Our results motivate the continued development of theoretical methods to describe cutting-edge experiments in a physically transparent way.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Properties of Hot Nuclear Matter

A fully quantitative description of the equilibrium and dynamical properties of hot nuclear matter will be needed for the interpretation of the available and forthcoming astrophysical data, providing information on the post-merger phase of a neutron star coalescence. We discuss the results of a recently developed theoretical model, based on a phenomenological nuclear Hamiltonian including two- and three-nucleon potentials, to study the temperature dependence of average and single-particle properties of nuclear matter relevant to astrophysical applications. The potential of the proposed approach for describing dissipative processes leading to the appearance of bulk viscosity in neutron star matter is also outlined.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Cosmology intertwined: A review of the particle physics, astrophysics, and cosmology associated with the cosmological tensions and anomalies

The standard Λ Cold Dark Matter (ΛCDM) cosmological model provides a good description of a wide range of astrophysical and cosmological data. However, there are a few big open questions that make the standard model look like an approximation to a more realistic scenario yet to be found. In this paper, we list a few important goals that need to be addressed in the next decade, taking into account the current discordances between the different cosmological probes, such as the disagreement in the value of the Hubble constant H 0 , the σ 8 – S 8 tension, and other less statistically significant anomalies. While these discordances can still be in part the result of systematic errors, their persistence after several years of accurate analysis strongly hints at cracks in the standard cosmological scenario and the necessity for new physics or generalisations beyond the standard model. In this paper, we focus on the 5.0 σ tension between the Planck CMB estimate of the Hubble constant H 0 and the SH0ES collaboration measurements. After showing the H 0 evaluations made from different teams using different methods and geometric calibrations, we list a few interesting new physics models that could alleviate this tension and discuss how the next decade's experiments will be crucial. Moreover, we focus on the tension of the Planck CMB data with weak lensing measurements and redshift surveys, about the value of the matter energy density Ω m , and the amplitude or rate of the growth of structure ( σ 8 , f σ 8 ). We list a few interesting models proposed for alleviating this tension, and we discuss the importance of trying to fit a full array of data with a single model and not just one parameter at a time. Additionally, we present a wide range of other less discussed anomalies at a statistical significance level lower than the H 0 – S 8 tensions which may also constitute hints towards new physics, and we discuss possible generic theoretical approaches that can collectively explain the non-standard nature of these signals. Finally, we give an overview of upgraded experiments and next-generation space missions and facilities on Earth that will be of crucial importance to address all these open questions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

The spectroscopic quadrupole moment of the 2 1 + state of 12 C: A benchmark of theoretical models

The spectroscopic quadrupole moment of the first 2 + state of 12 C has been measured employing the Coulomb-excitation re-orientation technique. Our result of $Q_{s} (2^{+}_{1}) = +9.3^{+3.5}_{-3.8}$ efm 2 suggests a larger oblate deformation than previously reported. Combining this with the consistently re-analyzed adopted value, we present the most precise value to date of $Q_{s} (2^{+}_{1})$ = +9.5(18) efm 2 , which is consistent with a geometrical rotor description. This simple outcome is compared to state-of-the-art shell-model, mean-field, ab initio calculations, cluster-based and geometrical-like theories, which show varying degrees of emergent quadrupole collectivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Isochronous and period-doubling diagrams for symplectic maps of the plane

Symplectic mappings of the plane serve as key models for exploring the fundamental nature of complex behavior in nonlinear systems. Central to this exploration is the effective visualization of stability regimes, which enables the interpretation of how systems evolve under varying conditions. While the area-preserving quadratic Hénon map has received significant theoretical attention, a comprehensive description of its mixed parameter-space dynamics remain lacking. This limitation arises from early attempts to reduce the full two-dimensional phase space to a one-dimensional projection, a simplification that resulted in the loss of important dynamical features. Consequently, there is a clear need for a more thorough understanding of the underlying qualitative aspects. This paper aims to address this gap by revisiting the foundational concepts of reversibility and associated symmetries, first explored in the early works of G.D. Birkhoff. We extend the original framework proposed by Hénon by adding a period-doubling diagram to his isochronous diagram, which allows to represents the system’s bifurcations and the groups of symmetric periodic orbits that emerge in typical bifurcations of the fixed point. A qualitative and quantitative explanation of the main features of the region of parameters with bounded motion is provided, along with the application of this technique to other symplectic mappings, including cases of multiple reversibility. Modern chaos indicators, such as the Reversibility Error Method (REM) and the Generalized Alignment Index (GALI), are employed to distinguish between various dynamical regimes in the mixed space of variables and parameters. These tools prove effective in differentiating regular and chaotic dynamics, as well as in identifying twistless orbits and their associated bifurcations. Additionally, we discuss the application of these methods to real-world problems, such as visualizing dynamic aperture in accelerator physics, where our findings have direct relevance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

MB-Fit: Software infrastructure for data-driven many-body potential energy functions

Many-body potential energy functions (MB-PEFs), which integrate data-driven representations of many-body short-range quantum mechanical interactions with physics-based representations of many-body polarization and long-range interactions, have recently been shown to provide high accuracy in the description of molecular interactions from the gas to the condensed phase. Here, we present MB-Fit, a software infrastructure for the automated development of MB-PEFs for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nrg (many-body energy) theoretical frameworks. Besides providing all the necessary computational tools for generating TTM-nrg and MB-nrg PEFs, MB-Fit provides a seamless interface with the MBX software, a many-body energy and force calculator for computer simulations. Given the demonstrated accuracy of the MB-PEFs, particularly within the MB-nrg framework, we believe that MB-Fit will enable routine predictive computer simulations of generic (small) molecules in the gas, liquid, and solid phases, including, but not limited to, the modeling of quantum isomeric equilibria in molecular clusters, solvation processes, molecular crystals, and phase diagrams.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

From oversimplified to overlooked: The case for exploring rich dark sectors

The Standard Model (SM) of particle physics provides a very successful description of fundamental particles and their interactions but it is incomplete, as neutrino masses, dark matter and the baryon asymmetry of the Universe indicate. In addition, the origin of masses and of the approximate fundamental symmetries call out for deeper explanations. The quest for a New SM Theory, that extends the SM to a more general theory, is ongoing. For decades the main focus has been on the TeV scale, but despite an impressive theoretical and experimental effort, no hints of new physics at such scale has been found in experiments. Dark sectors provide an interesting alternative to TeV scale extensions of the SM to explain the open questions in particle and astroparticle physics. Going beyond minimal models, rich dark sectors extend the SM to a complex theory with multiple particles and interactions, in analogy to the SM itself. They have a wealth of theoretical and astrophysical/cosmological consequences and can lead to phenomenological signatures that can be markedly different to that of minimal ones. These include short-lived particles and semi-visible decay signatures, as opposed to minimal models where new states are typically long-lived and purely visible or invisible resonances. Given the experimental configurations and analysis strategies, current dark sector searches might miss such signatures. We advocate a dedicated programme of searches for rich dark sectors that overcomes the assumptions on minimality and on the long lifetime of particles and encompasses a broader range of possibilities. Here, we discuss a prototype model that includes a complex structure akin to the SM: multiple generations of fermions charged under a new spontaneously-broken gauge symmetry.

Dark matter↗
DOE OSTI2022

Study of the deformed halo nucleus 31 Ne with Glauber model based on microscopic self-consistent structures

In this work, the exotic deformed nucleus 31 Ne is studied with an approach that combines self-consistent structure and reaction theories. The deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) is utilized to demonstrate that deformation and pairing correlations give rise to a halo structure with a large-amplitude p-wave configuration in 31 Ne. Then the valence nucleon wave functions and angle-averaged density distributions of 30 Ne from this theory are used as input for the Glauber reaction model to study the observables of neutron-rich neon isotopes to search halo signatures. With NL1 effective interaction, our predictions of the reaction cross sections for these exotic neon isotopes on a carbon target can better reproduce the experimental data than those from the relativistic mean field model for a spherical shape with resonances and pairing correlation contributions, and are roughly 3.3% (~ 50 mb) larger than those with Gaussian function-fitted densities of the core nuclei. The calculated one-neutron removal cross section at 240 MeV/nucleon, and the inclusive longitudinal momentum distribution of the 30 Ne residues from the 31Ne breakup reaction are largely improved over previous theoretical predictions and agree well with data. These reaction evaluations indicate a dilute density distribution in coordinate space and are a canonical signature of a halo structure. Moreover, our predictions with the NL3 and PK1 effective interactions give slightly better descriptions of reaction observables for exotic neon isotopes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Precise measurement of nuclear interaction cross sections towards neutron-skin determination with R 3 B

The R 3 B (Reactions with Relativistic Radioactive Beams) experiment as a major instrument of the NUSTAR collaboration for the research facility FAIR in Darmstadt is designed for kinematically complete studies of reactions with high-energy radioactive beams. Part of the broad physics program of R 3 B is to constrain the asymmetry term in the nuclear equation-of-state and hence improve the description of highly asymmetric nuclear matter (e.g., in neutron stars). For a precise determination of the neutron-skin thickness – an observable which is directly correlated with the symmetry energy in theoretical calculations – by measuring absolute fragmentation cross sections, it is essential to quantify the uncertainty and challenge the reaction model under stable conditions. During the successful FAIR Phase-0 campaign of R 3 B, we precisely measured the energy dependence of total interaction cross sections in 12 C + 12 C collisions, for a direct comparison with calculations based on the eikonal reaction theory.

Ponnath, L. (ORCID:0000000286742624)↗
DOE OSTI2023

A multidimensional study of the structure function ratio $\sigma_{LT'}$/$\sigma_0$ from hard exclusive $\pi^+$ electro-production off protons in the GPD regime

A multidimensional extraction of the structure function ratio σ LT' /σ 0 from the hard exclusive $\vec{e}$p → e'nπ+ reaction above the resonance region has been performed. The study was done based on beam-spin asymmetry measurements using a 10.6 GeV incident electron beam on a liquid-hydrogen target and the CLAS12 spectrometer at Jefferson Lab. The measurements focus on the very forward regime (t/Q 2 $\ll$ 1) with a wide kinematic range of x B in the valence regime (0.17 < x B < 0.55), and virtualities Q 2 ranging from 1.5 GeV 2 up to 6 GeV 2 . The results and their comparison to theoretical models based on Generalized Parton Distributions demonstrate the sensitivity to chiral-odd GPDs and the directly related tensor charge of the nucleon. In addition, the data is compared to an extension of a Regge formalism at high photon virtualities. It was found that the Regge model provides a better description at low Q 2 , while the GPD model is more appropriate at high Q 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Perspectives on van der Waals Density Functionals: The Case of TiS 2

The van der Waals interaction is of foundational importance for a wide variety of physical systems. In particular, van der Waals forces lie at the heart of potential device technologies that may be realized from the functional organization of layered two-dimensional (2D) nanomaterials. Furthermore, for intermediate to large-scale applications modeling, van der Waals density functionals have become the de facto choice for first-principles calculations. In particular, the vdW-DF family of functionals have provided a systematic approach to this theoretically challenging problem. While much progress has been made, there remains room for improvement in the microscopic description of vdW forces from these density functionals. In this work, we compute benchmark results for the binding energy and the electronic density response to binding in TiS2 via accurate diffusion quantum Monte Carlo calculations. We compare these benchmark data to results obtained from local, semilocal, and van der Waals functionals. In particular, we gauge the quality of the original vdW-DF/vdW-DF2 functionals, as well as updated variants such as vdW-DF-C09, vdW-DF-optB88, vdW-DF-optB86b, and vdW-DF2-B86R. We find a close relationship between the accuracy of predicted interlayer separation distances and binding energies for TiS 2 , with the vdW-DF-optB88 functional performing very well in terms of both quantities. In general, the more recently developed functionals are systematic improvements over older ones. However, when considering the response of the electron density to binding, we find that local-density approximation (LDA) and PBEsol generally outperform the vdW-DF functionals in describing the interlayer charge accumulation with vdW-DF-C09 variants performing the best overall.

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

Towards a unified model of neutrino-nucleus interactions

The achievement of the goals of the ongoing and future accelerator-based neutrino experiments – notably the determination of CP violating phase in the lepton sector – will require the development of advanced models of neutrino-nucleus interactions. In this review, we summarise the present status of experimental studies of neutrino-nucleus scattering, and discuss the developments and perspectives of the theoretical approach based on factorisation of the nuclear cross section, which has recently emerged as a promising framework for the description of the variety of processes contributing to the detected signals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Thermal Shape Stability of fcc Metal Nanocrystals Synthesized with Faceted Nonequilibrium Shapes

Highly refined capabilities of the shape-controlled solution-phase synthesis of metal nanocrystals (NCs) allow the generation of NCs with faceted nonequilibrium shapes, which optimize properties for target applications such as catalysis and plasmonics. Often, for such applications and also for TEM analysis, the NCs are removed from the solution-phase environment. We explore the postsynthesis evolution of these metastable NCs in a high-vacuum TEM environment. Specifically, here we analyze their reshaping toward the equilibrium Wulff shapes mediated by surface diffusion, where such reshaping degrades the above-mentioned optimized properties. Typical sizes for these NCs range from 5 to 30 nm or 10 3 –10 6 atoms, and reshaping often occurs on the time scale of minutes for temperatures around, say, 400 °C. We discuss the development of predictive stochastic atomistic-level models for NC evolution with a realistic description of surface diffusion. These models, in contrast to Molecular Dynamics, can naturally address the relevant time and length scales for these systems. KMC simulation results for the stochastic models are described, focusing on the reshaping of slightly elongated nanorods and of mildly truncated octahedra and nanocubes. In addition, we review appropriate theoretical formulations for reshaping, which involves the nucleation and growth on 2D islands or layers on outer facets of the NC. We note the limitations of classical nucleation theory in some scenarios and demonstrate the successes of a more fundamental and general master equation-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Density Functional Tight-Binding Enables Tractable Studies of Quantum Plasmonics

Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast time scales involved. This Feature Article highlights the use of density functional tight-binding (DFTB), particularly its real-time time-dependent formulation (RT-TDDFTB), as a tractable approach to study plasmonic nanostructures from a quantum mechanical purview. We begin by outlining the theoretical framework and limitations of DFTB, emphasizing its efficiency in modeling systems with thousands of atoms over picosecond time scales. Applications of RT-TDDFTB are then explored in the context of optical absorption, nonlinear harmonic generation, and plasmon-mediated photocatalysis. We demonstrate how DFTB can reconcile classical and quantum descriptions of plasmonic behavior, capturing key phenomena such as size-dependent plasmon shifts and plasmon coupling in nanoparticle assemblies. Lastly, we showcase DFTB’s ability to model hot carrier generation and reaction dynamics in plasmon-driven H2 dissociation, underscoring its potential to model photocatalytic processes. Collectively, these studies establish DFTB as a powerful, yet computationally efficient tool to probe the emergent physics of materials at the limits of space and time.

Electrical energy↗