Search NASA⌕ Search

SEARCH · Search NASA

Results for “Compositional simulation”

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.

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

At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
NASA NTRS2023

Salt Distribution from Freezing Intrusions in Ice Shells on Ocean Worlds: Application to Europa

Several icy moons and dwarf planets appear to have hosted subsurface liquid water. Liquid water intruding upwards into the icy outer shells of these worlds freezes, forming ice and (from ocean solutes) non-ice solids. Here, we model concentrated aqueous solutions below 273 K to simulate the compositional evolution of freezing spherical intrusions. Starting solutions are based on five previously reported compositional end members for Europa's ocean. For moderate-pH end members dominated by chloride, sulfate, and/or carbonate, the solids formed include Ca-, Mg-, and Na-sulfates and -carbonates, as well as Na- and K-chlorides. For silica-rich, high-pH end members, abundant amorphous silica forms with, potentially, similarly abundant NaOH and KOH. We further develop a new numerical model to compute the spatial distribution of the formed solids and residual brine as freezing progresses. If non-ice solids settle to the bottom, their deposits tend to have stacked hourglass shapes, widening each time the crystallization temperature of a new solid is reached. We discuss the applicability of this model to vertical fractures and global freezing of a subsurface ocean. These results inform (i) how compositional heterogeneities may affect the thermophysical properties of ice shells, which in turn influence convective and cryovolcanic transport, (ii) the compatibility of brine pockets with physicochemical conditions suitable for microbial life, and (iii) possible measurements of compositional heterogeneities within ice shells by spacecraft such as NASA's Europa Clipper and ESA's JUICE missions. The methodology developed here is applicable to other ice-covered ocean worlds.

Planetary structure↗
DOE OSTI2016

Uranium and strontium fate in waste-weathered sediments: Scaling of molecular processes to predict reactive transport

Objectives of the project: 1. Determine the process coupling that occurs between mineral transformation and contaminant (U and Sr) speciation in acid-uranium waste weathered Hanford sediments. 2. Establish linkages between molecular-scale contaminant speciation and meso-scale contaminant lability, release and reactive transport. 3. Make conjunctive use of molecular- to bench-scale data to constrain the development of a mechanistic, reactive transport model that includes coupling of contaminant sorption-desorption and mineral transformation reactions. Hypotheses tested: - Uranium and strontium speciation in legacy sediments from the U-8 and U-12 Crib sites can be reproduced in bench-scale weathering experiments conducted on unimpacted Hanford sediments from the same formations. - Reactive transport modeling of future uranium and strontium releases from the vadose zone of acid-waste weathered sediments can be effectively constrained by combining molecular-scale information on contaminant bonding environment with grain-scale information on contaminant phase partitioning, and meso-scale kinetic data on contaminant release from the waste-weathered porous media. - Although field contamination and laboratory experiments differ in their diagenetic time scales (decades for field vs. months to years for lab), sediment dissolution, neophase nucleation, and crystal growth reactions that occur during the initial disequilibrium induced by waste-sediment interaction leave a strong imprint that persists over subsequent longer-term equilibration time scales and, therefore, give rise to long-term memory effects. Enabling capabilities developed: Our team developed an iterative measure-model approach that is broadly applicable to elucidate the mechanistic underpinnings of reactive contaminant transport in geomedia subject to active weathering. Experimental design: Hypotheses were tested by comparing (with a similar set of techniques) the geochemical transformations and transport behaviors that occured in bench-scale studies of waste-sediment interaction with parallel model systems studies of homogeneous nucleation and neo-phase dissolution. Initial plans were to compare results with core sample extractions from the acid uranium waste impacted U-8 and U-12 Cribs at Hanford (see original proposal and letter of collaboration from J. Zachara). However, this part of the project was impossible because funding for core extractions were eliminated from the DoE budget. Three distinct crib waste aqueous simulants (whose composition is based on the most up-to-date information from field site investigations) were reacted with Hanford sediments in batch and column systems. Coupling of contaminant uptake to mineral weathering was monitored using a suite of methods both during waste-sediment interaction, and after, when waste-weathered sediments were subjected to infusion with circumneutral background pore water solutions. Our research was designed to adapt as needed to maintain a strong dialogue between laboratory and modeling investigations so that model development was increasingly constrained by emergent data and understanding. Potential impact of the project to DOE: Better prediction of contaminant uranium transport was achieved by employing multi-faceted lines of inquiry to build a strong bridge between molecular- and field-scale information. By focusing multiple lines and scales of observation on a common experimental design, our collaborative team revealed non-linear and emergent behavior in contaminated weathering systems. A goal of the current project was to expand our modeling capabilities, originally focused on hyperalkaline legacy waste streams, to include acidic weathering reactions that, as described above, were expected to result in profoundly different products. We were able to achieve this goal, and showed that these products nonetheless undergo analogous silicate and non-silicate transformation, ripening and aging processes. Our prediction that these weathering reactions would vary with waste stimulant chemistry resulted in data that was incorporated directly into a reactive transport model structure.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Energy Systems Integration Partnerships: NREL + Cogent Energy Systems

NREL is collaborating with Cogent Energy Systems (Cogent) to introduce small-scale waste-to-energy technology in microgrids.The focus of the project is to test and demonstrate the feasibility, reliability, and usefulness of integrating electricity generated using a simulated syngas composition matching the syngas stream to be produced by a HelioStorm-based WTE gasifier to power a microgrid as a means of addressing and complementing the intermittency of other sources of electricity.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1990

Progression of damage and fracture in composites under dynamic loading

A new computational simulation method is presented to evaluate the dynamic aspects of composite structural response and durability that have not been simulated previously. Composite structural behavior under any loading condition, geometry, composite system, laminate configuration, and boundary conditions can now be simulated. Structural degradation, delamination, fracture, and damage propagation are included in the simulation. An angle-plied composite plate structure under normal impact loading is used as an example to demonstrate the versatility of the simulation method.

Minnetyan, Levon↗
NASA NTRS1990

Progression of damage and fracture in composites under dynamic loading

A new computational simulation method is presented to evaluate the dynamic aspects of composite structural response and durability that could not be simulated previously. Composite structural behavior under any loading, geometry, composite system, laminate configuration, and boundary conditions can now be simulated. Structural degradation, delamination, fracture, and damage propagation are included in the simulation. An angle-plied composite plate structure under normal impact loading is used as an example to demonstrate the versatility of the simulation method.

Minnetyan, Levon↗
DOE OSTI2018

Computational investigation of arranged scintillating particle composites for fast neutron detection

Composite materials have the potential to play an important role in enabling high-performance and cost-effective neutron detectors for fundamental science, global security, and dosimetry applications. This work presents neutron and gamma transport simulation results on composites consisting of 6 Li-containing GS20 scintillator glass particles arranged in an organic matrix. These composites achieve high sensitivity for neutrons while suppressing signals from gamma rays. The simulations successfully identified optimal composite parameters such as particle size, geometry, and inter-particle pitch. This information is key to the subsequent fabrication and scale-up of the desired GS20-in-acrylic composite. Finally, the simulation results presented in this paper demonstrate that arranged composites can provide high neutron detection efficiency with gamma misidentification values of <1 in 10 6 gamma rays, assuming irradiation with a 252 Cf spontaneous fission source.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Taming the Pseudoelastic Response of Nitinol Using Ion Implantation

Implantation of Ni 50.5 Ti 49.5 wire with 30 MeV Ni 6+ ions at doses (< 0.1 DPA) typically smaller than employed in the literature is shown to systematically alter the pseudoelastic response, with extrema in Berkovich nanoindentation load (+50%), hysteresis (–60%), and recoverable displacement (–19%) occurring at ~ 3.6 μm below the implantation surface. These extraordinary values are attributed to ~ 10 to 20 nm amorphous clusters that constrain the stress-induced B2-B19' phase transformation. This is substantiated by phase field simulations of crystalline-amorphous composites and molecular dynamics simulations of crystalline-vacancy cluster composites showing the spatial refinement of martensite caused by nm-scale defects. Finally, the results suggest that ion implantation may potentially expand the processing and performance space for NiTi, by creating amorphous defects at smaller length scales than dislocation substructures produced by conventional deformation processing.

36 MATERIALS SCIENCE↗
NASA NTRS2020

Structure and Parameter Uncertainty in Centennial Projections of Forest Community Structure and Carbon Cycling

Secondary forest regrowth shapes community succession and biogeochemistry for decades, including in the Upper Great Lakes region. Vegetation models encapsulate our understanding of forest function, and whether models can reproduce multi‐decadal succession patterns is an indication of our ability to predict forest responses to future change. We test the ability of a vegetation model to simulate C cycling and community composition during 100 years of forest regrowth following stand‐replacing disturbance, asking (a) Which processes and parameters are most important to accurately model Upper Midwest forest succession? (b) What is the relative importance of model structure versus parameter values to these predictions? We ran ensembles of the Ecosystem Demography model v2.2 with different representations of processes important to competition for light. We compared the magnitude of structural and parameter uncertainty and assessed which sub‐model–parameter combinations best reproduced observed C fluxes and community composition. On average, our simulations underestimated observed net primary productivity (NPP) and leaf area index (LAI) after 100 years and predicted complete dominance by a single plant functional type (PFT). Out of 4,000 simulations, only nine fell within the observed range of both NPP and LAI, but these predicted unrealistically complete dominance by either early hardwood or pine PFTs. A different set of seven simulations were ecologically plausible but under‐predicted observed NPP and LAI. Parameter uncertainty was large; NPP and LAI ranged from ~0% to >200% of their mean value, and any PFT could become dominant. The two parameters that contributed most to uncertainty in predicted NPP were plant–soil water conductance and growth respiration, both unobservable empirical coefficients. We conclude that (a) parameter uncertainty is more important than structural uncertainty, at least for ED‐2.2 in Upper Midwest forests and (b) simulating both productivity and plant community composition accurately without physically unrealistic parameters remains challenging for demographic vegetation models.

canopy radiative transfer↗
NASA NTRS1984

Analyses of quasi-isotropic composite plates under quasi-static point loads simulating low-velocity impact phenomena

In thin composite laminates, the first level of visible damage occurs in the back face and is called back face spalling. A plate-membrane coupling model, and a finite element model to analyze the large deformation behavior of eight-ply quasi-isotropic circular composite plates under impact type point loads are developed. The back face spalling phenomenon in thin composite plates is explained by using the plate-membrane coupling model and the finite element model in conjunction with the fracture mechanics principles. The experimental results verifying these models are presented. Several conclusions concerning the deformation behavior are reached and discussed in detail.

Kelkar, A. D.↗
DOE OSTI2018

A Composition-Based Approach for Predicting Hanford Tank Waste Liquid Viscosity

Liquid viscosity is an important Hanford waste physical property that governs, in part, the performance of key Hanford flowsheet unit operations and processes, including waste filtration, ion exchange, pumping and transport, and mixing. Evaluation and optimization of these processes rely on liquid viscosity correlations subject to substantial error (at least ±60%) that can lead to overly conservative, and sometimes physically unachievable, limits for validation and operation of these unit operations. The current liquid viscosity correlations used for the Hanford flowsheet attempt to capture the effects of specific waste chemistry (namely, the speciation of various salts) on liquid viscosity using liquid density alone. It is postulated that the ±60% or greater error associated with these “density-based” liquid viscosity predictions is driven in part by the inability of waste density to capture the full impact of waste chemistry on liquid viscosity, and that improved prediction accuracy could be achieved by implementing a composition-based approach to evaluating liquid viscosity for Hanford wastes. Recent publications, namely those of Lencka et al. (1998), Hu (2004), and Laliberté (2007a), provide correlations and comprehensive, consolidated databases of single-salt solution viscosity that enable composition-based predictions for Hanford-type liquids (i.e., concentrated multi-component aqueous electrolyte solutions). In the current study, the viscosities of Hanford wastes and waste simulants were predicted using a composition-based model developed by Laliberté (2007a) (hereafter referred to as the “Laliberté viscosity model”) to evaluate its accuracy relative to the current density-based models used to predict waste viscosity for engineering applications at the Hanford Site. A viscosity database that captured the composition and viscosity of wastes and waste simulants was developed to support this evaluation. To facilitate application of the Laliberté viscosity model, waste and waste simulant compositions were converted to an equivalent salt recipe composed of salts with known viscosity coefficients using a number of simplifying assumptions that have the potential to impact the fidelity of the model prediction. Despite these simplifications, the Laliberté viscosity model was able to predict viscosity more accurately than the density-based correlations currently available for Hanford flowsheet use, such as that proposed in RPP-RPT- 51652. The use of composition-based viscosity models, like that proposed by Laliberté (2007a), shows promise for leading to improved prediction of liquid waste viscosity. As implemented in this study, application of the Laliberté viscosity model could lead to a decrease in the uncertainty associated with liquid viscosity prediction by as much as a factor of two, allowing for reduction in unit operation design conservatism and for the more realistic selection of test simulants for flowsheet process evaluation and optimization, all of which could potentially reduce flowsheet design margins, lower costs and reduce duration of the Hanford mission, and reduce Hanford flowsheet risks.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRSDate not supplied

The Effect of Trailing Edge Grid Resolution in Large-Eddy Simulations

Ceramic Matrix Composite (CMC) with environmental barrier coating can tolerate significantly higher temperatures compared with the conventional metal alloy blades and thus can help achieve higher thermal efficiency in gas turbine engines. Due to the complex fabrication process of CMC blades, larger blade trailing edge thicknesses and larger leading-edge radii of curvature are expected. These features significantly alter aerodynamic performance especially near the trailing edge and thus the loss profile. In previous studies, the authors used the large eddy simulation (LES) as well as the Reynolds Averaged Navier-Stokes (RANS) coupled with an intermittency function-based transition model to simulate an aerodynamics performance of three different CMC blades and compared the predictions against the data acquired at NASA Glenn Transonic Turbine Blade Cascade Rig. Although we were able to successfully predict different characteristics of aerodynamic performance among three different blades (e.g., pressure loading and integrated losses), LES consistently predicted a small recirculation bubble at the end of the suction side. This was not inconsistent with the physics of the flow, but the pressure loading, locally, near the trailing edge, and as a result, the measured wake profiles did not match the experimental data. To delve further into these issues, a new LES grid with a much finer mesh near the trailing edge was generated where the spanwise extent of the grid was increased by 50%. An LES simulation for the CMC blade with the largest trailing edge thicknesses at the high-freestream turbulence (Tu=13%) condition showed that using such a mesh is necessary for LES to accurately capture the transition phenomena on the suction side. The resulting total pressure coefficient profile and the shift of the wake profile were greatly improved.

CMC↗
NASA NTRSDate not supplied

The Effect of Trailing Edge Grid Resolution in Large-Eddy Simulations

Ceramic Matrix Composite (CMC) with environmental barrier coating can tolerate significantly higher temperatures compared with the conventional metal alloy blades and thus can help achieve higher thermal efficiency in gas turbine engines. Due to the complex fabrication process of CMC blades, larger blade trailing edge thicknesses and larger leading-edge radii of curvature are expected. These features significantly alter aerodynamic performance especially near the trailing edge and thus the loss profile. In previous studies, the authors used the large eddy simulation (LES) as well as the Reynolds Averaged Navier-Stokes (RANS) coupled with an intermittency function-based transition model to simulate an aerodynamics performance of three different CMC blades and compared the predictions against the data acquired at NASA Glenn Transonic Turbine Blade Cascade Rig. Although we were able to successfully predict different characteristics of aerodynamic performance among three different blades (e.g., pressure loading and integrated losses), LES consistently predicted a small recirculation bubble at the end of the suction side. This was not inconsistent with the physics of the flow, but the pressure loading, locally, near the trailing edge, and as a result, the measured wake profiles did not match the experimental data. To delve further into these issues, a new LES grid with a much finer mesh near the trailing edge was generated where the spanwise extent of the grid was increased by 50%. An LES simulation for the CMC blade with the largest trailing edge thicknesses at the high-freestream turbulence (Tu=13%) condition showed that using such a mesh is necessary for LES to accurately capture the transition phenomena on the suction side. The resulting total pressure coefficient profile and the shift of the wake profile were greatly improved.

LES↗
NASA NTRS2022

Limitations in Representation of Physical Processes Prevents Successful Simulation of PM2.5 During KORUS-AQ

High levels of fine particulate matter (PM2.5) pollution in East Asia often exceed local air quality standards. Observations from the Korea United States-Air Quality (KORUS-AQ) field campaign in May and June 2016 showed that development of extreme pollution (haze) occurred through a combination of long-range transport and favorable meteorological conditions that enhanced local production of PM2.5. Atmospheric models often have difficulty simulating PM2.5 chemical composition during haze, which is of concern for the development of successful control measures. We use observations from KORUS-AQ to examine the ability of the GEOS-Chem chemical transport model to simulate PM2.5 composition throughout the campaign and identify the mechanisms driving the pollution event. At the surface, the model underestimates sulfate by -64% but overestimates nitrate by +36%. The largest underestimate in sulfate occurs during the pollution event, where models typically struggle to generate elevated sulfate concentrations due to missing heterogeneous chemistry in aerosol liquid water in the polluted boundary layer. Hourly surface observations show that the model nitrate bias is driven by an overestimation of the nighttime peak. In the model, nitrate formation is limited by the supply of nitric acid, which is biased by +100% against aircraft observations. We hypothesize that this is due to a large missing sink, which we implement here as a factor of five increase in dry deposition. We show that the resulting increased deposition velocity is consistent with observations of total nitrate as a function of photochemical age. The model does not account for factors such as the urban heat island effect or the heterogeneity of the built-up urban landscape resulting in insufficient model turbulence and surface area over the study area that likely results in insufficient dry deposition. Other species such as NH3 could be similarly affected but were not measured during the campaign. Nighttime production of nitrate is driven by NO2 hydrolysis in the model, while observations show that unexpectedly elevated nighttime ozone (not present in the model) should result in N2O5 hydrolysis as the primary pathway. The model is unable to represent nighttime ozone due to an overly rapid collapse of the afternoon mixed layer and excessive titration by NO. We attribute this to missing nighttime heating driving deeper nocturnal mixing that would be expected to occur in a city like Seoul. This urban heating is not considered in air quality models run at large enough scales to treat both local chemistry and long-range transport. Key model failures in simulating nitrate, mainly overestimated daytime nitric acid, incorrect representation of nighttime chemistry, and an overly shallow and insufficiently turbulent nighttime mixed layer, exacerbate the model’s inability to simulate the buildup of PM2.5 during haze pollution. To address the underestimate in sulfate most evident during the haze event, heterogeneous aerosol uptake of SO2 is added to the model which previously only considered aqueous production of sulfate from SO2 in cloud water. Implementing a simple parameterization of this chemistry improves the model abundance of sulfate but degrades the SO2 simulation implying that emissions are underestimated. We find that improving model simulations of sulfate has direct relevance to determining local vs. transboundary contributions to PM2.5. During the haze pollution event, the inclusion of heterogeneous aerosol uptake of SO2 decreases the fraction of PM2.5 attributable to long-range transport from 66% to 54%. Locally-produced sulfate increased from 1% to 25% of locally-produced PM2.5, implying that local emissions controls would have a larger effect than previously thought. However, this additional uptake of SO2 is coupled to the model nitrate prediction which affects the aerosol liquid water abundance and chemistry driving sulfate-nitrate-ammonium partitioning. An additional simulation of the haze pollution with heterogeneous uptake of SO2 to aerosol and simple improvements to the model nitrate simulation results in 30% less sulfate due to 40% less nitrate and aerosol water, and results in an underestimate of sulfate during the haze event. Future studies need to better consider the impact of model physical processes such as dry deposition and nighttime boundary layer mixing on the simulation of nitrate and the effect of improved nitrate simulations on the overall simulation of secondary inorganic aerosol (sulfate+nitrate+ammonium) in East Asia. Foreign emissions are rapidly changing, increasing the need to understand the impact of local emissions on PM2.5 in South Korea to ensure continued air quality improvements.

Katherine R. Travis↗
NASA NTRS2003

VARTM Process Modeling of Aerospace Composite Structures

A three-dimensional model was developed to simulate the VARTM composite manufacturing process. The model considers the two important mechanisms that occur during the process: resin flow, and compaction and relaxation of the preform. The model was used to simulate infiltration of a carbon preform with an epoxy resin by the VARTM process. The model predicted flow patterns and preform thickness changes agreed qualitatively with the measured values. However, the predicted total infiltration times were much longer than measured most likely due to the inaccurate preform permeability values used in the simulation.

Song, Xiao-Lan↗
NASA NTRS1994

Tensile strength of simulated and welded butt joints in W-Cu composite sheet

The weldability of W-Cu composite sheet was investigated using simulated and welded joints. The welded joints were produced in a vacuum hot press. Tensile test results showed that simulated joints can provide strength and failure mode data which can be used in joint design for actual weldments. Although all of the welded joints had flaws, a number of these joints were as strong as the W-Cu composite base material.

Moore, Thomas J.↗
NASA NTRS1993

Probabilistic assessment of composite structures

A methodology and attendant computer code were developed and are used to computationally simulate the uncertain behavior of composite structures. The uncertain behavior includes buckling loads, stress concentration factors, displacements, stress/strain, etc., which are the consequences of the inherent uncertainties (scatter) in the primitive (independent random) variables (constituent, ply, laminate, and structural) that describe the composite structures. The computer code is IPACS (Integrated Probabilistic Assessment of Composite Structures). IPACS can simulate both composite mechanics and composite structural behavior. Application to probabilistic composite mechanics is illustrated by its use to evaluate the uncertainties in the major Poisson's ratio and in laminate stiffness and strength. IPACS' application to probabilistic structural analysis is illustrated by its used to evaluate the uncertainties in the buckling of a composite plate, the stress concentration factor in a composite panel, and the vertical displacement and ply stress in a composite aircraft wing segment. IPACS' application to probabilistic design is illustrated by its use to assess the thin composite shell (pipe).

Chamis, C. C.↗