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NASA NTRS1996

Probabilistic Simulation of Progressive Fracture in Bolted-Joint Composite Laminates

This report describes computational methods to probabilistically simulate fracture in bolted composite structures. An innovative approach that is independent of stress intensity factors and fracture toughness was used to simulate progressive fracture. The effect of design variable uncertainties on structural damage was also quantified. A fast probability integrator assessed the scatter in the composite structure response before and after damage. Then the sensitivity of the response to design variables was computed. General-purpose methods, which are applicable to bolted joints in all types of structures and in all fracture processes-from damage initiation to unstable propagation and global structure collapse-were used. These methods were demonstrated for a bolted joint of a polymer matrix composite panel under edge loads. The effects of the fabrication process were included in the simulation of damage in the bolted panel. Results showed that the most effective way to reduce end displacement at fracture is to control both the load and the ply thickness. The cumulative probability for longitudinal stress in all plies was most sensitive to the load; in the 0 deg. plies it was very sensitive to ply thickness. The cumulative probability for transverse stress was most sensitive to the matrix coefficient of thermal expansion. In addition, fiber volume ratio and fiber transverse modulus both contributed significantly to the cumulative probability for the transverse stresses in all the plies.

Minnetyan, L.↗

NASA NTRS2020

A Multi-scaled Analysis of Forest Structure using Individual-Based Modeling in a Costa Rican Rainforest

Consideration of scale is essential when examining structural relationships in forests. In this study, we present a parameterization of the FORMIND individual-based forest model for old growth Atlantic lowland rainforest in La Selva, Costa Rica. Results show that the simulated forest reproduces the structural complexity of Costa Rican rainforest within 2.3% of aboveground biomass values, based on comparisons with CARBONO inventory plot data. The Costa Rica FORMIND simulation was then used to investigate the relationship between canopy height and aboveground biomass (AGB), leaf area index (LAI) and gross primary productivity (GPP) at different spatial scales (20 × 20 m, 60 × 60 m, 100mx100m). The relationship between aboveground biomass and height is of particular importance toward the calibration of various remote sensing products including lidar and radar, whereas the LAI and GPP relationships are understudied in this context. We found that the relationship between all three variables and height varies considerably: the relationship is stronger at finer scales and weaker at coarser resolution. However, in all three comparisons, RMSE also decreased as scales coarsened, with the largest difference shown between 100 m and 10 m resolutions in relating AGB to Lorey's height (R^2 decreased by 0.3; RMSE decreased by 114.5 Mg/ha). This suggests that a trade-off between accuracy and precision exists, and further highlights the importance of spatial scale in determining the relatability of forest structure variables.

A.H.Armstrong↗

DOE OSTI2021

X-ray absorption spectroscopy of trivalent Eu, Gd, Tb, and Dy chlorides and oxychlorides

Growing interest in next generation molten salt nuclear reactors necessitates a fundamental understanding of the chemical and physico-chemical properties of fission products, including elements of the lanthanide series. In this study, we probed coordination environment of Eu, Gd, Tb, and Dy in their chloride salts with both laboratory and synchrotron scale X-ray absorption spectroscopy (XAS). Here the aerobic melting was carried out with LnCl 3 ·nH 2 O, where Ln is Eu, Gd, Tb, and Dy, and yielded predominant formation of oxychlorides (LnOCl), that was confirmed by extended X-ray absorption fine structure (EXAFS) analysis and X-ray diffraction (XRD). Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations were performed to obtain ground state structures, lattice parameters, and to simulate L 3 -edge XANES (X-ray absorption near edge structure) spectra of the LnCl 3 ·nH 2 O and LnOCl. A blue shift, initially predicted by our calculations, was also observed for the experimental Ln L 3 -edge XANES spectra of the hydrated trichlorides vs oxychlorides, highlighting the power of combining the predictive ability of theory with experiment to elucidate the properties of the compounds of interest. The blue shift is indicative of structural stabilization of LnCl 3 ·nH 2 O due to higher symmetry compared with LnOCl. To the best of knowledge, this is a first study providing the framework for fundamental insights into the structure of Ln trichlorides and oxychlorides in support of future characterization of lanthanides in the molten salt environment.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Dynamic Observation of Dendritic Quasicrystal Growth upon Laser-Induced Solid-State Transformation

In this paper, we report the laser-induced solid-state transformation between a periodic “approximant” and quasicrystal in the Al-Cr system during rapid quenching. Dynamic transmission electron microscopy allows us to capture in situ the dendritic growth of the metastable quasicrystals. The formation of dendrites during solid-state transformation is a rare phenomenon, which we attribute to the structural similarity between the two intermetallics. Through ab initio molecular dynamics simulations, we identify the dominant structural motif to be a 13-atom icosahedral cluster transcending the phases of matter.

36 MATERIALS SCIENCE↗

NASA NTRS1997

Efficient Evaluation and Optimization of Structural Reliability

Use of approximations for calculating the structural failure probability under uncertainties is a necessary aspect. But efficient use of suitable approximations at different stages of reliability prediction and design makes this valuable tool practical for many large scale structures. This research addresses the modern approximation concepts and their utility in structural reliability estimation. Emphasis is placed on building higher order approximations using intervening variables to closely represent the nonlinear limit state functions. Several test problems with highly nonlinear performance functions are used to demonstrate the accuracy of the proposed method. Many of the structural problems are modeled and simulated using the finite element methods (FEM) for obtaining a detailed structural response. FEM is a computationally intensive numerical procedure with a large number of degrees of freedom. With an increase in the complexity of the structural model and the multidisciplinary nature of analyses, the number of limit states and their computation increases very significantly. The requirement of frequent repetitive analysis of the structure hinders the utility of any tool and discourages that approach from being used. One particular tool which faces this difficulty is the computation of the structural reliability under parametric uncertainties.

Grandhi, Ramana V.↗

NASA NTRS2018

An Engineering Approach to Analyze Damage Initiation Modes in Tapered Composite Structures

In this work an engineering approach is demonstrated for analyzing damage initiation modes in tapered composite structures. The analysis methodology includes simulation of the non-linear static response of tapered composite structures under static tension loads to predict the location of interfacial delamination initiation. Furthermore, the developed methodology provides a strength-based criterion to assess whether damage initiation will occur in the inter-laminar delamination or intra-laminar matrix cracking mode. Based on the results of the analysis, a tapered composite structure is fabricated and tested under displacement-controlled quasi-static tension loading. The damage initiation location captured experimentally is compared with the analysis towards achieving preliminary qualitative validation. The linear stiffness of the tapered composite structure is predicted within 15% of the experimental average thereby achieving preliminary quantitative validation.

Rao, Prabhakar M.↗

NASA NTRSDate not supplied

An Engineering Approach to Analyze Damage Initiation Modes in Tapered Composite Structures

Prabhakar M Rao↗

DOE OSTI2022

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study

The altered glasses produced during aqueous dissolution of silicate and borosilicate glasses are among the most complex structures to understand at the atomic level due to their amorphous nature, random porosity and various levels of hydration. In this study, we gained insights of the complex atomic structures of altered aluminoborosilicate glasses by combining a range of experimental and computational approaches. The altered glasses were prepared by dissolution of three glasses with varying level of alumina in acid for 7 days. A comprehensive set of experimental [elemental analysis, high-energy X-ray diffraction, 29 Si and 27 Al solid-state nuclear magnetic resonance (NMR), and O 1s X-ray photoelectron spectroscopy (XPS)] and modeling (molecular dynamics (MD) simulations using non-reactive and reactive force fields) were used to study the atomic structures of these altered glasses. Elemental analysis showed that most of the B in the pristine glasses was leached into the solution and was not contained in the altered glass. The 29 Si and 27 Al solid-state NMR spectra revealed that the altered glasses have more polymerized silicate network as compared to those in the pristine glasses due to the reformation of linkages among Si and Al oxygen polyhedral in the altered glasses. The bridging and non-bridging (or hydroxyl O) atoms in the altered glasses were also quantified from their O 1s XPS spectra. Atomic structure models of the altered glasses were constructed by using MD simulations using the reactive force field based on the compositional information obtained from experiments. Various pore structures were generated using the charge-scaling (CS) method by using different initial densities and CS temperatures; the best CS parameters of each alternated glass were then determined by comparing with the experimental structure factors obtained from high energy X-ray diffraction. Pore and the atomic structures and vibrational properties around these pore surfaces were analyzed. Furthermore, these results from this comprehensive study thus provides a realistic insight into the pore morphology, atomic structure, and vibrational properties of altered glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Structural water in amorphous carbonate minerals: ab initio molecular dynamics simulations of X-ray pair distribution experiments

Water is known to play a controlling role in directing mineralization pathways and stabilizing metastable amorphous intermediates in hydrous carbonate mineral MCO 3 ·nH 2 O systems, where M 2+ is a divalent metal cation. Despite this recognition, the nature of the controls on crystallization is poorly understood, largely owing to the difficulty in characterizing the dynamically disordered structures of amorphous intermediates at the atomic scale. Here, we present a series of atomistic models, derived from ab initio molecular dynamics simulation, across a range of experimentally relevant cations (M = Ca, Mg, Sr) and hydration levels (0 ≤ n ≤ 2). Theoretical simulations of the dependence of the X-ray pair distribution function on the hydration level n show good agreement with available experimental data and thus provide further evidence for a lack of significant nanoscale structure in amorphous carbonates. Upon dehydration, the metal coordination number does not change significantly, but the relative extent of water dissociation increases, indicating that a thermodynamic driving force exists for water dissociation to accompany dehydration. Mg strongly favors monodentate conformation of carbonate ligands and shows a marked preference to exchange monodentate carbonate O for water O upon hydration, whereas Ca and Sr exchange mono- and bidentate carbonate ligands with comparable frequency. Finally, water forms an extensive hydrogen bond network among both water and carbonate groups that exhibits frequent proton transfers for all three cations considered suggesting that proton mobility is likely predominantly due to water dissociation and proton transfer reactions rather than molecular water diffusion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation

Significance A major challenge in biology is characterizing the structural flexibility of intrinsically disordered proteins (IDPs). Ensemble-averaged experimental data do not provide the underlying protein structures. Here, we performed independently small-angle neutron and X-ray scattering experiments and unbiased molecular dynamics simulations to probe the solution structure of an IDP. We report that enhancing the sampling of the simulations can generate an ensemble of IDP structures in quantitative agreement with scattering and NMR, without the need for biasing the simulation or reweighting the results. The demonstration of established simulation technology that produces accurate physical models of flexible biosystems may pave the way to relating conformational flexibility to biological function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.↗

NASA NTRS1982

Structural Assembly Demonstration Experiment (SADE) experiment design

The Structural Assembly Demonstration Experiment concept is to erect a hybrid deployed/assembled structure as an early space experiment in large space structures technology. The basic objectives can be broken down into three generic areas: (1) by performing assembly tasks both in space and in neutral buoyancy simulation, a mathematical basis will be found for the validity conditions of neutral buoyancy, thus enhancing the utility of water as a medium for simulation of weightlessness; (2) a data base will be established describing the capabilities and limitations of EVA crewmembers, including effects of such things as hardware size and crew restraints; and (3) experience of the M.I.T. Space Systems Lab in neutral buoyancy simulation of large space structures assembly indicates that the assembly procedure may create the largest loads that a structure will experience during its lifetime. Data obtained from the experiment will help establish an accurate loading model to aid designers of future space structures.

Akin, D. L.↗

NASA NTRS1956

Effect of interaction on landing-gear behavior and dynamic loads in a flexible airplane structure

The effects of interaction between a landing gear and a flexible airplane structure on the behavior of the landing gear and the loads in the structure have been studied by treating the equations of motion of the airplane and the landing gear as a coupled system. The landing gear is considered to have nonlinear characteristics typical of conventional gears, namely, velocity-squared damping, polytropic air-compression springing, and exponential tire force-deflection characteristics. For the case where only two modes of the structure are considered, an equivalent three-mass system is derived for representing the airplane and landing-gear combination, which may be used to simulate the effects of structural flexibility in jig drop tests of landing gears. As examples to illustrate the effects of interaction, numerical calculations, based on the structural properties of two large airplanes having considerably different mass and flexibility characteristics, are presented.

Cook, Francis E↗

DOE OSTI2021

Monte carlo simulations and experiments of all-silica zeolite LTA assembly combining structure directing agents that match cage sizes

In this work, we investigated the influence of organic structure-directing agents (OSDAs) on the formation rates of all-silica zeolite LTA using both simulations and experiments, to shed light on the crystallization process. We compared syntheses using one OSDA with a diameter close to the size of the large cavity in LTA, and two OSDAs of diameters matching the sizes of both the small and large LTA cavities. Reaction-ensemble Monte Carlo (RxMC) simulations predict a speed up of LTA formation using two OSDAs matching the LTA pore sizes; this qualitative result is confirmed by experimental studies of crystallization kinetics, which find a speedup in all-silica LTA crystallization of a factor of 3. Analyses of simulated rings and their Si–O–Si angular energies during RxMC crystallizations show that all ring sizes in the faster crystallization exhibit lower angular energies, on average, than in the slower crystallization, explaining the origin of the speedup through packing effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Assessment of Grizzly Capabilities for Reactor Pressure Vessels and Reinforced Concrete Structures

Over the last several years, capabilities to simulate the progression and effects of degradation in critical structures in light water reactor (LWR) nuclear power plants have been under development in the Grizzly code. Age-related material degradation is important for a number of systems in LWRs, but the main focus for Grizzly development has been on reactor pressure vessels (RPVs) and concrete structures because of their central role and the difficulty of replacement of these structures if they are found to be degraded to an unacceptable degree. The capabilities for analyzing both RPVs and concrete structures in Grizzly have reached a point where the feature sets are sufficiently complete to perform credible analyses of those types of structures. Because of this, the emphasis has shifted from foundational development to assessing the accuracy of these modeling capabilities on representative problems of interest and on improving the physical basis of those models to improve their ability to predict the actual response of those structural systems. This report documents a first set of test cases that have been developed to assess the Grizzly code on real-world problems for these two types of structures. For RPVs, these test cases consist of a set of benchmark problems where Grizzly is compared to another code. For concrete structures, a set of models of experimental specimens designed to characterize the multidimensional swelling response of reinforced concrete members due to alkali-silica reaction (ASR) has been developed and compared with experimental results. Both the RPV and concrete test cases developed here are much more computationally intensive than the small regression tests that are used in the testing that Grizzly undergoes every time a proposed set of changes is made to ensure that those changes do not adversely affect previously established behavior. A system for regularly running these large problems to monitor the behavior of the code as it is developed has been instituted. While these test cases generally indicate good comparison with the benchmark results, they also indicate areas where further development is warranted.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2016

Composite Cure Process Modeling and Simulations using COMPRO(Registered Trademark) and Validation of Residual Strains using Fiber Optics Sensors

Composite cure process induced residual strains and warping deformations in composite components present significant challenges in the manufacturing of advanced composite structure. As a part of the Manufacturing Process and Simulation initiative of the NASA Advanced Composite Project (ACP), research is being conducted on the composite cure process by developing an understanding of the fundamental mechanisms by which the process induced factors influence the residual responses. In this regard, analytical studies have been conducted on the cure process modeling of composite structural parts with varied physical, thermal, and resin flow process characteristics. The cure process simulation results were analyzed to interpret the cure response predictions based on the underlying physics incorporated into the modeling tool. In the cure-kinetic analysis, the model predictions on the degree of cure, resin viscosity and modulus were interpreted with reference to the temperature distribution in the composite panel part and tool setup during autoclave or hot-press curing cycles. In the fiber-bed compaction simulation, the pore pressure and resin flow velocity in the porous media models, and the compaction strain responses under applied pressure were studied to interpret the fiber volume fraction distribution predictions. In the structural simulation, the effect of temperature on the resin and ply modulus, and thermal coefficient changes during curing on predicted mechanical strains and chemical cure shrinkage strains were studied to understand the residual strains and stress response predictions. In addition to computational analysis, experimental studies were conducted to measure strains during the curing of laminated panels by means of optical fiber Bragg grating sensors (FBGs) embedded in the resin impregnated panels. The residual strain measurements from laboratory tests were then compared with the analytical model predictions. The paper describes the cure process procedures and residual strain predications, and discusses pertinent experimental results from the validation studies.

Sreekantamurthy, Thammaiah↗

DOE OSTI2024

A Novel Method to Train Classification Models for Structure Detection in In Situ Spacecraft Data

We present a method for creating spacecraft-like data which can be used to train Machine Learning (ML) models to detect and classify structures in in situ spacecraft data. First, we use the Grad-Shafranov equation to numerically solve for several magnetohydrostatic equilibria which are variations on a known analytic equilibrium. These equilibria are then used as the initial conditions for Particle-In-Cell simulations in which the structures of interest are observed and labeled. We then take one-dimensional slices through the simulations to replicate what a spacecraft collecting data from the simulation would observe. This sliced data then can be used as training data for the initial training of ML models intended for use on spacecraft data. We demonstrate the method applied to the problem of detecting small-scale plasmoids in the magnetotail, which is important for understanding complex magnetotail reconnection dynamics. The simple 1D classifier we train is able to detect more than 70% of the plasmoid points in the data set but also produces a large number of false positives. Our further work on this example problem is detailed, and further potential uses of the method are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2009

Shock Structure and Magnetic Fields Generation Associated with Relativistic Jets Unmagnetized Pair Plasma

Using 3D and 2D particle-in-cell simulations we investigate a shock structure, magnetic field generation, and particle acceleration associated with an unmagnetized relativistic electron-positron jet propagating into an unmagnetized pair plasma. The simulations use long computational grids which allow to study the formation and dynamics of the system in a spatial and temporal way. We find for the first time a relativistic shock system comparable to a predicted magnetohydrodynamic shock structure consisting of leading and trailing shocks separated by a contact discontinuity. Strong electromagnetic fields resulting from the Weibel two-stream instability are generated in the trailing shock where jet matter is thermalized and decelerated. We analyze the formation and nonlinear development through saturation and dissipation of those fields and associated particle acceleration. In the AGN context the trailing shock corresponds to the jet shock at the head of a relativistic astrophysical jet. In the GRB context this trailing shock can be identified with the bow shock driven by relativistic ejecta. The strong electromagnetic field region in the trailing shock provides the emission site for the hot spot at the leading edge of AGN jets and for afterglow emission from GRBs.

Niemiec, J.↗