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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

The Role of Multiscale Interaction in Tropical Cyclogenesis and Its Predictability in Near-Global Aquaplanet Cloud-Resolving Simulations

Tropical cyclogenesis (TCG) is a multiscale process that involves interactions between large-scale circulation and small-scale convection. A near-global aquaplanet cloud-resolving model (NGAqua) with 4-km horizontal grid spacing that produces tropical cyclones (TCs) is used to investigate TCG and its predictability. This study analyzes an ensemble of three 20-day NGAqua simulations, with initial white-noise perturbations of low-level humidity. TCs develop spontaneously from the northern edge of the intertropical convergence zone (ITCZ), where large-scale flows and tropical convection provide necessary conditions for barotropic instability. Zonal bands of positive low-level absolute vorticity organize into cyclonic vortices, some of which develop into TCs. A new algorithm is developed to track the cyclonic vortices. A vortex-following framework analysis of the low-level vorticity budget shows that vertical stretching of absolute vorticity due to convective heating contributes positively to the vorticity spinup of the TCs. A case study and composite analyses suggest that sufficient humidity is key for convective development. TCG in these three NGAqua simulations undergoes the same series of interactions. The locations of cyclonic vortices are broadly predetermined by planetary-scale circulation and humidity patterns associated with ITCZ breakdown, which are predictable up to 10 days. Whether and when the cyclonic vortices become TCs depend on the somewhat more random feedback between convection and vorticity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces

Catalysis at liquid-solid interfaces is profoundly influenced by the interfacial solvent structure, which affects catalytic activity, selectivity, and reaction pathways. This perspective discusses state-of-the-art multiscale modeling methods that integrate quantum mechanics and molecular mechanics approaches to apply explicit solvent molecules to capture these interfacial phenomena. Specifically, the construction of multiscale models, the importance of capturing the interfacial solvent structure, and the computational strategies used to achieve this are explored, and the challenges in balancing chemical accuracy with computational expense are highlighted. Additionally, this perspective addresses the limitations of current methods. Opportunities for integrating machine learning are proposed. Here, by advancing the efficiency and user friendliness of multiscale modeling, it is argued that deeper insights into heterogeneous catalysis in liquid phases can be provided, which will ultimately contribute to the development of more efficient catalytic processes.

Ab initio molecular dynamics↗
DOE OSTI2019

Phonon spectrum and phonon focusing in coarse-grained atomistic simulations

This work investigates the accuracy, efficiency, and applicability of coarse-grained (CG) atomistic methods in simulation of phonon dynamics. First, we compute and compare phonon dispersion relations in CG models with those in atomically resolved models, using the concurrent atomistic-continuum (CAC). The CG atomistic models using the CAC method are shown to reproduce long-wavelength phonons with great accuracy, while capturing the dynamics of some short-wavelength phonons that are usually inaccessible to CG methods. We then present CG simulation results of the propagation of heat pulses in Si with the interaction between atoms being modelled with the Stillinger-Weber potential; the experimentally observed phonon-focusing patterns in the (1 0 0) and (1 1 1) planes of Si crystals are reproduced. The accuracy and efficiency of the CAC method in CG simulation of acoustic and optical phonon branches are quantified with respect to atomically-resolved molecular dynamics simulations. The applicability and limitations of concurrent multiscale methods in the simulation of phonon transport across atomistic-continuum interface are investigated. Possible ways to overcome the limitations are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Energy Conversion and Partition in the Asymmetric Reconnection Diffusion Region

We investigate the energy conversion and partition in the asymmetric reconnection diffusion region using two-dimensional particle-in-cell simulations and Magnetosphere Multiscale (MMS) mission observations. Under an upstream condition with equal temperatures in the two inflow regions, the simulation analysis indicates that the energy partition between ions and electrons depends on the distance from the X-line. Within the central electron diffusion region (EDR), nearly all dissipated electromagnetic field energies are converted to electrons. From the EDR to the ion diffusion region (IDR) scales, the rate of the electron energy gain decreases to be lower than that of ions. A magnetopause reconnection event inside the IDR observed by MMS shows comparable ion and electron energy gains, consistent with the simulation result in the transition region from EDR to IDR. At the EDR scale, the electron energization is mainly by the reconnection electric field (E r ); in-plane electric fields (E xz ) provide additional positive contributions near the X-line and do negative work on electrons beyond the EDR. The guide field reduces the electron energization by both E r and E xz in the EDR. For ion energization, E r and E xz have comparable contributions near the time of the peak reconnection rate, while E xz dominants at later time. At the IDR scale, the guide field causes asymmetry in the amount of the energy gain and energization mechanisms between two exhausts but does not have significant effects on energy partition. Furthermore, our study advances understanding of ion and electron energization in asymmetric reconnect IDRs.

58 GEOSCIENCES↗
NASA NTRS2018

Energy Conversion and Partition in the Asymmetric Reconnection Diffusion Region

We investigate the energy conversion and partition in the asymmetric reconnection diffusion region using two-dimensional particle-in-cell simulations and Magnetosphere Multiscale (MMS) mission observations. Under an upstream condition with equal temperatures in the two inflow regions, the simulation analysis indicates that the energy partition between ions and electrons depends on the distance from the X-line. Within the central electron diffusion region (EDR), nearly all dissipated electromagnetic field energies are converted to electrons. From the EDR to the ion diffusion region (IDR) scales, the rate of the electron energy gain decreases to be lower than that of ions. A magnetopause reconnection event inside the IDR observed by MMS shows comparable ion and electron energy gains, consistent with the simulation result in the transition region from EDR to IDR. At the EDR scale, the electron energization is mainly by the reconnection electric field (E(sub r)); in-plane electric fields (E(sub xz)) provide additional positive contributions near the X-line and do negative work on electrons beyond the EDR. The guide field reduces the electron energization by both E(sub r) and E(sub xz) in the EDR. For ion energization, E(sub r) and E(sub xz) have comparable contributions near the time of the peak reconnection rate, while E(sub xz) dominants at later time. At the IDR scale, the guide field causes asymmetry in the amount of the energy gain and energization mechanisms between two exhausts but does not have significant effects on energy partition. Our study advances understanding of ion and electron energization in asymmetric reconnect IDRs.

Wang, Shan↗
DOE OSTI2018

Bringing global gyrokinetic turbulence simulations to the transport timescale using a multiscale approach

The vast separation dividing the characteristic times of energy confinement and turbulence in the core of toroidal plasmas makes first-principles prediction on long timescales extremely challenging. Here in this work, we report the demonstration of a multiple-timescale method that enables coupling global gyrokinetic simulations with a transport solver to calculate the evolution of the self-consistent temperature profile. This method, which exhibits resiliency to the intrinsic fluctuations arising in turbulence simulations, holds potential for integrating nonlocal gyrokinetic turbulence simulations into predictive, whole-device models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Multi-scale simulation of reaction, transport and deactivation in a SBA-16 supported catalyst for the conversion of ethanol to butadiene

Effective design of heterogeneous catalytic systems requires careful coordination of physiochemical phenomena that span orders or magnitude in length and time scales. Multiscale modelling and simulation tools can provide useful insight for understanding and improving the performance of such systems. Mesoporous silica catalyst support materials present a versatile platform wherein support attributes may be tuned to control transport phenomena throughout the system. In this study we develop an integrated multiscale modelling approach for the conversion of ethanol to butadiene over a SBA-16 mesoporous silica supported catalyst. We use molecular dynamics simulations to calculate domain specific diffusivities of reactants and products in the various domains of SBA-16's nanostructure. This is used to calculate a resultant effective diffusivity through its microstructure using finite element method (FEM) models of the tessellated unit cell. The resultant intraparticle effective diffusivity enables the development of a reduced-order reactor level FEM model that is able to implicitly account for the SBA-16's transport effects without the explicit consideration of its detailed geometry. Experimental bench-scale conversion data for the ethanol to butadiene process over SBA-16 is used to extract intrinsic kinetic rate constants for a simplified reaction mechanism using this reduced order bench-scale reactor FEM model. The model is able to reproduce experimental trends in conversion and activity lifetimes. The impact of varying key support attributes such as pore-size and particle size on catalytic activity lifetimes is then explored. We demonstrate the utility of this multi-scale modelling strategy in guiding catalyst design for the development of rational strategies to improve the performance of heterogeneous supported catalytic systems.

09 BIOMASS FUELS↗
DOE OSTI2017

Mechanistic materials modeling for nuclear fuel performance

Fuel performance codes are critical tools for the design, certification, and safety analysis of nuclear reactors. However, their ability to predict fuel behavior under abnormal conditions is severely limited by their considerable reliance on empirical materials models correlated to burn-up (a measure of the number of fission events that have occurred, but not a unique measure of the history of the material). In this paper, we propose a different paradigm for fuel performance codes to employ mechanistic materials models that are based on the current state of the evolving microstructure rather than burn-up. In this approach, a series of state variables are stored at material points and define the current state of the microstructure. The evolution of these state variables is defined by mechanistic models that are functions of fuel conditions and other state variables. The material properties of the fuel and cladding are determined from microstructure/property relationships that are functions of the state variables and the current fuel conditions. Multiscale modeling and simulation is being used in conjunction with experimental data to inform the development of these models. Finally, this mechanistic, microstructure-based approach has the potential to provide a more predictive fuel performance capability, but will require a team of researchers to complete the required development and to validate the approach.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Mechanism of glucocerebrosidase activation and dysfunction in Gaucher disease unraveled by molecular dynamics and deep learning

The lysosomal enzyme glucocerebrosidase-1 (GCase) catalyzes the cleavage of a major glycolipid glucosylceramide into glucose and ceramide. The absence of fully functional GCase leads to the accumulation of its lipid substrates in lysosomes, causing Gaucher disease, an autosomal recessive disorder that displays profound genotype–phenotype nonconcordance. More than 250 disease-causing mutations in GBA1 , the gene encoding GCase, have been discovered, although only one of these, N370S, causes 70% of disease. In this work, we have used a knowledge-based docking protocol that considers experimental data of protein–protein binding to generate a complex between GCase and its known facilitator protein saposin C (SAPC). Multiscale molecular-dynamics simulations were used to study lipid self-assembly, membrane insertion, and the dynamics of the interactions between different components of the complex. Deep learning was applied to propose a model that explains the mechanism of GCase activation, which requires SAPC. Notably, we find that conformational changes in the loops at the entrance of the substrate-binding site are stabilized by direct interactions with SAPC and that the loss of such interactions induced by N370S and another common mutation, L444P, result in destabilization of the complex and reduced GCase activation. Our results provide an atomistic-level explanation for GCase activation and the precise mechanism through which N370S and L444P cause Gaucher disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective

The lipid matrix of the stratum corneum (SC) layer of skin is essential for human survival; it acts as a barrier to prevent rapid dehydration while keeping potentially hazardous material outside the body. While the composition of the SC lipid matrix is known, the molecular-level details of its organization are difficult to infer experimentally, hindering the discovery of structure-property relationships. To this end, molecular dynamics simulations, which give molecular-level resolution, have begun to play an increasingly important role in understanding these relationships. Furthermore, most simulation studies of SC lipids have focused on preassembled bilayer configurations, which, owing to the slow dynamics of the lipids, may influence the final structure and hence the calculated properties. Self-assembled structures would avoid this dependence on the initial configuration, however, the size and length scales involved make self-assembly impractical to study with atomistic models. Here, we report on the development of coarse-grained models of SC lipids designed to study self-assembly. Building on previous work, we present the interactions between the headgroups of ceramide and free fatty acid developed using the multistate iterative Boltzmann inversion method. Validation of the new interactions is performed with simulations of preassembled bilayers and good agreement between the atomistic and coarse-grained models is found for structural properties. The self-assembly of mixtures of ceramide and free fatty acid is investigated and both bilayer and multilayer structures are found to form. This work therefore represents a necessary step in studying SC lipid systems on multiple time and length scales.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Explicit structure-preserving geometric particle-in-cell algorithm in curvilinear orthogonal coordinate systems and its applications to whole-device 6D kinetic simulations of tokamak physics

Explicit structure-preserving geometric particle-in-cell (PIC) algorithm in curvilinear orthogonal coordinate systems is developed. The work reported represents a further development of the structure-preserving geometric PIC algorithm achieving the goal of practical applications in magnetic fusion research. The algorithm is constructed by discretizing the field theory for the system of charged particles and electromagnetic field using Whitney forms, discrete exterior calculus, and explicit non-canonical symplectic integration. In addition to the truncated infinitely dimensional symplectic structure, the algorithm preserves exactly many important physical symmetries and conservation laws, such as local energy conservation, gauge symmetry and the corresponding local charge conservation. As a result, the algorithm possesses the long-term accuracy and fidelity required for first-principles-based simulations of the multiscale tokamak physics. The algorithm has been implemented in the SymPIC code, which is designed for high-efficiency massively-parallel PIC simulations in modern clusters. The code has been applied to carry out whole-device 6D kinetic simulation studies of tokamak physics. A self-consistent kinetic steady state for fusion plasma in the tokamak geometry is numerically found with a predominately diagonal and anisotropic pressure tensor. The state also admits a steady-state sub-sonic ion flow in the range of 10 km s -1 , agreeing with experimental observations and analytical calculations Kinetic ballooning instability in the self-consistent kinetic steady state is simulated. It is shown that high-n ballooning modes have larger growth rates than low-n global modes, and in the nonlinear phase the modes saturate approximately in 5 ion transit times at the 2% level by the E × B flow generated by the instability. These results are consistent with early and recent electromagnetic gyrokinetic simulations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Efficient and Extensible Quasi-Explicit Modular Nonlinear Multiscale Battery Model: GH-MSMD

Complex physics and long computation time hinder the adoption of computer aided engineering models in the design of large-format battery cells and systems. A modular, efficient battery simulation model -- the multiscale multidomain (MSMD) model -- was previously introduced to aid the scale-up of Li-ion material and electrode designs to complete cell and pack designs, capturing electrochemical interplay with 3-D electronic current pathways and thermal response. Here, this paper enhances the computational efficiency of the MSMD model using a separation of time-scales principle to decompose model field variables. The decomposition provides a quasi-explicit linkage between the multiple length-scale domains and thus reduces time-consuming nested iteration when solving model equations across multiple domains. In addition to particle-, electrode- and cell-length scales treated in the previous work, the present formulation extends to bus bar- and multi-cell module-length scales. We provide example simulations for several variants of GH electrode-domain models.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

An updated Lagrangian LBM–DEM–FEM coupling model for dual-permeability fissured porous media with embedded discontinuities

Many engineering applications and geological processes involve embedded discontinuities in porous media across multiple length scales (e.g. rock joints, grain boundaries, deformation bands and faults). Understanding the multiscale path-dependent hydro-mechanical responses of these interfaces across length scales is of ultimate importance for applications such as CO 2 sequestration, hydraulic fracture and earthquake rupture dynamics. While there exist mathematical frameworks such as extended finite element and assumed strain to replicate the kinematics of the interfaces, modeling the cyclic hydro-mechanical constitutive responses of the interfaces remains a difficult task. Here this paper presents a semi-data-driven multiscale approach that obtains both the traction-separation law and the aperture-porosity–permeability relation from micro-mechanical simulations performed on representative elementary volumes in the finite deformation range. To speed up multiscale simulations, the incremental constitutive updates of the mechanical responses are obtained from discrete element simulations at the representative elementary volume whereas the hydraulic responses are generated from a neural network trained with data from lattice Boltzmann simulations. These responses are then linked to a macroscopic dual-permeability model. This approach allows one to bypass the need of deriving multi-physical phenomenological laws for complex loading paths. More importantly, it enables the capturing of the evolving anisotropy of the permeabilities of the macro- and micro-pores. A set of numerical experiments are used to demonstrate the robustness of the proposed model.

42 ENGINEERING↗
NASA NTRSDate not supplied

Progressive Failure Analysis of 3D Woven Composites via Multiscale Recursive Micromechanics

Multiscale progressive failure simulations have been performed for a 3D woven composite considering six length scales, spanning from the woven composite repeating unit cell to the matrix material containing voids. The Multiscale Recursive Micromechanics approach, which enables micromechanics models to call other micromechanics models (or themselves recursively) to consider finer and finer length scales, has been employed. The multiscale model uses both the generalized method of cells and Mori-Tanaka micromechanics theories and considers failure and damage at the lowest length scale. A simple subvolume elimination damage model, as well as the crack band model, are employed for the matrix and their predicted composite responses compared with and without a preexisting binder tow disbond. Results are also compared with experimental data for an AS4 carbon fiber/RTM6 epoxy matrix 3D orthogonal woven PMC, with good agreement in terms of global stiffness and global failure stress.

3D woven↗
DOE OSTI2016

A physics based multiscale modeling of cavitating flows

Here, numerical modeling of cavitating bubbly flows is challenging due to the wide range of characteristic lengths of the physics at play: from micrometers (e.g., bubble nuclei radius) to meters (e.g., propeller diameter or sheet cavity length). To address this, we present here a multiscale approach which integrates a Discrete Singularities Model (DSM) for dispersed microbubbles and a two-phase Navier Stokes solver for the bubbly medium, which includes a level set approach to describe large cavities or gaseous pockets. Inter-scale schemes are used to smoothly bridge the two transitioning subgrid DSM bubbles into larger discretized cavities. This approach is demonstrated on several problems including cavitation inception and vapor core formation in a vortex flow, sheet-to-cloud cavitation over a hydrofoil, cavitation behind a blunt body, and cavitation on a propeller. These examples highlight the capabilities of the developed multiscale model in simulating various form of cavitation.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2017

Ion Velocity Distributions in Dipolarization Events: Beams in the Vicinity of the Plasma Sheet Boundary

Using combined MHD/test particle simulations, we further explore characteristic ion velocity distributions in relation to magnetotail reconnection and dipolarization events, focusing on distributions at and near the plasma sheet boundary layer (PSBL). Simulated distributions right at the boundary are characterized by a single earthward beam, as discussed earlier. However, farther inside, the distributions consist of multiple beams parallel and antiparallel to the magnetic field, remarkably similar to recent Magnetospheric Multiscale observations. The simulations provide insight into the mechanisms: the lowest earthward beam results from direct acceleration at an earthward propagating dipolarization front (DF), with a return beam at somewhat higher energy. A higher-energy earthward beam results from dual acceleration, first near the reconnection site and then at the DF, again with a corresponding return beam resulting from mirroring closer to Earth. Multiple acceleration at the X line or the propagating DF with intermediate bounces may produce even higher-energy beams. Particles contributing to the lower energy beams are found to originate from the PSBL with thermal source energies, increasing with increasing beam energy. In contrast, the highest-energy beams consist mostly of particles that have entered the acceleration region via cross-tail drift with source energies in the suprathermal range.

Birn, J.↗
DOE OSTI2022

Spectral transition of multiscale turbulence in the tokamak pedestal

The transition in the turbulence spectrum from ion-scale dominated regimes to multiscale transport regimes that couple ion and electron scales is studied with gyrokinetic simulations of turbulent transport. The simulations are based on DIII-D high-confinement mode (H-mode) plasma parameters in the tokamak pedestal. The transition is initiated by varying the ion temperature gradient. To our knowledge, no full multiscale simulations of pedestal-like transport have been done previously. The experimental parameters lie in a bifurcation region between the two regimes. At long wavelengths, a complex, ion-direction hybrid mode is the dominant linearly unstable drift wave, while an electron temperature gradient-driven mode is unstable at short wavelengths. In the transition from the multiscale branch to the ion-scale branch, the magnitude of the ion-scale poloidal wavenumber spectrum of the nonlinear turbulent energy flux increases and the magnitude of the high-wavenumber spectrum decreases. Here, the decrease in the electron-scale transport is due to nonlinear mixing with ion-scale fluctuations and the ion-scale-driven zonal flows. A shift in the total energy associated with the fluctuating electrostatic potential intensity from dominantly drift kinetic energy in the multiscale regime to dominantly potential intensity in the ion-scale regime is well-correlated with the trend in the total energy flux.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗