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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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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

A pressure correction method for the calculation of compressible chemical reacting flows

A recently developed noniterative method for the solution of the transient fluid flow equations at all speed is extended to handle chemical reacting flows. The species conservation equations are loosely coupled into the predictor/multicorrector sequence of the solution procedure. A split-operator method separates the chemical kinetics terms from the fluid-dynamical terms, as well as an implicit differencing method enhance the numerical stability. The method was applied for turbulent diffusion flame calculations and for the analyses of high pressure, axisymmetric turbulent hypersonic nozzle flows. The diffusion flame results were compared with a similar pressure method for fast chemistry integration scheme without operator-splitting. Simulations of the nozzle flow indicated that the nonideal intermolecular effects must be included in the analysis and design of high pressure hypersonic nozzle.

Chen, Z. J.↗
NASA NTRS1998

Analysis of Aerospike Plume Induced Base-Heating Environment

Computational analysis is conducted to study the effect of an aerospike engine plume on X-33 base-heating environment during ascent flight. To properly account for the effect of forebody and aftbody flowfield such as shocks and to allow for potential plume-induced flow-separation, thermo-flowfield of trajectory points is computed. The computational methodology is based on a three-dimensional finite-difference, viscous flow, chemically reacting, pressure-base computational fluid dynamics formulation, and a three-dimensional, finite-volume, spectral-line based weighted-sum-of-gray-gases radiation absorption model computational heat transfer formulation. The predicted convective and radiative base-heat fluxes are presented.

Wang, Ten-See↗
NASA NTRS1998

Analysis of Linear Aerospike Plume Induced X-33 Base Heating Environment

Computational analysis is conducted to study the effect of an linear aerospike engine plume on the X-33 base-heating environment during ascent flight. To properly account for the freestream-body interaction and to allow for potential plume-induced flow-separation, the thermo-flowfield of the entire vehicle at several trajectory points is computed. A sequential grid-refinement technique is used in conjunction with solution-adaptive, patched, and embedded grid methods to limit the model to a manageable size. The computational methodology is based on a three-dimensional, finite-difference, viscous flow, chemically reacting, pressure-based computational fluid dynamics formulation, and a three-dimensional, finite-volume, spectral-line based weighted-sum-of-gray-gases absorption, computational radiation heat transfer formulation. The computed forebody and afterbody surface pressure coefficients and base pressure characteristic curves are compared with those of a cold-flow test. The predicted convective and radiative base-heat fluxes, the effect of base-bleed, and the potential of plume-induced flow separation are presented.

Wang, Ten-See↗
NASA NTRS1999

Special Diagnostics

This section contains a number of special diagnostics that are designed to examine certain mechanisms. Section 1 reports on the method used to test the photochemical partitioning in the models. Sections 2 and 3 represent efforts to examine the model calculated production and removal rates for ozone and how the values are combined with transport rates in the models to produce the simulated ozone distributions. Sections 4 and 5 concentrate on polar processes including the dynamics aspect of vortex confinement and the chemical aspects of chlorine activation.

Ko, Malcolm K. W.↗
NASA NTRS2003

Photochemical Studies of Chemistry in the Outer Solar System

The goal of the proposed science investigation is to gain a quantitative understanding of chemical processes and their coupling with atmospheric dynamics in the reducing atmospheres of the outer solar system, with a particular focus on Infrared Space Observatory (ISO) observations and future experiments such as the Cassini Mission to Saturn and Titan. The proposed work is divided into two related tasks. We have carried out a systematic comparison between atmospheric models for every giant planet and Titan, which employ a consistent set of photochemical reactions. Combined with recent observations of hydrocarbon species by ISO, this can provide the most rigorous test of our current understanding of the photochemistry of hydrocarbon in the outer solar system. The emphasis will be on the methyl radical (CH3), first detected by IS0 in the atmospheres of Saturn and Neptune (Bezard et al. 1998). CH3 is one of the most important radicals in the hydrocarbon photochemistry because it is the primary product of methane photolysis and plays an essential role in forming C2H6, the most abundant and stable C2 species. A fundamental understanding of the distribution of CH3 provides unique insights into the chemistry of hydrocarbons as well as comparative planetology.

Yung, Yuk L.↗
NASA NTRS2006

Loci-STREAM Version 0.9

Loci-STREAM is an evolving computational fluid dynamics (CFD) software tool for simulating possibly chemically reacting, possibly unsteady flows in diverse settings, including rocket engines, turbomachines, oil refineries, etc. Loci-STREAM implements a pressure- based flow-solving algorithm that utilizes unstructured grids. (The benefit of low memory usage by pressure-based algorithms is well recognized by experts in the field.) The algorithm is robust for flows at all speeds from zero to hypersonic. The flexibility of arbitrary polyhedral grids enables accurate, efficient simulation of flows in complex geometries, including those of plume-impingement problems. The present version - Loci-STREAM version 0.9 - includes an interface with the Portable, Extensible Toolkit for Scientific Computation (PETSc) library for access to enhanced linear-equation-solving programs therein that accelerate convergence toward a solution. The name "Loci" reflects the creation of this software within the Loci computational framework, which was developed at Mississippi State University for the primary purpose of simplifying the writing of complex multidisciplinary application programs to run in distributed-memory computing environments including clusters of personal computers. Loci has been designed to relieve application programmers of the details of programming for distributed-memory computers.

Wright, Jeffrey↗
NASA NTRS2015

Overview of Global/Regional Models Used to Evaluate Tropospheric Ozone in North America

Ozone (O3) is an important greenhouse gas, toxic pollutant, and plays a major role in atmospheric chemistry. Tropospheric O3 which resides in the planetary boundary layer (PBL) is highly reactive and has a lifetime on the order of days, however, O3 in the free troposphere and stratosphere has a lifetime on the order of weeks or months. Modeling O3 mixing ratios at and above the surface is difficult due to the multiple formation/destruction processes and transport pathways that cause large spatio-temporal variability in O3 mixing ratios. This talk will summarize in detail the global/regional models that are commonly used to simulate/predict O3 mixing ratios in the United States. The major models which will be focused on are the: 1) Community Multi-scale Air Quality Model (CMAQ), 2) Comprehensive Air Quality Model with Extensions (CAMx), 3) Goddard Earth Observing System with Chemistry (GEOS-Chem), 4) Real Time Air Quality Modeling System (RAQMS), 5) Weather Research and Forecasting/Chemistry (WRF-Chem) model, National Center for Atmospheric Research (NCAR)'s Model for OZone And Related chemical Tracers (MOZART), and 7) Geophysical Fluid Dynamics Laboratory (GFDL) AM3 model. I will discuss the major modeling components which impact O3 mixing ratio calculations in each model and the similarities/differences between these models. This presentation is vital to the 2nd Annual Tropospheric Ozone Lidar Network (TOLNet) Conference as it will provide an overview of tools, which can be used in conjunction with TOLNet data, to evaluate the complex chemistry and transport pathways controlling tropospheric O3 mixing ratios.

Mixing Ratios↗
DOE OSTI2022

Possibilities and Limitations of Kinematically Identifying Stars from Accreted Ultra-faint Dwarf Galaxies

Abstract The Milky Way has accreted many ultra-faint dwarf galaxies (UFDs), and stars from these galaxies can be found throughout our Galaxy today. Studying these stars provides insight into galaxy formation and early chemical enrichment, but identifying them is difficult. Clustering stellar dynamics in 4D phase space ( E , L z , J r , J z ) is one method of identifying accreted structure that is currently being utilized in the search for accreted UFDs. We produce 32 simulated stellar halos using particle tagging with the Caterpillar simulation suite and thoroughly test the abilities of different clustering algorithms to recover tidally disrupted UFD remnants. We perform over 10,000 clustering runs, testing seven clustering algorithms, roughly twenty hyperparameter choices per algorithm, and six different types of data sets each with up to 32 simulated samples. Of the seven algorithms, HDBSCAN most consistently balances UFD recovery rates and cluster realness rates. We find that, even in highly idealized cases, the vast majority of clusters found by clustering algorithms do not correspond to real accreted UFD remnants and we can generally only recover 6% of UFDs remnants at best. These results focus exclusively on groups of stars from UFDs, which have weak dynamic signatures compared to the background of other stars. The recoverable UFD remnants are those that accreted recently, z accretion ≲ 0.5. Based on these results, we make recommendations to help guide the search for dynamically linked clusters of UFD stars in observational data. We find that real clusters generally have higher median energy and J r , providing a way to help identify real versus fake clusters. We also recommend incorporating chemical tagging as a way to improve clustering results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Technical note: A modified formulation of dynamic energy budget theory for faster computation of biological growth

Abstract. The mass conservation equation in the presence of boundary fluxes and chemical reactions from non-equilibrium thermodynamics is used to derive a modified dynamic energy budget (mDEB) model. Compared to the standard dynamic energy budget (sDEB) model (Kooijman, 2009), this modified formulation does not place the dilution effect in the mobilization kinetics of reserve biomass, and it maintains the partition principle for reserve mobilization dynamics for both linear and non-linear kinetics. Overall, the mDEB model shares most features with the sDEB model. However, for biological growth that requires multiple nutrients, the mDEB model is computationally much more efficient by not requiring numerical iterations for obtaining the specific growth rate. In an example of modeling the growth of Thalassiosira weissflogii in a nitrogen-limiting chemostat, the mDEB model was found to have almost the same accuracy as the sDEB model while requiring almost half of the computing time of the sDEB model. Since the sDEB model has been successfully applied in numerous studies, we believe that the mDEB model can help improve the modeling of biological growth and the associated ecosystem processes in various contexts.

Tang, Jinyun↗
DOE OSTI2020

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Initial atomistic-level radiation damage in chemically reactive materials is thought to induce reaction cascades that can result in undesirable degradation of macroscale properties. Ensembles of quantum-based molecular dynamics (QMD) simulations can accurately predict these cascades, but extracting chemical insights from the many underlying trajectories is a labor-intensive process that can require substantial a priori intuition. We develop here a general and automated graph-based approach to extract all chemically distinct structures sampled in QMD simulations and apply our approach to predict primary radiation damage of polydimethylsiloxane (PDMS), the main constituent of silicones. A postprocessing protocol is developed to identify underlying polymer backbone structures as connected components in QMD trajectories. Furthermore, these backbones form a repository of radiation-damaged structures. A scheme for extracting and updating a library of isomorphically distinct structures is proposed to identify the spanning set and aid chemical interpretation of the repository. The analyses are applied to ensembles of cascade QMD simulations in which the four element types in PDMS are selectively excited in primary knock-on atom events. Our approach reveals a much higher degree of combinatorial complexity in this system than was inferred through radiolysis experiments. Probabilities are extracted for radiation-induced network changes including formation of branch points, carbon linkages, cycles, bond scissions, and carbon uptake into the Si–O siloxane backbone network. The general analysis framework presented here is readily extendable to modeling chemical degradation of other polymers and molecular materials and provides a basis for future quantum-informed multiscale modeling of radiation damage.

36 MATERIALS SCIENCE↗
NASA NTRS2004

[Using Molecular Simulations to Understand Complex Nanoscale Dynamic Phenomena in Polymer Solutions]

The first half of the project concentrated on molecular simulation studies of the translocation of model molecules for single-stranded DNA through a nanosized pore. This has resulted in the publication, Translocation of a polymer chain across a nanopore: A Brownian dynamics simulation study, by Pu Tian and Grant D. Smith, JOURNAL OF CHEMICAL PHYSICS VOLUME 119, NUMBER 21 1 DECEMBER 2003, which is attached to this report. In this work we carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient) designed to mimic an electrostatic field. The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient). We focused on the latter case in our studies. Calculation of radius of gyration of the translocating chain at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tube-like pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied. Attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Smith, Grant↗
DOE OSTI2024

Chemical Doppelgangers in GALAH DR3: The Distinguishing Power of Neutron-capture Elements among Milky Way Disk Stars

The observed chemical diversity of Milky Way stars places important constraints on Galactic chemical evolution and the mixing processes that operate within the interstellar medium. Recent works have found that the chemical diversity of disk stars is low. For example, the Apache Point Observatory Galactic Evolution Experiment (APOGEE) "chemical doppelganger rate," or the rate at which random pairs of field stars appear as chemically similar as stars born together, is high, and the chemical distributions of APOGEE stars in some Galactic populations are well-described by two-dimensional models. However, limited attention has been paid to the heavy elements (Z > 30) in this context. In this work, we probe the potential for neutron-capture elements to enhance the chemical diversity of stars by determining their effect on the chemical doppelganger rate. We measure the doppelganger rate in GALactic Archaeology with HERMES DR3, with abundances rederived using The Cannon, and find that considering the neutron-capture elements decreases the doppelganger rate from ~2.2% to 0.4%, nearly a factor of 6, for stars with –0.1 < [Fe/H] < 0.1. While chemical similarity correlates with similarity in age and dynamics, including neutron-capture elements does not appear to select stars that are more similar in these characteristics. Our results highlight that the neutron-capture elements contain information that is distinct from that of the lighter elements and thus add at least one dimension to Milky Way abundance space. This work illustrates the importance of considering the neutron-capture elements when chemically characterizing stars and motivates ongoing work to improve their atomic data and measurements in spectroscopic surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Machine learning prediction of glass transition temperature of conjugated polymers from chemical structure

Predicting the glass transition temperature (T g ) is of critical importance as it governs the thermomechanical performance of conjugated polymers (CPs). Here, we report a predictive modeling framework to predict T g of CPs through the integration of machine learning (ML), molecular dynamics (MD) simulations, and experiments. With 154 T g data collected, an ML model is developed by taking simplified “geometry” of six chemical building blocks as molecular features, where side-chain fraction, isolated rings, fused rings, and bridged rings features are identified as the dominant ones for T g . MD simulations further unravel the fundamental roles of those chemical building blocks in dynamical heterogeneity and local mobility of CPs at a molecular level. The developed ML model is demonstrated for its capability of predicting T g of several new high-performance solar cell materials to a good approximation. The established predictive framework facilitates the design and prediction of T g of complex CPs, paving the way for addressing device stability issues that have hampered the field from developing stable organic electronics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Driving energetically unfavorable dehydrogenation dynamics with plasmonics

Nanoparticle surface structure and geometry generally dictate where chemical transformations occur, with higher chemical activity at sites with lower activation energies. Here, we show how optical excitation of plasmons enables spatially modified phase transformations, activating otherwise energetically unfavorable sites. We have designed a crossed-bar Au-PdH x antenna-reactor system that localizes electromagnetic enhancement away from the innately reactive PdH x nanorod tips. Using optically coupled in situ environmental transmission electron microscopy, we track the dehydrogenation of individual antenna-reactor pairs with varying optical illumination intensity, wavelength, and hydrogen pressure. Our in situ experiments show that plasmons enable new catalytic sites, including dehydrogenation at the nanorod faces. Molecular dynamics simulations confirm that these new nucleation sites are energetically unfavorable in equilibrium and only accessible through tailored plasmonic excitation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical and bonding analysis of liquids using liquid cell electron microscopy

Liquid cell transmission electron microscopy (TEM) has become an essential tool for studying the structure and properties of both hard and soft condensed-matter samples, as well as liquids themselves. Liquid cell sample holders, often consisting of two thin window layers separating the liquid sample from the high vacuum of the microscope column, have been designed to control in situ conditions, including temperature, voltage/current, or flow through the window region. While high-resolution and time-resolved TEM imaging probes the structure, shape, and dynamics of liquid cell samples, information about the chemical composition and spatially resolved bonding is often difficult to obtain due to the liquid thickness, the window layers, the holder configuration, or beam-induced radiolysis. Here, we review different approaches to quantitative liquid cell electron microscopy, including recent developments to perform energy-dispersive x-ray and electron energy-loss spectroscopy experiments on samples in a liquid environment or the liquid itself. We also cover graphene liquid cells and other ultrathin window layer holders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Analysis and design of a capsule landing system and surface vehicle control system for Mars exporation

The problems related to the design and control of a mobile planetary vehicle to implement a systematic plan for the exploration of Mars were investigated. Problem areas receiving attention include: vehicle configuration, control, dynamics, systems and propulsion; systems analysis; navigation, terrain modeling and path selection; and chemical analysis of specimens. The following specific tasks were studied: vehicle model design, mathematical modeling of dynamic vehicle, experimental vehicle dynamics, obstacle negotiation, electromechanical controls, collapsibility and deployment, construction of a wheel tester, wheel analysis, payload design, system design optimization, effect of design assumptions, accessory optimal design, on-board computer subsystem, laser range measurement, discrete obstacle detection, obstacle detection systems, terrain modeling, path selection system simulation and evaluation, gas chromatograph/mass spectrometer system concepts, chromatograph model evaluation and improvement and transport parameter evaluation.

Frederick, D. K.↗