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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Advanced Materials for Energy-Water Systems: The Central Role of Water/Solid Interfaces in Adsorption, Reactivity, and Transport

The structure, chemistry, and charge of interfaces between materials and aqueous fluids play a central role in determining properties and performance of numerous water systems. Sensors, membranes, sorbents, and heterogeneous catalysts almost uniformly rely on specific interactions between their surfaces and components dissolved or suspended in the water-and often the water molecules themselves-to detect and mitigate contaminants. Deleterious processes in these systems such as fouling, scaling (inorganic deposits), and corrosion are also governed by interfacial phenomena. Despite the importance of these interfaces, much remains to be learned about their multiscale interactions. Developing a deeper understanding of the molecular- and mesoscale phenomena at water/solid interfaces will be essential to driving innovation to address grand challenges in supplying sufficient fit-for-purpose water in the future. In this Review, we examine the current state of knowledge surrounding adsorption, reactivity, and transport in several key classes of water/solid interfaces, drawing on a synergistic combination of theory, simulation, and experiments, and finally, provide an outlook for prioritizing strategic research directions.

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

Weather and climate extremes in a changing Arctic

Weather and climate extremes are increasingly occurring in the Arctic. Here, in this Review, we evaluate historical and projected changes in rare Arctic extremes across the atmosphere, cryosphere and ocean and elucidate their driving mechanisms. Clear shifts occur in mean and extreme distributions after ~2000. For instance, pre-2000 to post-2000 observational probabilities of 1.5 standard deviation events increase by 20% for atmospheric heat waves, 76.7% for Atlantic layer warm events, 83.5% for Arctic sea ice loss and 62.9% for Greenland Ice Sheet melt extent — in many cases, low probability, rare extreme events in the early period become the norm in the latter period. These observed changes can be explained using a ‘pushing and triggering’ concept, representing interplay between external forcing and internal variability: long-term warming destabilizes the climate system and ‘pushes’ it to a new state, allowing subsequent variability associated with large-scale atmosphere–ocean–ice interactions and synoptic systems to ‘trigger’ extreme events over different timescales. Ongoing anthropogenic warming is expected to further increase the frequency and magnitude of extremes, such that simulated probabilities of 1.5 standard deviation events increase by 72.6% for atmospheric heat waves, 68.7% for Atlantic layer warm events and 93.3% for Greenland Ice Sheet melt rate between historic (1984–2014) and future (2069–2099) periods under a very high emission scenario. Future research should prioritize the development of physically based metrics, enhance high-resolution observation and modelling capabilities and improve understanding of multiscale Arctic climate drivers.

atmospheric dynamics↗
DOE OSTI2021

A comparative study of two-way and offline coupled WRF v3.4 and CMAQ v5.0.2 over the contiguous US: performance evaluation and impacts of chemistry–meteorology feedbacks on air quality

The two-way coupled Weather Research and Forecasting and Community Multiscale Air Quality (WRF-CMAQ) model has been developed to more realistically represent the atmosphere by accounting for complex chemistry–meteorology feedbacks. In this study, we present a comparative analysis of two-way (with consideration of both aerosol direct and indirect effects) and offline coupled WRF v3.4 and CMAQ v5.0.2 over the contiguous US. Long-term (5 years from 2008 to 2012) simulations using WRF-CMAQ with both offline and two-way coupling modes are carried out with anthropogenic emissions based on multiple years of the U.S. National Emission Inventory and chemical initial and boundary conditions derived from an advanced Earth system model (i.e., a modified version of the Community Earth System Model/Community Atmospheric Model). The comprehensive model evaluations show that both two-way WRF-CMAQ and WRF-only simulations perform well for major meteorological variables such as temperature at 2 m, relative humidity at 2 m, wind speed at 10 m, precipitation (except for against the National Climatic Data Center data), and shortwave and longwave radiation. Both two-way and offline CMAQ also show good performance for ozone (O3) and fine particulate matter (PM 2.5 ). Due to the consideration of aerosol direct and indirect effects, two-way WRF-CMAQ shows improved performance over offline coupled WRF and CMAQ in terms of spatiotemporal distributions and statistics, especially for radiation, cloud forcing, O 3 , sulfate, nitrate, ammonium, elemental carbon, tropospheric O 3 residual, and column nitrogen dioxide (NO 2 ). For example, the mean biases have been reduced by more than 10 W m –2 for shortwave radiation and cloud radiative forcing and by more than 2 ppb for max 8 h O 3 . However, relatively large biases still exist for cloud predictions, some PM 2.5 species, and PM 10 that warrant follow-up studies to better understand those issues. The impacts of chemistry–meteorological feedbacks are found to play important roles in affecting regional air quality in the US by reducing domain-average concentrations of carbon monoxide (CO), O 3 , nitrogen oxide (NO x ), volatile organic compounds (VOCs), and PM 2.5 by 3.1 % (up to 27.8 %), 4.2 % (up to 16.2 %), 6.6 % (up to 50.9 %), 5.8 % (up to 46.6 %), and 8.6 % (up to 49.1 %), respectively, mainly due to reduced radiation, temperature, and wind speed. The overall performance of the two-way coupled WRF-CMAQ model achieved in this work is generally good or satisfactory and the improved performance for two-way coupled WRF-CMAQ should be considered along with other factors in developing future model applications to inform policy making.

58 GEOSCIENCES↗
DOE OSTI2022

A method for transporting cloud-resolving model variance in a multiscale modeling framework

Abstract. An unphysical checkerboard pattern has recently been identified in the multiscale modeling framework configuration of the Energy Exascale Earth System Model (E3SM-MMF) that is hypothesized to be associated with the inability of large-scale dynamics to transport fluctuations within the embedded cloud-resolving model (CRM) on the global grid. To address this issue, a method is presented to facilitate the large-scale transport of CRM variance in E3SM-MMF. Simulation results show that the method is effective at reducing the occurrence of unphysical checkerboard patterns on a range of timescales from days to years. This result is confirmed both subjectively through visual inspection and quantitatively with a previously developed pattern categorization technique. The CRM variance transport does not significantly alter the model climate, although it does tend to reduce temporal variance on fields associated with convection on the global grid.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Complexity Induced Anisotropic Bimodal Intermittent Turbulence in Space Plasmas

The "physics of complexity" in space plasmas is the central theme of this exposition. It is demonstrated that the sporadic and localized interactions of magnetic coherent structures arising from the plasma resonances can be the source for the coexistence of nonpropagating spatiotemporal fluctuations and propagating modes. Non-Gaussian probability distribution functions of the intermittent fluctuations from direct numerical simulations are obtained and discussed. Power spectra and local intermittency measures using the wavelet analyses are presented to display the spottiness of the small-scale turbulent fluctuations and the non-uniformity of coarse-grained dissipation that can lead to magnetic topological reconfigurations. The technique of the dynamic renormalization group is applied to the study of the scaling properties of such type of multiscale fluctuations. Charged particle interactions with both the propagating and nonpropagating portions of the intermittent turbulence are also described.

Chang, Tom↗
NASA NTRS2016

Performance of the Goddard Multiscale Modeling Framework with Goddard Ice Microphysical Schemes

The multiscale modeling framework (MMF), which replaces traditional cloud parameterizations with cloud-resolving models (CRMs) within a host atmospheric general circulation model (GCM), has become a new approach for climate modeling. The embedded CRMs make it possible to apply CRM-based cloud microphysics directly within a GCM. However, most such schemes have never been tested in a global environment for long-term climate simulation. The benefits of using an MMF to evaluate rigorously and improve microphysics schemes are here demonstrated. Four one-moment microphysical schemes are implemented into the Goddard MMF and their results validated against three CloudSat/CALIPSO cloud ice products and other satellite data. The new four-class (cloud ice, snow, graupel, and frozen drops/hail) ice scheme produces a better overall spatial distribution of cloud ice amount, total cloud fractions, net radiation, and total cloud radiative forcing than earlier three-class ice schemes, with biases within the observational uncertainties. Sensitivity experiments are conducted to examine the impact of recently upgraded microphysical processes on global hydrometeor distributions. Five processes dominate the global distributions of cloud ice and snow amount in long-term simulations: (1) allowing for ice supersaturation in the saturation adjustment, (2) three additional correction terms in the depositional growth of cloud ice to snow, (3) accounting for cloud ice fall speeds, (4) limiting cloud ice particle size, and (5) new size-mapping schemes for snow and graupel. Despite the cloud microphysics improvements, systematic errors associated with subgrid processes, cyclic lateral boundaries in the embedded CRMs, and momentum transport remain and will require future improvement.

snow↗
DOE OSTI2012

Developing a Multiscale Test Approach for Characterizing Polymer Composites

A systematic series of experimental characterization efforts have been applied to a novel advanced fiber reinforced nanocomposite material composed of carbon fiber doped with carbon nanotubes in a thermoplastic polymer. A novel depositional process has been developed and refined in order to obtain homogeneous and isotropic dispersion of the CNTs onto the interfacial surface of interest. Fracture mechanics characterization efforts under Mode I and Mode II loading have been investigated to quantify critical strain energy release rate values and study the complex fracture processes. Finite element simulations have complimented the fracture analysis in order to elucidate mechanisms at work during the precipitation and propagation. Thermal analytical responses have been measured using differential scanning calorimetry and thermal gravimetric analysis, while temperature dependent viscoelastic properties have been characterized through variable amplitude dynamic mechanical analysis. Significant increases in the energy absorption characteristics during deformation and fracture behavior have been directly measured for this CNT enhanced material system. This CNT modified CFRP material shows extreme promise for improving interply adhesion and inhibiting delamination.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Numerical Multilevel Upscaling for Incompressible Flow in Reservoir Simulation: An Element-Based Algebraic Multigrid (AMGe) Approach

Here, we study the application of a finite element numerical upscaling technique to the incompressible two-phase porous media total velocity formulation. Specifically, an element-agglomeration-based algebraic multigrid (AMGe) technique with improved approximation properties is used, for the first time, to generate upscaled and accurate coarse systems for the reservoir simulation equations. The upscaling technique is applied to both the mixed system for velocity and pressure and to the hyperbolic transport equations, providing fully upscaled systems. By introducing additional degrees of freedom associated with nonplanar interfaces between agglomerates, the coarse velocity space has guaranteed approximation properties. The employed AMGe technique provides coarse spaces with desirable local mass conservation and stability properties analogous to the original pair of Raviart--Thomas and piecewise discontinuous polynomial spaces, resulting in strong mass conservation for the upscaled systems. Due to the guaranteed approximation properties and the generic nature of the AMGe method, recursive multilevel upscaling is automatically obtained. Furthermore, this technique works for both structured and unstructured meshes. Multiscale mixed finite elements exhibit accuracy for general unstructured meshes but do not in general lead to nested hierarchy of spaces. Multiscale multilevel mimetic finite differences generate nested spaces but lack the adaptivity of the flux representation on coarser levels that the proposed AMGe approach offers. Thus, the proposed approach can be seen as a rigorous bridge that merges the best properties of these two existing methods. The accuracy and stability of the studied multilevel AMGe upscaling technique is demonstrated on two challenging test cases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale medium property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

DETECTING UNSPECIFIED STRUCTURE IN LOW-COUNT IMAGES

Unexpected structure in images of astronomical sources often presents itself upon visual inspection of the image, but such apparent structure may either correspond to true features in the source or be due to noise in the data. This paper presents a method for testing whether inferred structure in an image with Poisson noise represents a significant departure from a baseline (null) model of the image. To infer image structure, we conduct a Bayesian analysis of a full model that uses a multiscale component to allow flexible departures from the posited null model. As a test statistic, we use a tail probability of the posterior distribution under the full model. This choice of test statistic allows us to estimate a computationally efficient upper bound on a p-value that enables us to draw strong conclusions even when there are limited computational resources that can be devoted to simulations under the null model. We demonstrate the statistical performance of our method on simulated images. Applying our method to an X-ray image of the quasar 0730+257, we find significant evidence against the null model of a single point source and uniform background, lending support to the claim of an X-ray jet.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2006

A Framework for Performing Multiscale Stochastic Progressive Failure Analysis of Composite Structures

A framework is presented that enables coupled multiscale analysis of composite structures. The recently developed, free, Finite Element Analysis - Micromechanics Analysis Code (FEAMAC) software couples the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) with ABAQUS to perform micromechanics based FEA such that the nonlinear composite material response at each integration point is modeled at each increment by MAC/GMC. As a result, the stochastic nature of fiber breakage in composites can be simulated through incorporation of an appropriate damage and failure model that operates within MAC/GMC on the level of the fiber. Results are presented for the progressive failure analysis of a titanium matrix composite tensile specimen that illustrate the power and utility of the framework and address the techniques needed to model the statistical nature of the problem properly. In particular, it is shown that incorporating fiber strength randomness on multiple scales improves the quality of the simulation by enabling failure at locations other than those associated with structural level stress risers.

Bednarcyk, Brett A.↗
NASA NTRS2010

Multi-Scale Modeling of Global of Magnetospheric Dynamics

To understand the role of magnetic reconnection in global evolution of magnetosphere and to place spacecraft observations into global context it is essential to perform global simulations with physically motivated model of dissipation that is capable to reproduce reconnection rates predicted by kinetic models. In our efforts to bridge the gap between small scale kinetic modeling and global simulations we introduced an approach that allows to quantify the interaction between large-scale global magnetospheric dynamics and microphysical processes in diffusion regions near reconnection sites. We utilized the high resolution global MHD code BATSRUS and incorporate primary mechanism controlling the dissipation in the vicinity of reconnection sites in terms of kinetic corrections to induction and energy equations. One of the key elements of the multiscale modeling of magnetic reconnection is identification of reconnection sites and boundaries of surrounding diffusion regions where non-MHD corrections are required. Reconnection site search in the equatorial plane implemented in our previous studies is extended to cusp and magnetopause reconnection, as well as for magnetotail reconnection in realistic asymmetric configurations. The role of feedback between the non-ideal effects in diffusion regions and global magnetosphere structure and dynamics will be discussed.

Kuznetsova, M. M.↗
NASA NTRS2007

A Framework for Performing Multiscale Stochastic Progressive Failure Analysis of Composite Structures

A framework is presented that enables coupled multiscale analysis of composite structures. The recently developed, free, Finite Element Analysis-Micromechanics Analysis Code (FEAMAC) software couples the Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) with ABAQUS to perform micromechanics based FEA such that the nonlinear composite material response at each integration point is modeled at each increment by MAC/GMC. As a result, the stochastic nature of fiber breakage in composites can be simulated through incorporation of an appropriate damage and failure model that operates within MAC/GMC on the level of the fiber. Results are presented for the progressive failure analysis of a titanium matrix composite tensile specimen that illustrate the power and utility of the framework and address the techniques needed to model the statistical nature of the problem properly. In particular, it is shown that incorporating fiber strength randomness on multiple scales improves the quality of the simulation by enabling failure at locations other than those associated with structural level stress risers.

Bednarcyk, Brett A.↗
NASA NTRS2006

Multiscale Analysis of Delamination of Carbon Fiber-Epoxy Laminates with Carbon Nanotubes

A multi-scale analysis is presented to parametrically describe the Mode I delamination of a carbon fiber/epoxy laminate. In the midplane of the laminate, carbon nanotubes are included for the purposes of selectively enhancing the fracture toughness of the laminate. To analyze carbon fiber epoxy carbon nanotube laminate, the multi-scale methodology presented here links a series of parameterizations taken at various length scales ranging from the atomistic through the micromechanical to the structural level. At the atomistic scale molecular dynamics simulations are performed in conjunction with an equivalent continuum approach to develop constitutive properties for representative volume elements of the molecular structure of components of the laminate. The molecular-level constitutive results are then used in the Mori-Tanaka micromechanics to develop bulk properties for the epoxy-carbon nanotube matrix system. In order to demonstrate a possible application of this multi-scale methodology, a double cantilever beam specimen is modeled. An existing analysis is employed which uses discrete springs to model the fiber bridging affect during delamination propagation. In the absence of empirical data or a damage mechanics model describing the effect of CNTs on fracture toughness, several tractions laws are postulated, linking CNT volume fraction to fiber bridging in a DCB specimen. Results from this demonstration are presented in terms of DCB specimen load-displacement responses.

Riddick, Jaret C.↗
DOE OSTI2015

Atomistic to continuum modeling of solidification microstructures

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Effective Pore-Scale Dispersion Upscaling with the Correlated Continuous Time Random Walk Approach

We propose a general framework for upscaling dispersion in porous media. A key challenge of the upscaling procedure is to relate the temporal evolution of spreading to the small scale velocity field properties. The representation of the Lagrangian velocity transition process as a Markovian process in space provides a simple way to quantify complex correlation properties, i.e. non-Gaussian velocity distributions. The resulting effective transport model is a correlated CTRW. We use this framework to upscale pore scale dispersion for a periodic pore geometry. The correlated CTRW model is defined by the transit time distribution across one pore and the transition probability density quantifying the correlation between successive transit times. The latter is of central importance since it accounts for incomplete mixing at the pore throats. The predictions of the correlated CTRW model are in good agreement with the pore scale simulations over the pre-asymptotic and asymptotic regimes. We investigate the representation of this effective dispersion model in phase space (position, velocity) in a form similar to a Boltzmann transport equation.

multiscale modeling, dimension reduction, transpor↗
DOE OSTI2018

Spacecraft Observations of Oblique Electron Beams Breaking the Frozen-In Law During Asymmetric Reconnection

Fully kinetic simulations of asymmetric magnetic reconnection reveal the presence of magnetic-field-aligned beams of electrons flowing toward the topological magnetic x line. Within the ~ 6d e electron-diffusion region, the beams become oblique to the local magnetic field, providing a unique signature of the electron-diffusion region where the electron frozen-in law is broken. These numerical predictions are confirmed by in situ Magnetospheric Multiscale spacecraft observations during asymmetric reconnection at Earth’s dayside magnetopause.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

On a fully-implicit VMS-stabilized FE formulation for low Mach number compressible resistive MHD with application to MCF

This study presents the development and evaluation of a fully-implicit variational multiscale (VMS) stabilized unstructured finite element (FE) formulation for compressible magnetohydrodynamics (MHD) model, at low Mach number regime. The model describes the dynamics of a compressible conducting fluid in the low Mach number limit in the presence of electromagnetic fields and can be used to study aspects of astrophysical phenomena, important science and technology applications, and basic plasma physics phenomena. The specific applications that motivate this study are macroscopic simulations of the longer time-scale stability and disruptions of magnetic confinement fusion (MCF) devices, specifically the ITER tokamak. The discussion considers the development of the VMS FE representation, the structure of the stabilizing terms that deal with significant convective flows, the stabilization of the nearly incompressible response of the fluid flow, and the stabilization of the constraint that enforces the solenoidal involution on the magnetic field. The nonlinear discretized system is solved with scalable preconditioned Newton–Krylov iterative methods, which employs a multiphysics block preconditioning method based on approximate block factorizations and Schur complements. The study presents an evaluation of the VMS method on a 2D cartesian tearing mode instability, and illustrates the scalability of the solvers on MCF relevant problems. A set of results are also presented for longer time-scale stability and disruptions for the ITER tokamak. These include a vertical displacement event (VDE), and a (1,1) internal kink mode. Here, the formulation is demonstrated to be scalable and also reasonably robust with respect to the Lundquist number scaling.

42 ENGINEERING↗