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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 OSTI2023

Simulations of Glass Transition and Mechanical Behavior of Off-Stoichiometric Crosslinked Polymers

Here, this work explores the influence of blend composition, network architecture, and hydrogen bonding on the material properties of crosslinked epoxy networks, focusing on the glass transition temperature (T g ) and Young’s modulus (Y). We used coarse-grained molecular dynamics simulations to simulate varying compositions of stiff and flexible components in epoxy monomer blends with varying excess of curative. We find that, without hydrogen bonding, networks of any composition show a monotonically increasing T g with decreasing excess curative, consistent with theory. In contrast, we find that when hydrogen bonding is introduced, the binary blend networks show significant enhancement in T g for lightly crosslinked systems. This result contributes to an explanation of the anomalous T g behavior observed experimentally in these systems. We further find that Y is generally enhanced by hydrogen bonds, especially below T g , demonstrating that hydrogen bonding has a significant influence on mechanical properties and can allow access to other desirable dynamic behavior, especially self-healing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

ATS (Advanced Terrestrial Simulator) integrated hydrology and reactive transport model output in Copper Creek, Colorado

This dataset is generated using the ATS (Advanced Terrestrial Simulator) model at Copper Creek, Colorado, the largest catchment in the East River watershed. ATS is an integrated hydrology and reactive transport model to simulate the Concentration-Discharge (C-Q) relationship, and is used to quantify the geochemical export and understand how watersheds respond to climate disturbances. Key hydrogeochemical variables, including discharge, precipitation, evapotranspiration, and geochemical concentrations, were simulated and output at a daily frequency at the Copper Creek outlet. A group of hydrology and geochemical model variables over the spatial domain are output at a bi-monthly frequency. The model used 1-km resolution daily frequency Daymet meteorological forcing, and mineral composition from previous studies. The simulations are performed on NERSC. The datasets include the input files for running the ATS (Advanced Terrestrial Simulator) simulation, including the mesh file, input script and geochemical model files. The output files from the ATS (Advanced Terrestrial Simulator) are the daily time-series discharge and geochemical concentration simulated at the outlet of Copper Creek, and the bi-monthly spatial output over the simulation domain.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1990

LDEXPT, an intelligent database system for the Composite Load Spectra project

The Composite Load Spectra project develops probabilistic models to simulate the probabilistic loads for selected components of a generic space propulsion system. Tremendous information such as engine load variables and their distributions is needed by the simulation program. An intelligent data base system was constructed and integrated with the probabilistic load simulation program to manage and maintain the knowledge base of the Composite Load Spectra project. The intelligent data base system takes care of the data retrieval and storage functions and has expert knowledge on engine load models and associated engine variables. The integration of the intelligent data base into the load simulation program achieves a smooth coupling between the numeric processing (load simulation calculation) and the symbolic processing (intelligent load information management).

Ho, H.↗
NASA NTRS2006

Impact Damage and Strain Rate Effects for Toughened Epoxy Composite Structures

Structural integrity of composite systems under dynamic impact loading is investigated herein. The GENOA virtual testing software environment is used to implement the effects of dynamic loading on fracture progression and damage tolerance. Combinations of graphite and glass fibers with a toughened epoxy matrix are investigated. The effect of a ceramic coating for the absorption of impact energy is also included. Impact and post impact simulations include verification and prediction of (1) Load and Impact Energy, (2) Impact Damage Size, (3) Maximum Impact Peak Load, (4) Residual Strength, (5) Maximum Displacement, (6) Contribution of Failure Modes to Failure Mechanisms, (7) Prediction of Impact Load Versus Time, and (8) Damage, and Fracture Pattern. A computer model is utilized for the assessment of structural response, progressive fracture, and defect/damage tolerance characteristics. Results show the damage progression sequence and the changes in the structural response characteristics due to dynamic impact. The fundamental premise of computational simulation is that the complete evaluation of composite fracture requires an assessment of ply and subply level damage/fracture processes as the structure is subjected to loads. Simulation results for the graphite/epoxy composite were compared with the impact and tension failure test data, correlation and verification was obtained that included: (1) impact energy, (2) damage size, (3) maximum impact peak load, (4) residual strength, (5) maximum displacement, and (6) failure mechanisms of the composite structure.

Chamis, Christos C.↗
DOE OSTI2019

Calibration of Car-Following Models Using a Dual Genetic Algorithm with Central Composite Design

We report the calibration of microscopic traffic simulation models has received much attention in the simulation field. Although no standard has been established for it, a genetic algorithm (GA) has been widely employed in recent literature because of its high efficiency to find solutions in such optimization problems. However, the performance still falls short in simulation analyses to support fast decision making. This paper proposes a new calibration procedure using a dual GA and central composite design (CCD) in order to improve the efficiency. The calibration exercise goes through three major sequential steps: (1) experimental design using CCD for a quadratic response surface model (RSM) estimation, (2) 1st GA procedure using the RSM with CCD to find a near-optimal initial population for a next step, and (3) 2nd GA procedure to find a final solution. The proposed method was applied in calibrating the Gipps car-following model with respect to maximizing the likelihood of a spacing distribution between a lead and following vehicle. In order to evaluate the performance of the proposed method, a conventional calibration approach using a single GA was compared under both simulated and real vehicle trajectory data. It was found that the proposed approach enhances the optimization speed by starting to search from an initial population that is closer to the optimum than that of the other approach. This result implies the proposed approach has benefits for a large-scale traffic network simulation analysis. Finally, this method can be extended to other optimization tasks using GA in transportation studies.

42 ENGINEERING↗
NASA NTRS1996

Advanced AE Techniques in Composite Materials Research

Advanced, waveform based acoustic emission (AE) techniques have been successfully used to evaluate damage mechanisms in laboratory testing of composite coupons. An example is presented in which the initiation of transverse matrix cracking was monitored. In these tests, broad band, high fidelity acoustic sensors were used to detect signals which were then digitized and stored for analysis. Analysis techniques were based on plate mode wave propagation characteristics. This approach, more recently referred to as Modal AE, provides an enhanced capability to discriminate and eliminate noise signals from those generated by damage mechanisms. This technique also allows much more precise source location than conventional, threshold crossing arrival time determination techniques. To apply Modal AE concepts to the interpretation of AE on larger composite specimens or structures, the effects of modal wave propagation over larger distances and through structural complexities must be well characterized and understood. To demonstrate these effects, measurements of the far field, peak amplitude attenuation of the extensional and flexural plate mode components of broad band simulated AE signals in large composite panels are discussed. These measurements demonstrated that the flexural mode attenuation is dominated by dispersion effects. Thus, it is significantly affected by the thickness of the composite plate. Furthermore, the flexural mode attenuation can be significantly larger than that of the extensional mode even though its peak amplitude consists of much lower frequency components.

Prosser, William H.↗
DOE OSTI2014

Uncertainty Quantification for Monte Carlo simulations - Paper 18

Uncertainty quantification (UQ) generally speaking refers to a wide variety of specific problems, also pertaining different scientific areas: then studies on Uncertainty Quantification involve many different methodologies, techniques and even terminologies: to be specific we are interested in studying how uncertainties on input physical data needed for Monte Carlo simulations transfer into uncertainties on the physical output of the simulation. We mention that other sources of uncertainty are be present in a simulation environment: they can be ascribed either to model inadequacy (for instance when one neglects atomic lattice at very low energies) or to the numerical procedure involved: for the case of MC simulation the latter corresponds to the statistical error affecting the simulation itself. So in general parameter uncertainties are mixed with other kind of uncertainties. The problem then remains seemingly quite complicated, even in this more specific domain: moreover we should better specify the meaning of the rather undetermined words physical data needed for Monte Carlo simulation. In fact they may refer both those data needed to specify the experimental setup that is going to be simulated - like, e.g., geometrical or composition data, but including also some external conditions applied to the system, like temperature, pressure, electromagnetic fields and so on - and physical data - cross sections or often physical models - required to describe particle transport. All these data are generally affected by uncertainties, which through the process of simulation transfer into uncertainty on its physical outcome. Then, from the MC user's own perspective, input data refers both to those that are under his direct experimental control and to many others, whose values and uncertainties will affect the result of the simulation. In this contribution we will summarize previous results, together with some new ones. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2020

Improving collaborations between empiricists and modelers to advance grassland community dynamics in ecosystem models

Climate change, increasing atmospheric CO 2 , and land use change have altered biogeochemical and hydrologic cycles world-wide, with grassland systems being particularly vulnerable to resulting vegetation shifts (Komatsu et al., 2019). Therefore, incorporating plant community dynamics into ecosystem models is critical for accurate forecasting of ecosystem responses to global change (Levine, 2016). Process-based ecosystem models, which simulate the biogeochemical transfers of mass and energy among biota, the subsurface, and atmosphere, require representation of dynamic composition of organisms within ecosystems. For example, these models simulate leaf and plant-level characteristics, such as electron transport rate and allometry of carbon (C) allocation, to predict how net primary productivity and other ecosystem processes respond to abiotic drivers. These models are particularly useful in scaling from organismal to ecosystem levels but are still underdeveloped in their ability to capture community change, especially in grassland ecosystems. To represent compositional changes, these models must simulate competition, mortality, establishment, and reproduction of plant populations within communities. Yet, current ecosystem modeling approaches to forecast plant community change have derived from studies of forested systems and are either too coarse to capture fine-scale community dynamics (e.g. dynamic global vegetation models (DGVMs)) or too complex to be used at large spatial scales (e.g. forest gap models).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Development and Validation of Numerical Models for Evaluation of Foam-Vacuum Insulation Panel Composite Boards, Including Edge Effects

A combined finite element analysis (FEA) and experimental validation approach to estimating effective edge conductivities of vacuum insulation panels (VIPs) embedded in foam-VIP composites is presented. The edge conductivities were estimated by comparing the simulation results with measurements of small-scale (0.61 × 0.61 m) foam-VIP composites and using an error minimization method. The two composites contained multiple VIPs that were butt-jointed with each other in one composite and separated by foam insulation in the other. Edge conductivities were estimated by considering the neighboring materials, i.e., whether the VIPs were adjacent to other VIPs or foam insulation. Models incorporating the edge conductivities were then used to simulate additional small- and large-scale (2.44 × 1.22 m) composites for validation and evaluation of the overall thermal transmission properties. The simulations used either the same boundary conditions as the experiments or used the experimental parameters to define the appropriate boundary conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structural role of ZrO 2 and its impact on properties of boroaluminosilicate nuclear waste glasses

Addition of zirconia (ZrO 2 ) to nuclear waste glasses, even in small amount, significantly affects physical properties such as chemical durability, density, viscosity, and glass transition temperature. Hence ZrO 2 plays an important role in the development of nuclear waste glass compositions. It was found recently that addition of zirconia decreases the initial dissolution rate but increases long-term dissolution by changing the protective properties such as porosity of alteration layers. In this study, the International Simple Glass (ISG) with different amounts of ZrO 2 /SiO 2 substitution was simulated using classical molecular dynamics (MD) simulations and recently developed composition-dependent potential sets. Local structural descriptors such as bond distances, bond angle distributions, and coordination numbers were systematically studied and compared with experimental values. Zr K-edge extended X-ray absorption fine structure spectra were also calculated and compared with experiment to resolve the local coordination environment around Zr. Medium-range structural information (e.g., Qn distribution, network connectivity, and ring-size distribution) showed that ZrO 2 /SiO 2 substitution increases the overall network connectivity and the amount of smaller sized rings, which will decrease the initial dissolution rate by strengthening the glass network and limiting water diffusivity. Finally, diffusion and dynamic properties of the ions were studied and discussed to develop a better understanding of the chemical durability of these glasses.

36 MATERIALS SCIENCE↗
NASA NTRS1989

The influence of nonlinear damping on the random response of panels by time domain simulation

The effects of nonlinear damping on the large-deflection response of symmetrically laminated composite panels is studied by time-domain simulation in an attempt to quantify experimentally observed phenomena. A single-mode deflection approach is used in the equations of motion and in the linear and nonlinear damping models. The probability, peak-probability, and spectral-density data are compiled for both strains and deflection. The rms responses as a function of input excitation level are also obtained and compared to linear, equivalent-linearization, and Fokker-Planck equation solutions.

Robinson, J.↗
NASA NTRS2012

A Tropospheric Emission Spectrometer HDO/H2O Retrieval Simulator for Climate Models

Retrievals of the isotopic composition of water vapor from the Aura Tropospheric Emission Spectrometer (TES) have unique value in constraining moist processes in climate models. Accurate comparison between simulated and retrieved values requires that model profiles that would be poorly retrieved are excluded, and that an instrument operator be applied to the remaining profiles. Typically, this is done by sampling model output at satellite measurement points and using the quality flags and averaging kernels from individual retrievals at specific places and times. This approach is not reliable when the model meteorological conditions influencing retrieval sensitivity are different from those observed by the instrument at short time scales, which will be the case for free-running climate simulations. In this study, we describe an alternative, categorical approach to applying the instrument operator, implemented within the NASA GISS ModelE general circulation model. Retrieval quality and averaging kernel structure are predicted empirically from model conditions, rather than obtained from collocated satellite observations. This approach can be used for arbitrary model configurations, and requires no agreement between satellite-retrieved and model meteorology at short time scales. To test this approach, nudged simUlations were conducted using both the retrieval-based and categorical operators. Cloud cover, surface temperature and free-tropospheric moisture content were the most important predictors of retrieval quality and averaging kernel structure. There was good agreement between the D fields after applying the retrieval-based and more detailed categorical operators, with increases of up to 30 over the ocean and decreases of up to 40 over land relative to the raw model fields. The categorical operator performed better over the ocean than over land, and requires further refinement for use outside of the tropics. After applying the TES operator, ModelE had D biases of 8 over ocean and 34 over land compared to TES D, which were less than the biases using raw model D fields.

Field, R. D.↗
NASA NTRS1998

Processing Glass Fiber from Moon/Mars Resources

Processing of Lunar/Mars raw materials into usable structural and thermal components for use on a Lunar/Mars base will be essential for human habitation. One such component will be glass fiber which can be used in a number of applications. Glass fiber has been produced from two lunar soil simulants. These two materials simulate lunar mare and lunar highlands soil compositions. Short fibers containing recrystallized areas were produced from the as-received simulants. Doping the highland simulant with 8 weight percent boria yielded a material which could be spun continuously. The effects of lunar gravity on glass fiber formation were studied utilizing NASA's KC 135 aircraft. Gravity was found to play a role in crystallization and final fiber diameter.

Tucker, Dennis S.↗
NASA NTRS1990

The effects of compositional inhomogeneities and fractal dimension on the optical properties of astrophysical dust

Mathis and Whiffen (1989) have recently suggested that interstellar dust particles are fluffy aggregates of submicron-size particles composed of various astronomical minerals. These dust particles should exhibit optical properties that are quite different from standard dust, characterized by spherical particles of various homogeneous mineral composition. In this paper, the discrete dipole approximation (DDA) method is used to examine the effects of chemical inhomogeneities and spatial structure on the optical properties of interstellar Mathis-Whiffen-type dust particles. The spatial structure of the dust is represented by its fractal dimension, and the chemical inhomogeneities are simulated by randomly assigning the composition of the occupied sites in the structure to be either carbon or silicate. It is found that compositional inhomogeneities are the dominant parameter affecting the shape of the 9.7 and 18 micron silicate bands. Some bands-shape variations can be attributed to the fractal dimension of the dust. The results derived here can be used to explain or constrain variations in these parameters among various astronomical objects.

Bazell, David↗
NASA NTRS1990

METCAN verification status

The status of the verification (comparisons of predictions with experimental data) of the METCAN (METal-matrix Composite ANalyzer) code at high temperature is summarized. Verification includes select available room temperature of W/Cu composites for different fiber volume ratios. It also includes high temperature properties for thermal expansion, moduli, strength and stress/strain behavior for SiC/Ti composites. Furthermore it includes limited cases for thermal fatigue strength degradation. The verification results summarized herein indicate that METCAN simulates complex high temperature metal matrix composite bahavior with reasonable accuracy and that it can be used with confidence to identify in-situ nonlinear behavior that influences composite properties.

Chamis, Christos C.↗
NASA NTRS2005

Role of Probabilistic Micromechanics Modeling in Establishing Design Allowables in Composites

One of the major challenges in designing with any new material, and particularly with advanced composite materials, is the fidelity of material design allowables. In the case of composite materials, the concern arises from the inherent nature of these materials, i.e., their heterogeneous make-up and the various factors that affect their properties in a specific design environment. Composites have various scales - micro, macro, laminate and structural, as well as numerous other fabrication related parameters. Many advanced composites in aerospace applications involve complex two- and three-dimensional fiber architectures and requires high-temperature processing. Since there are uncertainties associated with each of these, the observed behavior of composite materials shows scatter. Evaluating the effect of each of these variables on the observed scatter in composite properties solely by teSting is cost and time prohibitive. One alternative is to evaluate these effects by computational simulation. The authors have developed probabilistic composite micromechanics techniques by combining woven composite micromechanics and Fast Probability Integration (FPI) techniques to address these issues. In this paper these techniques will be described and demonstrated through selected examples. Results in the form of cumulative distribution functions (CDF) of the composite properties of a MI (melt-infiltrated) SiC/SiC (silicon carbide fiber in a silicon carbide matrix) Composite will be presented. A CDF is a relationship defined by the value of the property (the response variable) with respect to the cumulative probability of occurrence. Furthermore, input variables causing scatter are identified and ranked based upon their sensitivity magnitude. Sensitivity information is very valuable in quality control. How these results can be utilized to develop design allowables so that these materials may be used by structural analysts/designers will also be discussed.

Mital, Subodh K.↗
DOE OSTI2020

Composition Measurements of the LAW Phase 4 Glasses

In this report, the Savannah River National Laboratory provides results from the analyses of glass compositions for a series of simulated nuclear waste glasses fabricated at the Pacific Northwest National Laboratory. The series included quenched versions of the glasses. The resulting data will be used in the development of enhanced property/composition models for waste vitrification at Hanford. Chemical analyses were performed on a representative sample of each of the quenched glasses to allow for comparisons with the targeted compositions. For the quenched glasses from Set 1, measured concentrations of B 2 O 3 and SiO 2 were generally above the targeted values. Measured concentrations for MgO and P 2 O 5 were generally low for glasses. Measured concentrations of ZrO 2 were both below and above the targeted values for glasses. For the quenched glasses from Set 2, measured concentrations of AL 2 O 3 , B 2 O 3 , P 2 O 5 , SiO 2 , and ZrO 2 were generally below the targeted values. Measured concentrations of Na 2 0 were both below and above the targeted values for glasses. The measured concentrations of chlorine, fluorine, and SO 3 were below the targeted values for most of the study glasses, likely because of volatility during melting. Overall, there were no indications of errors in batching of the simulated waste glasses. These results can be used in further characterization of this series of glasses, including the normalization of Product Consistency Test results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

CO 2 in Ionene–Ionic Liquid Composite Membranes

Abstract Ionene – ionic liquid (IL) composites are promising materials for CO 2 separation, yet a molecular‐level understanding of their structure and its impact on CO 2 speciation, solubility, rotation, and diffusivity remains unclear. Herein, using multimodal nuclear magnetic resonance (NMR), time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), atomic force microscopy (AFM), and molecular dynamics (MD) simulations, we reveal that the composites contain IL‐rich domains extending across hundreds of nanometres within the ionene matrix, and these bicontinuous domains span the entire membrane depth. CO 2 also absorbs into the ionene matrix, with the distribution between two CO 2 species varying with temperature and time. The rotational correlation times of these two species are on the timescale of 0.1 and 1 ns, respectively. As IL content increases, the ionic domains expand, resulting in higher CO 2 solubility due to enhanced molecular dynamics and increased free volume in both ionene backbones and IL‐rich regions. Although CO 2 diffusion in the membranes is an order of magnitude slower than in bulk IL, the activation energy for CO 2 diffusion remains comparable. Ionene‐IL composites represent a promising platform for designing CO 2 separation membranes, offering enhanced CO 2 diffusion and selectivity through IL‐rich domains, and increased CO 2 solubility and mechanical integrity from the ionene matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗