SEARCH · Engineering Papers

Results for “continuum modeling”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,009 records · Page 56

All sources NASA NTRS DOE OSTI

NASA NTRS1997

Computational Modeling as a Design Tool in Microelectronics Manufacturing

Plans to introduce pilot lines or fabs for 300 mm processing are in progress. The IC technology is simultaneously moving towards 0.25/0.18 micron. The convergence of these two trends places unprecedented stringent demands on processes and equipments. More than ever, computational modeling is called upon to play a complementary role in equipment and process design. The pace in hardware/process development needs a matching pace in software development: an aggressive move towards developing "virtual reactors" is desirable and essential to reduce design cycle and costs. This goal has three elements: reactor scale model, feature level model, and database of physical/chemical properties. With these elements coupled, the complete model should function as a design aid in a CAD environment. This talk would aim at the description of various elements. At the reactor level, continuum, DSMC(or particle) and hybrid models will be discussed and compared using examples of plasma and thermal process simulations. In microtopography evolution, approaches such as level set methods compete with conventional geometric models. Regardless of the approach, the reliance on empricism is to be eliminated through coupling to reactor model and computational surface science. This coupling poses challenging issues of orders of magnitude variation in length and time scales. Finally, database development has fallen behind; current situation is rapidly aggravated by the ever newer chemistries emerging to meet process metrics. The virtual reactor would be a useless concept without an accompanying reliable database that consists of: thermal reaction pathways and rate constants, electron-molecule cross sections, thermochemical properties, transport properties, and finally, surface data on the interaction of radicals, atoms and ions with various surfaces. Large scale computational chemistry efforts are critical as experiments alone cannot meet database needs due to the difficulties associated with such controlled experiments and costs.

Meyyappan, Meyya↗

NASA NTRS2017

Interaction of Delaminations and Matrix Cracks in a CFRP Plate, Part II: Simulation Using an Enriched Shell Finite Element Model

Numerical simulations are presented of a recently developed test which creates multiple delaminations in a CFRP laminate specimen that grow and interact via transverse matrix cracks. A novel shell element enriched with the Floating Node Method, and a damage algorithm based on the Virtual Crack Closure Technique, were used to successfully simulate the tests. Additionally, a 3D high mesh fidelity model based on cohesive zones and continuum damage mechanics was used to simulate the tests and act as a representative of other similar state-of-the-art high mesh fidelity modeling techniques to compare to the enriched shell element. The enriched shell and high mesh fidelity models had similar levels of accuracy and generally matched the experimental data. With runtimes of 36 minutes for the shell model and 55 hours for the high mesh fidelity model, the shell model is 92 times faster than the high- fidelity simulation.

Mark W McElroy↗

DOE OSTI2023

Riverine organic matter functional diversity increases with catchment size

A large amount of dissolved organic matter (DOM) is transported to the ocean from terrestrial inputs each year (~0.95 Pg C per year) and undergoes a series of abiotic and biotic reactions, causing a significant release of CO 2 . Combined, these reactions result in variable DOM characteristics (e.g., nominal oxidation state of carbon, double-bond equivalents, chemodiversity) which have demonstrated impacts on biogeochemistry and ecosystem function. Despite this importance, however, comparatively few studies focus on the drivers for DOM chemodiversity along a riverine continuum. Here, we characterized DOM within samples collected from a stream network in the Yakima River Basin using ultrahigh-resolution mass spectrometry (i.e., FTICR-MS). To link DOM chemistry to potential function, we identified putative biochemical transformations within each sample. We also used various molecular characteristics (e.g., thermodynamic favorability, degradability) to calculate a series of functional diversity metrics. We observed that the diversity of biochemical transformations increased with increasing upstream catchment area and landcover. This increase was also connected to expanding functional diversity of the molecular formula. This pattern suggests that as molecular formulas become more diverse in thermodynamics or degradability, there is increased opportunity for biochemical transformations, potentially creating a self-reinforcing cycle where transformations in turn increase diversity and diversity increase transformations. We also observed that these patterns are, in part, connected to landcover whereby the occurrence of many landcover types (e.g., agriculture, urban, forest, shrub) could expand DOM functional diversity. For example, we observed that a novel functional diversity metric measuring similarity to common freshwater molecular formulas (i.e., carboxyl-rich alicyclic molecules) was significantly related to urban coverage. These results show that DOM diversity does not decrease along stream networks, as predicted by a common conceptual model known as the River Continuum Concept, but rather are influenced by the thermodynamic and degradation potential of molecular formula within the DOM, as well as landcover patterns.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Plant-microbe interactions: from genes to ecosystems using Populus as a model system

Plant-microbe symbioses span a continuum from pathogenic to mutualistic with functional consequences for both organisms in the symbiosis. In order to increase sustainable food and fuel production in the future, it is imperative that we harness these symbioses. The tree genus Populus is an excellent model system for studies examining plant-microbe interactions due to the wealth of genomic information available and the molecular tools that have been developed to manipulate Populus-microbe symbioses. In this review, we highlight how Populus can serve as a model system to explore plant-microbe interactions. Specifically, highlighting research linking Populus-microbe interactions from the gene to the ecosystem level. We explore why Populus is an excellent model for perennial plant systems, the molecular underpinnings of Populus-microbe interactions, how host genetics influence microbial community composition, and how microbial communities vary at fine spatial scales and between Populus species. Further, we explore how the patterns of the microbiome may affect ecosystem level functions in managed and natural ecosystems. Understanding and manipulating these interactions in Populus has the potential to improve plant health and impact ecosystem sustainability and processes as Populus trees function as foundational species in many natural ecosystems and are also deployed in managed ecosystems for various agroforestry applications.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2012

Computational Implementation of a Thermodynamically Based Work Potential Model For Progressive Microdamage and Transverse Cracking in Fiber-Reinforced Laminates

A continuum-level, dual internal state variable, thermodynamically based, work potential model, Schapery Theory, is used capture the effects of two matrix damage mechanisms in a fiber-reinforced laminated composite: microdamage and transverse cracking. Matrix microdamage accrues primarily in the form of shear microcracks between the fibers of the composite. Whereas, larger transverse matrix cracks typically span the thickness of a lamina and run parallel to the fibers. Schapery Theory uses the energy potential required to advance structural changes, associated with the damage mechanisms, to govern damage growth through a set of internal state variables. These state variables are used to quantify the stiffness degradation resulting from damage growth. The transverse and shear stiffness of the lamina are related to the internal state variables through a set of measurable damage functions. Additionally, the damage variables for a given strain state can be calculated from a set of evolution equations. These evolution equations and damage functions are implemented into the finite element method and used to govern the constitutive response of the material points in the model. Additionally, an axial failure criterion is included in the model. The response of a center-notched, buffer strip-stiffened panel subjected to uniaxial tension is investigated and results are compared to experiment.

Pineda, Evan J.↗

DOE OSTI2022

Landmark-Warped Emulators for Models with Misaligned Functional Response

Many computer models output functional data, and in some cases, these functional data have similar, but misaligned, shape characteristics. In this paper, we introduce a general approach for building emulators for computer models that output misaligned functional data when key values in the functional response (landmarks) can be easily identified. This approach has two main parts: modeling the aligned (using the landmarks) functional data, and modeling the functions that map the misaligned data to the aligned space (warping functions). As the warping functions are required to be monotonic, we give special attention to modeling monotonic functional response data. We discuss how our approach can be easily applied for a variety of typical emulators, such as Gaussian processes, Bayesian multivariate adaptive regression splines, and Bayesian additive regression trees, and how sensitivity analysis can be performed. We demonstrate our approach by building emulators for two applications: (1) a high-energy-density physics computer model used to simulate inertial confinement fusion ignition experiments, where model outputs are highly misaligned, and (2) a multiphysics continuum hydrocode used to simulate high-velocity impact experiments, where model outputs are only slightly misaligned. In case (1) traditional methods cannot be applied, while in (2) they can be applied, but the proposed method performs significantly better.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

An out-of-distribution-aware autoencoder model for reduced chemical kinetics

While detailed chemical kinetic models have been successful in representing rates of chemical reactions in continuum scale computational fluid dynamics (CFD) simulations, applying the models in simulations for engineering device conditions is computationally prohibitive. To reduce the cost, data-driven methods, e.g., autoencoders, have been used to construct reduced chemical kinetic models for CFD simulations. Despite their success, data-driven methods rely heavily on training data sets and can be unreliable when used in out-of-distribution (OOD) regions (i.e., when extrapolating outside of the training set). In this paper, we present an enhanced autoencoder model for combustion chemical kinetics with uncertainty quantification to enable the detection of model usage in OOD regions, and thereby creating an OOD-aware autoencoder model that contributes to more robust CFD simulations of reacting flows.Here, we first demonstrate the effectiveness of the method in OOD detection in two well-known datasets, MNIST and Fashion-MNIST, in comparison with the deep ensemble method, and then present the OOD-aware autoencoder for reduced chemistry model in syngas combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1984

Brackett-alpha line profiles of young stellar objects

Profiles of the Br-alpha line of H I at a velocity resolution of 45 km/s are presented for the compact imbedded infrared objects BN, S106/IRS 3, GLS 490, GL 961, GL 989, Mon. R2/IRS 2, and for the visible objects LkH-alpha 101, T Tau, and R Mon. A proportionality obtained between Br-alpha luminosity and bolometric luminosity is shown to extend over three orders of magnitude, supporting the idea that the physical conditions and gas motions in the circumstellar envelopes of stellar objects are closely related over a wide range of luminosities. The Br-alpha line strengths are compared to radio continuum flux densities in the context of stellar wind models. Momentum deposition rates deduced from Br-alpha or radio continuum fluxes are consistent with those available in the radiation fields, which appear capable of driving the ionized gas outflows in the vicinity of the core sources. The results of a comparison of the H-alpha and Br-alpha profiles for T Tau are discussed.

Persson, S. E.↗

NASA NTRS1984

Photometric Studies of Heat Flow at the Photosphere

Continuum photometry is carried out and the results of comparing these observations with models of photospheric heat flow are described. The main results are: (1) a possible detection of weak bright rings around some spot penumbrae; (2) no evidence is found for large scale photospheric brightness inhomogeneities exceeding 2-3 K which places tighter constraints on models of global scale convection; (3) supergranular scale continuum structures observed across the photosphere appear mainly due to random clumping of granules; (4) the one case observed of a sunspot emergence shows no thermal shadow exceeding 1.5 K rms one day prior to umbra appearance; (5) network and faculae are found to show a small excess brightness even at mu = 1, so detection of faculae at mu = 1 by differential photometry indicates a gentler temperature gradient near tau = 1 in the facular (relative to cell) atmosphere; (6) the limb darkening study shows no significant global variations to within 0.1% rms.

Foukal, P.↗

DOE OSTI2026

KRAS4a and KRAS4b show distinct lipid-dependent regulation of RAS-RAF membrane dynamics

KRAS4a and KRAS4b are important regulators of signaling, and their interactions with the plasma membrane are dynamic and influenced by lipid composition. KRAS 4a and 4b have nearly identical globular domains but differ in their membrane-associated hyper variable region (HVR). The functional distinctions between these isoforms remain unclear, particularly with regards to their dependence on specific lipids and the membrane environment. Previous work showed that the membrane orientation of KRAS4b affects its ability to bind to RAF kinase RBDCRD and that the KRAS–RBDCRD complex adopts different poses on the membrane as well as influences the size and composition of the lipid environment. To model differences between KRAS 4a and 4b protein–lipid interactions, we extended the Multiscale Machine-Learned Modeling Infrastructure (MuMMI) to incorporate continuum simulations in the grand canonical ensemble, enabling sampling across macroscopic, coarse-grained, and all-atom resolutions. Using this framework, we systematically altered PIP2 concentrations, KRAS 4a versus 4b, and RAF RBDCRD complexation to assess impacts on membrane–protein interactions and dynamics. Our results reveal that reducing PIP2 shifts and broadens the membrane orientational preference of both KRAS 4b and 4a, with stronger effects on 4b HVR localization versus 4a. We demonstrate that with depletion of the strong negatively charged PIP2 lipid, the less charged phosphatidylserine replaces PIP2. Our findings highlight similarities and distinctions in the dynamics and lipid dependency of KRAS isoforms and suggest that ordering of the local lipid composition by HVRs is a shared property and key modulator of RAS-mediated signaling at the plasma membrane.

Biological and medical sciences↗

NASA NTRS1982

Post-instability in continuous systems. I - Failure of differentiability of solutions in continuum mechanics

It is pointed out that mathematical models of continua are based on certain assumptions regarding functions which must be at least piece-wise differentiable. The assumption about smoothness of the functions makes it possible to use the mathematical technique of differentiable equations. However, this artificial mathematical limitation follows neither from the principles of mechanics nor from the definition of a continuum. The price paid for such a mathematical convenience is instability (in the class of smooth functions) of the solutions to the corresponding governing equations in some regions of the parameters. A new mathematical technique should, therefore, be developed to describe the solutions which are not necessarily differentiable. The present investigation is concerned with the criteria of applicability of the classical models of continua from the view point of stability of the corresponding solutions, postinstability models derived by reformulation of the original models, and postinstability models in enlarged classes of functions.

Zak, M.↗

DOE OSTI2021

Estimation of micro-Hall-Petch coefficients for prismatic slip system in Mg-4Al as a function of grain boundary parameters

Grain size strengthening, referred to as the Hall-Petch effect, is a common strategy to improve the yield strength of magnesium (Mg) alloys. Several experimental studies have reported that the Hall-Petch slope strongly depends on the texture of the alloy. This effect arises from altering grain boundaries (GBs) resistance to different slip systems to transfer across adjacent grains. The grain boundary barrier strength of certain grain boundaries to basal slip, referred to as basal micro-Hall-Petch, was investigated in the previous work. Here in this study, the micro-Hall-Petch coefficient values for the prismatic slip $(k^{prismatic}_{μ})$ in Mg-4Al and their correlation with the grain boundary parameters were investigated. An experimental method was developed to initiate the prismatic slip band at low-stress levels. High-resolution electron backscatter diffraction (HR-EBSD) was used to measure the residual stress tensor, from which the resolved shear stress ahead of blocked prismatic slip bands was computed for seven different grain boundaries. $(k^{prismatic}_{μ})$ values for each individual GB were calculated by coupling the stress profile information with a continuum dislocation pile-up model. The $(k^{prismatic}_{μ})$ values vary from 0.138 MPa.m 1/2 to 0.685 MPa. m 1/2 which are almost three times larger than the calculated values for the basal micro-Hall-Petch. The $(k^{prismatic}_{μ})$ values were correlated with the GB parameters, and a functional relationship depending on the two most effective angles, the angle between the traces of the slip planes on the GB plane ($\phi$) and the angle between incoming and outgoing slip directions (κ), was proposed to estimate the Hall-Petch barrier for prismatic slip system. The work provides coefficients that can be supplied as input to crystal plasticity models to couple the effect of texture and grain size effectively.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Physics-informed neural networks for solving forward and inverse flow problems via the Boltzmann-BGK formulation

We report the Boltzmann equation with the Bhatnagar-Gross-Krook collision model (Boltzmann-BGK equation) has been employed to describe multiscale flows, i.e., from the hydrodynamic limit to free molecular flow. In this study we employ physics-informed neural networks (PINNs) to solve forward and inverse problems via the Boltzmann-BGK formulation (PINN-BGK), enabling PINNs to model flows in both the continuum and rarefied regimes. In particular, the PINN-BGK is composed of three sub-networks, i.e., the first for approximating the equilibrium distribution function, the second for approximating the non-equilibrium distribution function, and the third one for encoding the Boltzmann-BGK equation as well as the corresponding boundary/initial conditions. By minimizing the residuals of the governing equations and the mismatch between the predicted and provided boundary/initial conditions, we can approximate the Boltzmann-BGK equation for both continuous and rarefied flows. For forward problems, the PINN-BGK is utilized to solve various benchmark flows given boundary/initial conditions, e.g. Kovasznay flow, Taylor-Green flow, cavity flow, and micro Couette flow for Knudsen number up to 5. For inverse problems, we focus on rarefied flows in which accurate boundary conditions are difficult to obtain. We employ the PINN-BGK to infer the flow field in the entire computational domain given a limited number of interior scattered measurements on the velocity without using the (unknown) boundary conditions. Results for the two-dimensional micro Couette and micro cavity flows with Knudsen numbers ranging from 0.1 to 10 indicate that the PINN-BGK can infer the velocity field in the entire domain with good accuracy. Finally, we also present some results on using transfer learning to accelerate the training process. Specifically, we can obtain a three-fold speedup comparted to the standard training process (e.g., Adam plus L-BFG-B) for the two-dimensional flow problems considered in our work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Fracture Dynamics in Silicon Anode Solid-State Batteries

Solid-state batteries (SSBs) with silicon anodes could enable improved safety and energy density compared to lithium-ion batteries. However, degradation arising from the massive volumetric changes of silicon anodes during cycling is not well understood in solid-state systems. Here, we use operando X-ray computed microtomography to reveal micro- to macro-scale chemo-mechanical degradation processes of silicon anodes in SSBs. Mud-type channel cracks driven by biaxial tensile stress form across the electrode during delithiation. We also find detrimental cracks at the silicon/ solid electrolyte interface that form due to local reaction competition between neighboring domains of different sizes. Continuum phase-field damage modeling quantifies stress-driven channel cracking and shows that the lithiated silicon stress state is critical for determining the extent of interfacial fracture. This work reveals the mechanisms that govern SSBs compared to conventional lithium-ion batteries and provides guidelines for engineering chemomechanically resilient electrodes for high-energy batteries.

25 ENERGY STORAGE↗

DOE OSTI2024

Influence of the Dielectric Constant on the Ionic Current Rectification of Bipolar Nanopores

In this paper, we investigate how the dielectric constant, ϵ, of an electrolyte solvent influences the current rectification characteristics of bipolar nanopores. It is well recognized that bipolar nanopores with two oppositely charged regions rectify current when exposed to an alternating electric potential difference. Here, we consider dilute electrolytes with NaCl only and with a mixture of NaCl and charged nanoparticles. These systems are studied using two levels of description, all-atom explicit water molecular dynamics (MD) simulations and coarse-grained implicit solvent MD simulations. The charge density and electric potential profiles and current-voltage relationship predicted by the implicit solvent simulations with ϵ = 11.3 show good agreement with the predictions from the explicit water simulations. Under nonequilibrium conditions, the predictions of the implicit solvent simulations with a dielectric constant closer to the one of bulk water are significantly different from the predictions obtained with the explicit water model. Further, these findings are closely aligned with experimental data on the dielectric constant of water when confined to nanometric spaces, which suggests that ϵ decreases significantly compared to its value in the bulk. Moreover, the largest electric current rectification is observed in systems containing nanoparticles when ϵ = 78.8. Using enhanced sampling, we have shown that this larger rectification arises from the presence of a significantly deeper minimum in the free energy of the system with a larger ϵ, and when a negative voltage bias is applied. Since implicit solvent models and mean-field continuum theories are often used to design Janus membranes based on bipolar nanopores, this work highlights the importance of properly accounting for the effects of confinement on the dielectric constant of the electrolyte solvent. The results presented here indicate that the dielectric constant in implicit solvent simulations may be used as an adjustable parameter to approximately account for the effects of nanometric confinement on aqueous electrolyte solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Effect of Nucleation Heterogeneity on Mineral Precipitation in Confined Environments

Abstract The formation of new mineral phases in confined environments, especially in porous media, is crucial for various geological processes like mineralization and diagenesis. The nucleation and precipitation of minerals are initiated at the microscale through fluid‐rock interaction, where dissolution of primary phases leads to supersaturated conditions and nucleation and growth of secondary ones. Previous research has focused primarily on either precipitation or nucleation, without fully exploring their combined impact. Our study introduces a computational framework that integrates classical nucleation theory with the micro‐continuum method. We validated our model by comparing with experiments, and discovered that different surface nucleation rate changes the mode of precipitation from a preferential to uniform precipitate textures. Furthermore, our study uncovered that the conventional deterministic precipitation method tends to underestimate the permeability of the porous matrix. In contrast, the new framework significantly improves model accuracy by incorporating preferential precipitation and heterogeneous nucleation.

58 GEOSCIENCES↗

DOE OSTI2026

The Role of Normal Stress and Shear Stress Heterogeneity in the Inferred Depth‐Independence of Stress Drop

Earthquake stress drops are inferred to be independent of source depth, contradicting linear scaling predictions for earthquakes as frictional stick‐slip instabilities that assume increasing fault normal stress due to overburden. Here, we examine the scaling between averaged stress drops and increasing normal stress for simulated earthquake sequences in continuum rate‐and‐state fault models. The models produce a weaker dependence of stress drop on normal stress than the linearity of simple friction, which can be well‐fit by a sublinear power‐law. This result is more prominent when the fault dimension is much larger than nucleation scales. In such cases, the averaged behavior of ruptures is dominated by rupture propagation conditions, reflecting more heterogeneous shear stress conditions. As natural faults can be considerably larger than the smallest earthquakes they host, such a weaker scaling between averaged rupture conditions and normal stress may partially explain the lack of an inferred depth‐dependence of earthquake stress drops.

earthquake source↗

DOE OSTI2021

Multi-energy reconstructions, central electron temperature measurements, and early detection of the birth and growth of runaway electrons using a versatile soft x-ray pinhole camera at MST

A multi-energy soft x-ray pinhole camera has been designed, built, and deployed at the Madison Symmetric Torus to aid the study of particle and thermal transport, as well as MHD stability physics. This novel imaging diagnostic technique employs a pixelated x-ray detector in which the lower energy threshold for photon detection can be adjusted independently on each pixel. The detector of choice is a PILATUS3 100 K with a 450 μm thick silicon sensor and nearly 100 000 pixels sensitive to photon energies between 1.6 and 30 keV. An ensemble of cubic spline smoothing functions has been applied to the line-integrated data for each time-frame and energy-range, obtaining a reduced standard-deviation when compared to that dominated by photon-noise. The multi-energy local emissivity profiles are obtained from a 1D matrix-based Abel-inversion procedure. Central values of Te can be obtained by modeling the slope of the continuum radiation from ratios of the inverted radial emissivity profiles over multiple energy ranges with no a priori assumptions of plasma profiles, magnetic field reconstruction constraints, high-density limitations, or need of shot-to-shot reproducibility. In tokamak plasmas, a novel application has recently been tested for early detection, 1D imaging, and study of the birth, exponential growth, and saturation of runaway electrons at energies comparable to 100 × Te,0; thus, early results are also presented.

Delgado-Aparicio, L. F. (ORCID:0000000167394380)↗