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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Direct driving of electronic and phononic degrees of freedom in a honeycomb bilayer with infrared light

Here, we study theoretically AB-stacked honeycomb bilayers driven by light in resonance with an infrared phonon within a tight-binding description. We characterize the phonon properties of honeycomb bilayers with group theory and construct an electronic time-dependent tight-binding model for the system following photoexcitation in resonance with an infrared phonon. We adopt an atomically adiabatic approximation [V. Mohanty and E. J. Heller, Proc. Natl. Acad. Sci. 116, 18316 (2019)] to describe classically vibrating nuclei, but obtain the Floquet quasienergy spectrum associated with the time-dependent model exactly. We introduce a general scheme to disentangle the complex low-frequency Floquet spectrum to elucidate the relevant Floquet bands. As a prototypical example, we consider bilayer graphene. We find that light in the low-frequency regime can induce a band gap in the quasienergy spectrum in the vicinity of the $K$ points even if it is linearly polarized, in contrast with the expectations within the Born-Oppenheimer approximation and the high-frequency regime. Finally, we analyze the diabaticity of the driven electron and driven phonon processes and find contrasting effects on the autocorrelation functions at the same driving frequency: Driven phonons preserve the character of the initial state while driven electrons exhibit strong deviations within a few drive cycles. The procedure outlined here can be applied to other materials to describe the combined effects of low-frequency light on phonons and electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Modeling the pressure-strain correlation of turbulence: An invariant dynamical systems approach

The modeling of the pressure-strain correlation of turbulence is examined from a basic theoretical standpoint with a view toward developing improved second-order closure models. Invariance considerations along with elementary dynamical systems theory are used in the analysis of the standard hierarchy of closure models. In these commonly used models, the pressure-strain correlation is assumed to be a linear function of the mean velocity gradients with coefficients that depend algebraically on the anisotropy tensor. It is proven that for plane homogeneous turbulent flows the equilibrium structure of this hierarchy of models is encapsulated by a relatively simple model which is only quadratically nonlinear in the anisotropy tensor. This new quadratic model - the SSG model - is shown to outperform the Launder, Reece, and Rodi model (as well as more recent models that have a considerably more complex nonlinear structure) in a variety of homogeneous turbulent flows. Some deficiencies still remain for the description of rotating turbulent shear flows that are intrinsic to this general hierarchy of models and, hence, cannot be overcome by the mere introduction of more complex nonlinearities. It is thus argued that the recent trend of adding substantially more complex nonlinear terms containing the anisotropy tensor may be of questionable value in the modeling of the pressure-strain correlation. Possible alternative approaches are discussed briefly.

Speziale, Charles G.↗
NASA NTRS1991

Modelling the pressure-strain correlation of turbulence - An invariant dynamical systems approach

The modeling of the pressure-strain correlation of turbulence is examined from a basic theoretical standpoint with a view toward developing improved second-order closure models. Invariance considerations along with elementary dynamical systems theory are used in the analysis of the standard hierarchy of closure models. In these commonly used models, the pressure-strain correlation is assumed to be a linear function of the mean velocity gradients with coefficients that depend algebraically on the anisotropy tensor. It is proven that for plane homogeneous turbulent flows the equilibrium structure of this hierarchy of models is encapsulated by a relatively simple model which is only quadratically nonlinear in the anisotropy tensor. This new quadratic model - the SSG model - is shown to outperform the Launder, Reece, and Rodi model (as well as more recent models that have a considerably more complex nonlinear structure) in a variety of homogeneous turbulent flows. Some deficiencies still remain for the description of rotating turbulent shear flows that are intrinsic to this general hierarchy of models and, hence, cannot be overcome by the mere introduction of more complex nonlinearities. It is thus argued that the recent trend of adding substantially more complex nonlinear terms containing the anisotropy tensor may be of questionable value in the modeling of the pressure-strain correlation. Possible alternative approaches are discussed briefly.

Speziale, Charles G.↗
DOE OSTI2020

A pedagogical derivation of dynamical susceptibilities

Dynamical two-particle susceptibilites are important for a wide range of different experiments in condensed-matter physics and beyond. Nevertheless, most textbooks avoid describing how to derive such response functions, perhaps because they are viewed as too complex. In the literature, most derivations work with generalized susceptibilities, which are more general, but require an even higher layer of complexity. In this work, we show a more direct derivation in the context of model Hamiltonians which can be mapped directly onto an impurity model. We also present an alternative derivation for the irreducible vertex in the context of the Falicov-Kimball model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation

Vertically aligned carbon nanofibers (VACNFs) are promising supports for oxygen reduction reaction (ORR) electrocatalysts in fuel cells. Although experimentally these catalytic systems have shown great potential, there is lack of molecular understanding of the catalytic sites and reaction mechanisms. This work investigated the origin of the ORR reactivities of the platinum catalysts on multi-edged VACNFs (Pt/VACNF) using a multiscale modeling approach combining Density Functional Theory (DFT) and classical Molecular Dynamics (MD) simulations. Based on the ReaxFF potential, here all nanoscale Pt particles (Pt 55 , P 100 , and Pt 147 ) are stabilized by the open edges located axially along the VACNF walls. The calculated first-shell coordination numbers, CN, of surface Pt atoms are 6.63, 7.27, and 7.85, respectively, suggesting that the percentage of low coordination sites increases as the particle size decreases. The adsorption energies of OOH, O, and OH on Pt-55 were systematically probed using DFT calculations. These adsorption energies retain a linear correlation against the generalized coordination numbers ($\overline{CN}$). For Pt nanoparticles supported on VACNF, we found that the OOH and OH bind stronger than on Pt (111) by 0.14 and 0.17 eV, respectively, which can hinder the ORR activity with lower limiting potential than Pt (111). Our theoretical prediction is in good agreement with the linear sweeping voltammetry that revealed a left shift of the half-wave potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Simulating coupled surface–subsurface flows with ParFlow v3.5.0: capabilities, applications, and ongoing development of an open-source, massively parallel, integrated hydrologic model

Surface flow and subsurface flow constitute a naturally linked hydrologic continuum that has not traditionally been simulated in an integrated fashion. Recognizing the interactions between these systems has encouraged the development of integrated hydrologic models (IHMs) capable of treating surface and subsurface systems as a single integrated resource. IHMs are dynamically evolving with improvements in technology, and the extent of their current capabilities are often only known to the developers and not general users. This article provides an overview of the core functionality, capability, applications, and ongoing development of one open-source IHM, ParFlow. ParFlow is a parallel, integrated, hydrologic model that simulates surface and subsurface flows. ParFlow solves the Richards equation for three-dimensional variably saturated groundwater flow and the two-dimensional kinematic wave approximation of the shallow water equations for overland flow. The model employs a conservative centered finite-difference scheme and a conservative finite-volume method for subsurface flow and transport, respectively. ParFlow uses multigrid-preconditioned Krylov and Newton–Krylov methods to solve the linear and nonlinear systems within each time step of the flow simulations. The code has demonstrated very efficient parallel solution capabilities. ParFlow has been coupled to geochemical reaction, land surface (e.g., the Common Land Model), and atmospheric models to study the interactions among the subsurface, land surface, and atmosphere systems across different spatial scales. This overview focuses on the current capabilities of the code, the core simulation engine, and the primary couplings of the subsurface model to other codes, taking a high-level perspective.

58 GEOSCIENCES↗
NASA NTRS2010

Modeling Progressive Failure of Bonded Joints Using a Single Joint Finite Element

Enhanced finite elements are elements with an embedded analytical solution which can capture detailed local fields, enabling more efficient, mesh-independent finite element analysis. In the present study, an enhanced finite element is applied to generate a general framework capable of modeling an array of joint types. The joint field equations are derived using the principle of minimum potential energy, and the resulting solutions for the displacement fields are used to generate shape functions and a stiffness matrix for a single joint finite element. This single finite element thus captures the detailed stress and strain fields within the bonded joint, but it can function within a broader structural finite element model. The costs associated with a fine mesh of the joint can thus be avoided while still obtaining a detailed solution for the joint. Additionally, the capability to model non-linear adhesive constitutive behavior has been included within the method, and progressive failure of the adhesive can be modeled by using a strain-based failure criteria and re-sizing the joint as the adhesive fails. Results of the model compare favorably with experimental and finite element results.

Stapleton, Scott E.↗
NASA NTRS2009

Stability of Detached Solidification

Bridgman crystal growth can be conducted in the so-called "detached" solidification regime, where the growing crystal is detached from the crucible wall. A small gap between the growing crystal and the crucible wall, of the order of 100 micrometers or less, can be maintained during the process. A meniscus is formed at the bottom of the melt between the crystal and crucible wall. Under proper conditions, growth can proceed without collapsing the meniscus. The meniscus shape plays a key role in stabilizing the process. Thermal and other process parameters can also affect the geometrical steady-state stability conditions of solidification. The dynamic stability theory of the shaped crystal growth process has been developed by Tatarchenko. It consists of finding a simplified autonomous set of differential equations for the radius, height, and possibly other process parameters. The problem then reduces to analyzing a system of first order linear differential equations for stability. Here we apply a modified version of this theory for a particular case of detached solidification. Approximate analytical formulas as well as accurate numerical values for the capillary stability coefficients are presented. They display an unexpected singularity as a function of pressure differential. A novel approach to study the thermal field effects on the crystal shape stability has been proposed. In essence, it rectifies the unphysical assumption of the model that utilizes a perturbation of the crystal radius along the axis as being instantaneous. It consists of introducing time delay effects into the mathematical description and leads, in general, to stability over a broader parameter range. We believe that this novel treatment can be advantageously implemented in stability analyses of other crystal growth techniques such as Czochralski and float zone methods.

Mazuruk, K.↗
DOE OSTI2020

SympNets: Intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems

Here, we propose new symplectic networks (SympNets) for identifying Hamiltonian systems from data based on a composition of linear, activation and gradient modules. In particular, we define two classes of SympNets: the LA-SympNets composed of linear and activation modules, and the G-SympNets composed of gradient modules. Correspondingly, we prove two new universal approximation theorems that demonstrate that SympNets can approximate arbitrary symplectic maps based on appropriate activation functions. We then perform several experiments including the pendulum, double pendulum and three-body problems to investigate the expressivity and the generalization ability of SympNets. The simulation results show that even very small size SympNets can generalize well, and are able to handle both separable and non-separable Hamiltonian systems with data points resulting from short or long time steps. In all the test cases, SympNets outperform the baseline models, and are much faster in training and prediction. We also develop an extended version of SympNets to learn the dynamics from irregularly sampled data. This extended version of SympNets can be thought of as a universal model representing the solution to an arbitrary Hamiltonian system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum dynamics of non-Hermitian many-body Landau-Zener systems

Here, we develop a framework to solve a large class of linearly driven non-Hermitian quantum systems. Such a class of models in the Hermitian scenario is commonly known as multistate Landau-Zener models. The non-Hermiticity is due to the anti-Hermitian couplings between the diabatic levels. We find that there exists a conservation law, unique to this class of models, that describes the simultaneous growth of the unnormalized wave functions. These models have practical applications in Bose-Einstein condensates, and they can describe the dynamics of multispecies bosonic systems. The conservation law relates to a pair-production mechanism that explains the dissociation of diatomic molecules into atoms. We provide a general framework for both solvable and semiclassically solvable non-Hermitian Landau-Zener models. Our findings will open alternative avenues for a number of diverse emergent phenomena in explicitly time-dependent non-Hermitian quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Landsat near-infrared (NIR) band and ELM-FATES sensitivity to forest disturbances and regrowth in the Central Amazon

Forest disturbance and regrowth are key processes in forest dynamics, but detailed information on these processes is difficult to obtain in remote forests such as the Amazon. We used chronosequences of Landsat satellite imagery (Landsat 5 Thematic Mapper and Landsat 7 Enhanced Thematic Mapper Plus) to determine the sensitivity of surface reflectance from all spectral bands to windthrow, clear-cut, and clear-cut and burned (cut + burn) and their successional pathways of forest regrowth in the Central Amazon. We also assessed whether the forest demography model Functionally Assembled Terrestrial Ecosystem Simulator (FATES) implemented in the Energy Exascale Earth System Model (E3SM) Land Model (ELM), ELM-FATES, accurately represents the changes for windthrow and clear-cut. The results show that all spectral bands from the Landsat satellites were sensitive to the disturbances but after 3 to 6 years only the near-infrared (NIR) band had significant changes associated with the successional pathways of forest regrowth for all the disturbances considered. In general, the NIR values decreased immediately after disturbance, increased to maximum values with the establishment of pioneers and early successional tree species, and then decreased slowly and almost linearly to pre-disturbance conditions with the dynamics of forest succession. Statistical methods predict that NIR values will return to pre-disturbance values in about 39, 36, and 56 years for windthrow, clear-cut, and cut + burn disturbances, respectively. The NIR band captured the observed, and different, successional pathways of forest regrowth after windthrow, clear-cut, and cut + burn. Consistent with inferences from the NIR observations, ELM-FATES predicted higher peaks of biomass and stem density after clear-cuts than after windthrows. ELM-FATES also predicted recovery of forest structure and canopy coverage back to pre-disturbance conditions in 38 years after windthrows and 41 years after clear-cut. The similarity of ELM-FATES predictions of regrowth patterns after windthrow and clear-cut to those of the NIR results suggests the NIR band can be used to benchmark forest regrowth in ecosystem models. Our results show the potential of Landsat imagery data for mapping forest regrowth from different types of disturbances, benchmarking, and the improvement of forest regrowth models.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1985

Modeling the effects of latitudinal gradients in stellar winds, with application to the solar wind

A steady, axisymmetric, quasi-radial, global model previously developed for stellar winds with embedded magnetic fields has been extended to include latitudinal gradient effects on the azimuthal velocity and magnetic field. The linear results at large radii are presented for large-amplitude latitudinal variations in the radial magnetic field, mass loss rate, and radial velocity of the wind. The magnetohydrodynamic (MHD) equations predict meridional flows that develop naturally from internal magnetic stresses. The flows open flux tubes in the star's equatorial plane, redistributing mass and magnetic flux as a function of stellar latitude. The plasma spins up to conserve angular momentum in fields and plasma. The results are generally applicable to stellar winds (including radiatively driven winds), provided that the internal structure is not dominated by rotation. The asymptotic solutions do not explicitly depend on the form of the energy equation, although the assumed O(1) state which drives these solutions depends on the deposition of energy and momentum throughout the wind.

Nerney, S.↗
NASA NTRS1988

Linear and nonlinear interpretation of CV-580 lightning data

Numerical models developed for the study of lightning strike data acquired by in-flight aircraft are applied to the data measured on the CV-580. The basic technique used is the three dimensional time domain finite difference solution of Maxwell's equations. Both linear and nonlinear models are used in the analysis. In the linear model, the lightning channel and the aircraft are assumed to form a linear time invariant system. A transfer function technique can then be used to study the response of the aircraft to a given lightning strike current. Conversely, the lightning current can be inferred from the measured response. In the nonlinear model, the conductivity of air in the vicinity of the aircraft is calculated and incorporated into the solution of the Maxwell's equations. The nonlinear model thus simulates corona formation and air breakdown. Results obtained from the models are in reasonable agreement with the measured data. This study provides another validation of the models and increases confidence that the models may be used to predict aircraft response to any general lightning strike.

Ng, Poh H.↗
NASA NTRS1998

Algorithms for Efficient Computation of Transfer Functions for Large Order Flexible Systems

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, still-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open- and closed-loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, the present method was up to two orders of magnitude faster than a traditional method. The present method generally showed good to excellent accuracy throughout the range of test frequencies, while traditional methods gave adequate accuracy for lower frequencies, but generally deteriorated in performance at higher frequencies with worst case errors being many orders of magnitude times the correct values.

Maghami, Peiman G.↗
DOE OSTI2023

The Generalized Green’s function Cluster Expansion: A Python package for simulating polarons

We present an efficient implementation of the Generalized Green’s function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations) in model electron-phonon systems. The GGCE works at arbitrary temperature and is well suited for a variety of electron-phonon couplings, including, but not limited to, site and bond Holstein and Peierls (Su-SchriefferHeeger) couplings, and couplings to multiple phonon modes with different energy scales and coupling strengths. Quick calculations can be performed efficiently on a laptop using solvers from NumPy and SciPy, or in parallel at scale using the PETSc sparse linear solver engine.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Implementation of Creep-Damage Model for Concrete Fracture in MOOSE

Numerical implementation of an isotropic creep-damage model for concrete in multiphysics object-oriented simulation environment (MOOSE) finite element framework is presented in this paper. The constitutive model considers the combined effect of instantaneous and delayed strains on damage propagation. The implementation considers creep using generalized Maxwell or Kelvin-Voigt models. Using strain splitting assumptions, the total mechanical strains are split into elastic and creep components. Damage is considered to evolve as a function of the elastic and creep strains. This work considers damage as a function of fracture energy using the characteristic length of each finite element. This approach preserves the energy release rate of each element and avoids vanishing energy dissipation as the mesh is refined. Further, a creep-damage parameter is used to quantify the effect of creep strain on damage. The model is tested against published results on notched three-point bending specimens involving non-linear creep and predicts that about a third of the creep strain contributes towards damage for the experiments simulated. Results show that the proposed framework has predictive capabilities, and the model can be extended for more complex systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

3D-printed mirror-less helicity preserving metasurface “mirror” for THz applications

Stimulated by seminal works on generalized reflection and refraction laws, metasurfaces have evolved to a highly promising research direction, as they allow a multitude of different functionalities by optically thin wave-control elements/structures. Among them, structures functioning in the low THz regime are of extensive research interest, due to their high potential in communication and sensing applications. In this paper we propose a simple THz metasurface design that exhibits ideally perfect cross-polarized reflection for linear polarization and perfect helicity-preserving reflection with a geometric (Pancharatnam–Berry) phase for circular polarization, without the presence of any back-reflector. Numerical calculations demonstrating the structure response are justified by analytical models, which provide physical insights on this response. The designed metasurfaces are fabricated using the direct laser writing 3D-printing technology, metallized with electroless silver plating, and are characterized by THz time domain spectroscopy, with the experimental results validating the corresponding theoretical ones. Applications including beam steering and focusing, exploring the Pancharatnam–Berry phase, are also demonstrated numerically. Besides those applications, the helicity preserving mirror response of our metasurfaces can be valuable, among others, also in molecular chirality sensing applications, an issue that is also highlighted here.

3D-printed metasurfaces↗
NASA NTRS2008

Verification of a Byzantine-Fault-Tolerant Self-stabilizing Protocol for Clock Synchronization

This paper presents the mechanical verification of a simplified model of a rapid Byzantine-fault-tolerant self-stabilizing protocol for distributed clock synchronization systems. This protocol does not rely on any assumptions about the initial state of the system except for the presence of sufficient good nodes, thus making the weakest possible assumptions and producing the strongest results. This protocol tolerates bursts of transient failures, and deterministically converges within a time bound that is a linear function of the self-stabilization period. A simplified model of the protocol is verified using the Symbolic Model Verifier (SMV). The system under study consists of 4 nodes, where at most one of the nodes is assumed to be Byzantine faulty. The model checking effort is focused on verifying correctness of the simplified model of the protocol in the presence of a permanent Byzantine fault as well as confirmation of claims of determinism and linear convergence with respect to the self-stabilization period. Although model checking results of the simplified model of the protocol confirm the theoretical predictions, these results do not necessarily confirm that the protocol solves the general case of this problem. Modeling challenges of the protocol and the system are addressed. A number of abstractions are utilized in order to reduce the state space.

Malekpour, Mahyar R.↗