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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

The composition of cosmic rays near the Bend (10 to the 15th power eV) from a study of muons in air showers at sea level

The distribution of muons near shower cores was studied at sea level at Fermilab using the E594 neutrino detector to sample the muon with E testing 3 GeV. These data are compared with detailed Monte Carlo simulations to derive conclusions about the composition of cosmic rays near the bend in the all particle spectrum. Monte Carlo simulations generating extensive air showers (EAS) with primary energy in excess of 50 TeV are described. Each shower record contains details of the electron lateral distribution and the muon and hadron lateral distributions as a function of energy, at the observation level of 100g/cm. The number of detected electrons and muons in each case was determined by a Poisson fluctuation of the number incident. The resultant predicted distribution of muons, electrons, the rate events are compared to those observed. Preliminary results on the rate favor a heavy primary dominated cosmic ray spectrum in energy range 50 to 1000 TeV.

Goodman, J. A.↗
NASA NTRSDate not supplied

Direct Simulation Monte Carlo Studies of the Gas Sampling for the VATMOS-SR Mission Concept

VATMOS-SR (Venus ATMOSpheric - Sample Return) is a small spacecraft mission concept which would return a gas sample from the upper atmosphere of Venus to Earth for scientific analysis. This could be the first sample return mission for an extra-terrestrial atmosphere, and potentially the first sample return from an Earth-sized planet. The VATMOS-SR mission concept consists of a SmallSat atmospheric sampling probe (45 deg. sphere/cone geometry, <1 m diameter) that is designed to skim through the Venus upper atmosphere and acquire gas samples below the homopause altitude (around ~110 km altitude), where the different atmospheric gases are mixed. The velocity of the spacecraft where sampling would occur is expected to be between ~10.5 km/s and ~13.1 km/s, depending on the trajectory chosen. This presentation will discuss hypervelocity sampling in the upper atmosphere of Venus, with respect to the VATMOS-SR mission concept. VATMOS-SR would enable critical atmospheric measurements to form a full picture of how, why, and when Venus evolved to be so different from Earth and Mars. The abundances and isotopic compositions of volatile elements (such as N, C, S, O and the noble gases) in planetary atmospheres record volatile delivery during accretion, outgassing from planetary interiors, and atmospheric loss to space. Precise and accurate determinations of atmospheric volatile signatures are the key to understanding the origins and geodynamical evolution of Venus compared to the other terrestrial planets. Hypersonic sampling poses unique technical and scientific challenges. To ensure it is possible to relate the composition of the sampled gases to the free stream atmospheric composition, large-scale numerical simulations are employed to model the flow through the VATMOS-SR sampling system. In particular, an emphasis is placed on quantifying noble gas isotopic fractionation that occurs during the sample acquisition and transfer process in order to determine how measured isotopic ratios of noble gases in the sample compare to actual isotopic ratios in the Venusian atmosphere. The Direct Simulation Monte Carlo (DSMC) code SPARTA, an open source software package developed by Sandia National Laboratories, is used in this work. SPARTA, based on Bird’s DSMC method, is a molecular-level gas-kinetic technique. As SPARTA is able to model hypervelocity reacting flows in strong chemical and thermal non-equilibrium, this software package is well suited to determine relevant flow properties for the VATMOS-SR mission concept, and to numerically quantify the expected level of elemental and/or isotopic fractionation in the sample acquired by VATMOS-SR. This presentation will show results from 3D simulations correlating the noble gas isotopic fractionation in the gas acquired at hypervelocity speeds to its ambient atmosphere value. In particular, emphasis will be placed at Xenon isotopes of masses 128 and 130, as precise measurements of that ratio would yield a comparison to Earth’s atmosphere. Additionally, sensitivity studies that quantify the uncertainties due to the freestream parameters as well as the modeling parameters will be performed.

direct simulation Monte Carlo↗
DOE OSTI2018

Chemical Composition Analysis and Product Consistency Tests of the ORP Phase 5 Nepheline Study Glasses

In this report, the Savannah River National Laboratory (SRNL) provides chemical analyses and Product Consistency Test (PCT) results for a series of simulated high-level waste glass compositions fabricated by the Pacific Northwest National Laboratory (PNNL). These data will be used in the development of improved models for the prediction of nepheline crystallization in support of the Hanford Tank Waste Treatment and Immobilization Plant (WTP).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1983

Numerical simulation of electrothermal de-icing systems

Transient simulations of de-icing of composite aircraft components by electrothermal heating have been computed for both one and two-dimensional rectangular geometries. The implicit Crank-Nicolson formulation is used to insure stability of the finite-differenced heat conduction equations and the phase change in the ice layer is simulated using the Enthalpy method. Numerical solutions illustrating de-icer performance for various composite aircraft blades and environmental conditions are presented. Comparisons are made with previous studies and with available experimental data. Initial results using a coordinate mapping technique to describe the actual blade geometry are discussed.

De Witt, K. J.↗
DOE OSTI2022

Simulation of the Impact of Point Defects and Edge Dislocations on X-Ray Diffraction in Hexagonal (Ni,Co) 1+2 x Ti 1– x O 3 Thin Films

In this work, a computer code for simulating high-resolution X-ray diffraction (XRD) data from disordered crystals with arbitrary spatial composition and local lattice parameters is developed. Simulated patterns are compared with the experimental data collected on a single phase, highly crystalline (Ni 0.42 Co 0.58 ) 2.22 Ti 0.39 O 3 solid-solution thin film exhibiting a large number of subsidiary minima. As a case study, the edge dislocations in hexagonal (Ni,Co) 3 O 3 thin films with Burgers vector parallel and perpendicular to the a-axis and c-axis, respectively, are modeled. No peak profiles are assumed and thus issues related to profile fitting are avoided. Both macroscopic features, such as film thickness, and atomic-scale structure, such as dislocations, are simultaneously modeled. Simulations are run on a desktop machine. Commonly applied database-based phase identification routines can result in wrong phase identification, unless intensities are properly modeled. Modeling tools of diffractometer manufacturers are compared with the present approach. An example of how simulated reciprocal lattice patterns can be used to choose relevant measurement geometries in defected thin films is given.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Tuning the Mechanical Properties of Shape Memory Metallic Glass Composites with Brick and Mortar Designs

We use molecular dynamics simulations to characterize the tensile deformation and failure of shape memory alloy-bulk metallic glass composites (BMGCs). As the failure in BMGCs shifts from the MG matrix to the second phase different strategies are required to further improve their mechanical properties. Results show that a staggered brick BMGC displays enhanced ductility with mild strength loss following a homogeneously distributed plasticity. This demonstrates that judiciously designed BMGCs can effectively synergize the mechanical properties of metallic glasses and shape memory alloys by effectively distributing stress and preventing the generation of critical shear bands and premature failure while preserving strength.

36 MATERIALS SCIENCE↗
NASA NTRS2008

Analysis of Lunar Highland Regolith Samples From Apollo 16 Drive Core 64001/2 and Lunar Regolith Simulants - an Expanding Comparative Database

This slide presentation reviews the work to analyze the lunar highland regolith samples that came from the Apollo 16 core sample 64001/2 and simulants of lunar regolith, and build a comparative database. The work is part of a larger effort to compile an internally consistent database on lunar regolith (Apollo Samples) and lunar regolith simulants. This is in support of a future lunar outpost. The work is to characterize existing lunar regolith and simulants in terms of particle type, particle size distribution, particle shape distribution, bulk density, and other compositional characteristics, and to evaluate the regolith simulants by the same properties in comparison to the Apollo sample lunar regolith.

Schrader, Christian M.↗
NASA NTRS2010

A Simple Technique for Creating Regional Composites of Sea Surface Temperature from MODIS for Use in Operational Mesoscale NWP

This paper describes a simple technique for creating regional, high-resolution, daytime and nighttime composites of sea surface temperature (SST) for use in operational numerical weather prediction (NWP). The composites are based on observations from NASA s Moderate Resolution Imaging Spectroradiometer (MODIS) aboard Aqua and Terra. The data used typically are available nearly in real time, are applicable anywhere on the globe, and are capable of roughly representing the diurnal cycle in SST. The composites resolution is much higher than that of many other standard SST products used for operational NWP, including the low- and high-resolution Real-Time Global (RTG) analyses. The difference in resolution is key because several studies have shown that highly resolved SSTs are important for driving the air sea interactions that shape patterns of static stability, vertical and horizontal wind shear, and divergence in the planetary boundary layer. The MODIS-based composites are compared to in situ observations from buoys and other platforms operated by the National Data Buoy Center (NDBC) off the coasts of New England, the mid-Atlantic, and Florida. Mean differences, mean absolute differences, and root-mean-square differences between the composites and the NDBC observations are all within tenths of a degree of those calculated between RTG analyses and the NDBC observations. This is true whether or not one accounts for the mean offset between the skin temperatures of the MODIS dataset and the bulk temperatures of the NDBC observations and RTG analyses. Near the coast, the MODIS-based composites tend to agree more with NDBC observations than do the RTG analyses. The opposite is true away from the coast. All of these differences in point-wise comparisons among the SST datasets are small compared to the 61.08C accuracy of the NDBC SST sensors. Because skin-temperature variations from land to water so strongly affect the development and life cycle of the sea breeze, this phenomenon was chosen for demonstrating the use of the MODIS-based composite in an NWP model. A simulated sea breeze in the vicinity of New York City and Long Island shows a small, net, but far from universal improvement when MODIS-based composites are used in place of RTG analyses. The timing of the sea breeze s arrival is more accurate at some stations, and the near-surface temperature, wind, and humidity within the breeze are more realistic.

Knievel, Jason C.↗
NASA NTRSDate not supplied

Realistic Thermographic Simulation of Impact Damage with Quadrupole Method

Flash thermography has been shown to be an effective method for detection of delaminations in carbon fiber reinforced polymer (CFRP) composite structures. Improved understanding of the limitations of the technique can be obtained by simulating the inspection process. Time domain finite difference and finite element methods are well suited for such simulations but can be computationally intensive. An alternate method is to solve the Laplace transform of the heat equation, then invert the Laplace transform to produce a time domain response. Often this is referred to as the thermal quadrupole method and is well suited for simulating flash thermography. The quadrupole method has been used extensively for simulating one-dimensional heat flow in multilayer systems with contact resistances at the interfaces. It is also applicable for three dimensional configurations, in particular for simulation of changes in thermographic response due to delaminations in composites. This presentation discusses three-dimensional simulations with realistic shapes and contact resistances at the interfaces between layers. The results of these simulations are compared to thermography measurements on composites specimens with impact induced delaminations.

thermography↗
DOE OSTI2016

Modeling and validation of single-chamber microbial fuel cell cathode biofilm growth and response to oxidant gas composition

This work describes experiments and computational simulations to analyze single-chamber, air-cathode microbial fuel cell (MFC) performance and cathodic limitations in terms of current generation, power output, mass transport, biomass competition, and biofilm growth. Steady-state and transient cathode models were developed and experimentally validated. Two cathode gas mixtures were used to explore oxygen transport in the cathode: the MFCs exposed to a helium-oxygen mixture (heliox) produced higher current and power output than the group of MFCs exposed to air or a nitrogen-oxygen mixture (nitrox), indicating a dependence on gas-phase transport in the cathode. Multi-substance transport, biological reactions, and electrochemical reactions in a multi-layer and multi-biomass cathode biofilm were also simulated in a transient model. The transient model described biofilm growth over 15 days while providing insight into mass transport and cathodic dissolved species concentration profiles during biofilm growth. Lastly, simulation results predict that the dissolved oxygen content and diffusion in the cathode are key parameters affecting the power output of the air-cathode MFC system, with greater oxygen content in the cathode resulting in increased power output and fully-matured biomass.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1974

A cosmic dust composition analyzed with a spark ion source

Simulated iron micrometeoroids were fired unto a capacitor-type micrometeoroid detector which responded to an impact with a spark. Large ion currents were extracted from the spark and analyzed in a crude ion time-of-flight mass spectrometer. The mass spectra show the elements of both detector and particle materials.

Auer, S.↗
NASA NTRS1984

Data and results of a laboratory investigation of microprocessor upset caused by simulated lightning-induced analog transients

Advanced composite aircraft designs include fault-tolerant computer-based digital control systems with thigh reliability requirements for adverse as well as optimum operating environments. Since aircraft penetrate intense electromagnetic fields during thunderstorms, onboard computer systems maya be subjected to field-induced transient voltages and currents resulting in functional error modes which are collectively referred to as digital system upset. A methodology was developed for assessing the upset susceptibility of a computer system onboard an aircraft flying through a lightning environment. Upset error modes in a general-purpose microprocessor were studied via tests which involved the random input of analog transients which model lightning-induced signals onto interface lines of an 8080-based microcomputer from which upset error data were recorded. The application of Markov modeling to upset susceptibility estimation is discussed and a stochastic model development.

Belcastro, C. M.↗
NASA NTRS2014

Global and Regional Impacts of HONO on the Chemical Composition of Clouds and Aerosols

Recently, realistic simulation of nitrous acid (HONO) based on the HONO/NO(sub x) ratio of 0.02 was found to have a significant impact on the global budgets of HO(sub x) (OH + HO2) and gas phase oxidation products in polluted regions, especially in winter when other photolytic sources are of minor importance. It has been reported that chemistry-transport models underestimate sulphate concentrations, mostly during winter. Here we show that simulating realistic HONO levels can significantly enhance aerosol sulphate (S(VI)) due to the increased formation of H2SO4. Even though in-cloud aqueous phase oxidation of dissolved SO2 (S(IV)) is the main source of S(VI), it appears that HONO related enhancement of H2O2 does not significantly affect sulphate because of the predominantly S(IV) limited conditions, except over eastern Asia. Nitrate is also increased via enhanced gaseous HNO3 formation and N2O5 hydrolysis on aerosol particles. Ammonium nitrate is enhanced in ammonia-rich regions but not under ammonia-limited conditions. Furthermore, particle number concentrations are also higher, accompanied by the transfer from hydrophobic to hydrophilic aerosol modes. This implies a significant impact on the particle lifetime and cloud nucleating properties. The HONO induced enhancements of all species studied are relatively strong in winter though negligible in summer. Simulating realistic HONO levels is found to improve the model measurement agreement of sulphate aerosols, most apparent over the US. Our results underscore the importance of HONO for the atmospheric oxidizing capacity and corroborate the central role of cloud chemical processing in S(IV) formation.

HONO↗
NASA NTRS2014

Global and Regional Impacts of HONO on the Chemical Composition of Clouds and Aerosols

Recently, realistic simulation of nitrous acid (HONO) based on the HONO / NOx ratio of 0.02 was found to have a significant impact on the global budgets of HOx (OH + HO2) and gas phase oxidation products in polluted regions, especially in winter when other photolytic sources are of minor importance. It has been reported that chemistry-transport models underestimate sulphate concentrations, mostly during winter. Here we show that simulating realistic HONO levels can significantly enhance aerosol sulphate (S(VI)) due to the increased formation of H2SO4. Even though in-cloud aqueous phase oxidation of dissolved SO2 (S(IV)) is the main source of S(VI), it appears that HONO related enhancement of H2O2 does not significantly affect sulphate because of the predominantly S(IV) limited conditions, except over eastern Asia. Nitrate is also increased via enhanced gaseous HNO3 formation and N2O5 hydrolysis on aerosol particles. Ammonium nitrate is enhanced in ammonia-rich regions but not under ammonia-limited conditions. Furthermore, particle number concentrations are also higher, accompanied by the transfer from hydrophobic to hydrophilic aerosol modes. This implies a significant impact on the particle lifetime and cloud nucleating properties. The HONO induced enhancements of all species studied are relatively strong in winter though negligible in summer. Simulating realistic HONO levels is found to improve the model measurement agreement of sulphate aerosols, most apparent over the US. Our results underscore the importance of HONO for the atmospheric oxidizing capacity and corroborate the central role of cloud chemical processing in S(IV) formation

Global and regional impacts↗
DOE OSTI2019

Monte Carlo Simulation of Borosilicate Glass Dissolution using Molecular Dynamics-Generated Glass Structures

Atomic-scale insights into the dissolution mechanisms of borosilicate glasses are critical to the development of the waste form corrosion models that inform performance assessments of nuclear waste disposal facilities. Monte Carlo (MC) simulations have been instrumental in advancing the state of knowledge of borosilicate glass dissolution; however, all such simulations to date have relied on lattices to represent the amorphous glass structure, thereby potentially introducing artifacts. Therefore, a new approach, referred to as the amorphous MC approach, has been developed whereby glass structures generated from molecular dynamics simulations are used as starting points for MC simulations of glass dissolution. MC simulations of sodium borosilicate glasses that covered a wide compositional range were performed and revealed correlations between dissolution rate and structural features of the glasses. Notably, the lattice MC approach predicted the fraction of tetrahedral boron to have a lesser influence on the dissolution rate than computed with the amorphous MC approach. The lattice MC simulations also overestimated the dissolution rate for a given glass composition. These findings highlight the importance of using truly amorphous structures in MC simulations of glass corrosion.

Kerisit, Sebastien N.↗
NASA NTRS2002

A Statistical Comparison of PSC Model Simulations and POAM Observations

A better knowledge of PSC composition and formation mechanisms is important to better understand and predict stratospheric ozone depletion. Several past studies have attempted to compare modeling results with satellite observations. These comparisons have concentrated on case studies. In this paper we adopt a statistical approach. POAM PSC observations from several Arctic winters are categorized into Type Ia and Ib PSCs using a technique based on Strawa et al. The discrimination technique has been modified to employ the wavelengths dependence of the extinction signal at all wavelengths rather than only at 603 and 10 18 nm. Winter-long simulations for the 1999-2000 Arctic winter have been made using the IMPACT model. These simulations have been constrained by aircraft observations made during the SOLVE/THESEO 2000 campaign. A complete set of winter-long simulations was run for several different microphysical and PSC formation scenarios. The simulations give us perfect knowledge of PSC type (Ia, Ib, or II), composition, especially condensed phase HNO3 which is important for denitrification, and condensed phase H2O. Comparisons are made between the simulation and observation of PSC extinction at 1018 rim versus wavelength dependence, winter-long percentages of Ia and Ib occurrence, and temporal and altitude trends of the PSCs. These comparisons allow us to comment on how realistic some modeling scenarios are.

Strawa, A. W.↗
DOE OSTI2014

A multi-species exchange model for fully fluctuating polymer field theory simulations

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

RidgeAlloy: A high pressure die casting alloy that captures the approaching wave of automotive body sheet scrap

Oak Ridge National Laboratory (ORNL) has recently launched an effort to economically expand the North American aluminum supply chain by designing and developing a new family of Al-Mg-Si-Fe-Mn structural die cast aluminum alloys that can be made from up to 100% mixed 5xxx and 6xxx series automotive post-consumer sheet scrap and do not require heat treatment. The goal is to develop an alloy capable of capturing the approaching scrap wave of aluminum sheet intensive vehicles (in the 2030’s) into integrated structural high pressure die castings, rather than down-cycling these high-grade sheet alloys into non-structural castings. ORNL discovered a significant gap in the commercial thermodynamic databases that were unable to predict the trends of a key primary intermetallic phase as a function of composition. Experiments were performed to correct this gap and to create a unique, corrected quaternary database for Al-Mg-Si-Fe. High throughput computational methods, including solidification simulations, were used to identify a composition volume capable of avoiding this embrittling primary intermetallic phase, even at higher Fe + Si contents. Laboratory scale castings validated the thermodynamic and solidification predictions and resulted in lab-cast alloys with little primary intermetallic, and which met or exceeded structural casting properties requirements for yield strength and ductility. An accelerated demonstration of an HPDC automotive part was conducted in collaboration with two U.S. small businesses. Ingots made from 100% recycled 5xxx and 6xxx series scrap (plus Fe) were used to die cast one variant of this new family of Al-Mg-Si-Fe-Mn alloys (with high Si + Fe content) into a mid-sized HPDC structural-type automotive component. The HPDC alloy demonstration part showed good properties (especially ductility) and good castability for a complex component.

Plotkowski, Alex [ORNL] (ORCID:0000000154718681)↗