Search NASA⌕ Search

SEARCH · Search NASA

Results for “Multi- Component”

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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Parallel Grand-Canonical Monte Carlo (ParaGrandMC) User’s Manual Version 2.0

This manual describes the commands and command line options for the Parallel Grand Canonical Monte Carlo version 2.0 (ParaGrandMC.2.0) simulation code. This is a highly scalable parallel FORTRAN 2003 code for simulating the thermodynamic evolution of materials at the atomic level, and predicting their thermodynamic state, phase diagram, chemical composition and mechanical properties. The code is specifically designed to simulate multi-component alloy systems, predict solid-state phase transformations such as austenite-martensite transformations, precipitate formation, recrystallization, capillary effects at interfaces, surface absorption, etc., which can aid the design of novel metallic alloys. While the software is mainly tailored for modeling metal alloys, it can also be used for other types of solid-state systems, and to some degree for liquid or gaseous systems, including multiphase systems forming solid-liquid-gas interfaces. In addition to performing Monte Carlo (MC) simulations, the code can also perform Molecular Dynamics (MD) and Langevin Dynamics (LD) simulations, which can be combined and interchanged with MC for faster and more efficient system evolution. A detailed description of the MC part of the code is provided in the NASA ParaGrandMC report: NASA/CR–2016-219202; http://www.sti.nasa.gov.

High performance computing↗
NASA NTRSDate not supplied

Adaptative Site Management for a 115 Acre Chlorinated Solvent Plume with Two Separate Source Areas at Kennedy Space Center, Florida

Background/Objectives. During Resource Conservation and Recovery Act (RCRA) Facility Investigation (RFI) activities, Geosyntec delineated a chlorinated volatile organic compound (CVOC) plume at the National Aeronautics and Space Administration’s (NASA’s) Vehicle Assembly Building (VAB) area located at KSC, Florida. The RFI activities identified an approximate 115-acre dissolved plume (primarily vinyl chloride) and a trichloroethene (TCE) source area in an active aerospace complex that is surrounded by sensitive wetland/waterbodies. Due to the size of the impacted area, the Corrective Measure Design included a multi-component strategy: (i) address the source area via bioremediation; (ii) protect sensitive wetlands from impacted groundwater discharge via biosparging; and (iii) Long Term Monitoring (LTM) of the remaining dissolved plume. After the Corrective Measures implementation (CMI), NASA and Geosyntec worked with Florida Department of Environmental Protection (FDEP) to implement an adaptive site management for the complex, 115-acre site outside of the traditional RCRA process. The adaptive site management approach relied on performing supplemental assessments and implementing Interim Measures (IMs) to further assess and implement remedies over time while working within site and budget constraints, with an overall goal of achieving enough mass reduction to transition the entire site to LTM and eventually achieve site closure. Approach/Activities. After the biosparge barrier was operational and bioremediation within the source area (referred to as Hot Spot 1) achieved the Corrective Action Objective (CAO), supplemental assessment of the area between Hot Spot 1 and the biosparge barrier was performed. The conceptual site model was updated using the supplemental assessment results and an air sparge system IM was designed to treat an approximate 1.2 acre area (referred to as Hot Spot 2). After installation of the air sparge system, supplemental assessment within the remainder of the 115-acre dissolved plume was performed and a second TCE source area was identified. The TCE source area and associated areas with elevated CVOC concentrations (referred to as Hot Spot 3) were delineated and a bioremediation IM was implemented. Also, the downgradient impacts from Hot Spot 3 were adjacent to a sensitive waterbody, and negotiations with the FDEP allowed the area to be monitored using LTM. Results/Lessons Learned. The performance of supplemental assessment activities and implementation of remedial alternatives as IMs allowed NASA to successfully address groundwater impacts over time, while working within the FDEP regulatory framework. The implementation of the CMI and multiple IMs has achieved the following goals: (i) the biosparge barrier has mitigated the potential discharge of impacted groundwater to an adjacent wetland; (ii) enhanced bioremediation within Hot Spot 1 achieved the CAO within 2 years and transitioned the area into LTM; (iii) operation of an air sparge system within Hot Spot 2 removed TCE as a constituent of concern and contributed to a reduction (approximately 43%) in the impacted groundwater area outside the air sparge treatment area (plume collapse); and (iv) bioremediation within Hot Spot 3 removed approximately 80% of the CVOC mass and contributed to a reduction (approximately 47%) in the impacted groundwater area outside the bioremediation IM treatment area. Overall, the adaptive approach is protecting the sensitive water bodies surrounding the complex site and reducing the area of impacted groundwater, which is moving the entire site towards LTM.

Rebecca C Daprato↗
NASA NTRSDate not supplied

Ab-Initio Study of Stacking Fault Segregation Behavior in Ni-based Superalloys at High Temperatures

Ni-based superalloys demonstrate extraordinary creep properties compared to traditional metallic systems due to the formation of L12 (γ’) precipitates. Despite experimental evidence of alloying element segregation to the stacking faults, prior ab-initio efforts indicated repulsion of Nb from superlattice intrinsic stacking faults (SISFs) . Due to the importance of this element in key strengthening mechanisms, we developed a new technique to account for multi-component segregation behavior at temperature combining ab-initio molecular dynamics (AIMD) and Monte-Carlo (MC) simulations. Using this technique, we replicated experimentally observed segregation behavior of Nb, Co, and Ti to the SISF in L12 (Figure 1). Furthermore, we investigated the co-segregation behaviors of individual pairs of alloying elements to determine the interaction effects which lead to this segregation behavior in the full alloy system. By simulating the reduced-chemistry models using our approach, we reconciled previous ab-initio calculations demonstrating repulsion of Nb from the SISF and the experimentally observed segregation behavior.

Molecular Dynamics↗
NASA NTRSDate not supplied

New Development Activities at NASA Ames in Reusable TPS Materials

Over the last few years, new activities in rapid, low-cost access to low-earth orbit (LEO) and hypersonic flight have refreshed interest in reusable thermal protection systems (RTPS) that have not had broad application since the Space Shuttle era. Development of novel systems having a greater consideration of full cycle cost (lower cost raw materials, manufacturing, integration, and refurbishment) in addition to improved performance are needed to enable this new generation of space flight. NASA Ames has a long history of RTPS development including invention of flexible blankets such as Advanced Flexible Reusable Surface Insulation (AFRSI), rigid ceramic tiles like Fibrous Refractory Composite Insulation (FRCI) and Alumina Enhanced Thermal Barrier (AETB), and multi-component systems like Toughened Uni-piece Fibrous Reinforced Oxidation-resistant Composite (TUFROC). In much more recent times, NASA Ames is supporting the growing commercial space field through internal research and development efforts for high-risk low TRL materials and collaboration with commercial partners including technology transfer. This talk will discuss the current development efforts that span broadly from updating legacy insulating systems with modern raw materials and processes to totally novel designs for heat pipes with various low-TRL activities in between. It will also discuss Ames’ recent re-investment in experimental capabilities to enable characterization and material testing.

Reusable thermal protection materials↗
NASA NTRSDate not supplied

New Development Activities at NASA Ames in Reusable TPS Materials

Over the last few years, new activities in rapid, low-cost access to low-earth orbit (LEO) and hypersonic flight have refreshed interest in reusable thermal protection systems (RTPS) that have not had broad application since the Space Shuttle era. Development of novel systems having a greater consideration of full cycle cost (lower cost raw materials, manufacturing, integration, and refurbishment) in addition to improved performance are needed to enable this new generation of space flight. NASA Ames has a long history of RTPS development including invention of flexible blankets such as Advanced Flexible Reusable Surface Insulation (AFRSI), rigid ceramic tiles like Fibrous Refractory Composite Insulation (FRCI) and Alumina Enhanced Thermal Barrier (AETB), and multi-component systems like Toughened Uni-piece Fibrous Reinforced Oxidation-resistant Composite (TUFROC). In much more recent times, NASA Ames is supporting the growing commercial space field through internal research and development efforts for high-risk low TRL materials and collaboration with commercial partners including technology transfer. This talk will discuss the current development efforts that span broadly from updating legacy insulating systems with modern raw materials and processes to totally novel designs for heat pipes with various low-TRL activities in between. It will also discuss Ames’ recent re-investment in experimental capabilities to enable characterization and material testing.

Reusable thermal protection materials↗
NASA NTRSDate not supplied

Reusable TPS Materials Development Activities at NASA Ames

Recent developments in low-cost access to low-earth orbit (LEO) and hypersonic flight are driving renewed demand in reusable thermal protection systems (RTPS) that have not had broad application since the Space Shuttle era. Modern systems will need to consider full cycle cost (lower cost raw materials, manufacturing, integration, and refurbishment) in addition to improved performance to enable this new generation of space flight. NASA Ames Research Center (ARC) has a long history of RTPS development including modern state-of-the-art materials like Alumina Enhanced Thermal Barrier (AETB), and multi-component systems like Toughened Uni-piece Fibrous Reinforced Oxidation-resistant Composite (TUFROC). Now, ARC is supporting the growing commercial space field through internal research and development efforts for high-risk low TRL materials and collaboration with commercial partners including technology transfer. This talk will discuss the current development efforts at ARC that span updating legacy insulating systems with modern raw materials and processes to totally novel designs for heat pipes with various low-TRL activities in between. It will also discuss Ames’ recent re-investment in experimental capabilities to enable characterization and material testing.

Adam Caldwell↗
DOE OSTI2017

Expression of enzymes in yeast for lignocellulose derived oligomer CBP

The present invention provides a multi-component enzyme system that hydrolyzes hemicellulose oligomers from hardwood which can be expressed, for example, in yeast such as Saccharomyces cerevisiae. In some embodiments, this invention provides for the engineering of a series of biocatalysts combining the expression and secretion of components of this enzymatic system with robust, rapid xylose utilization, and ethanol fermentation under industrially relevant process conditions for consolidated bioprocessing. In some embodiments, the invention utilizes co-cultures of strains that can achieve significantly improved performance due to the incorporation of additional enzymes in the fermentation system.

09 BIOMASS FUELS↗
DOE OSTI2017

Biological Small Angle Scattering: Techniques, Strategies and Tips

This book provides a clear, comprehensible and up-to-date description of how Small Angle Scattering (SAS) can help structural biology researchers. SAS is an efficient technique that offers structural information on how biological macromolecules behave in solution. SAS provides distinct and complementary data for integrative structural biology approaches in combination with other widely used probes, such as X-ray crystallography, Nuclear magnetic resonance, Mass spectrometry and Cryo-electron Microscopy. The development of brilliant synchrotron small-angle X-ray scattering (SAXS) beam lines has increased the number of researchers interested in solution scattering. SAS is especially useful for studying conformational changes in proteins, highly flexible proteins, and intrinsically disordered proteins. Small-angle neutron scattering (SANS) with neutron contrast variation is ideally suited for studying multi-component assemblies as well as membrane proteins that are stabilized in surfactant micelles or vesicles. SAS is also used for studying dynamic processes of protein fibrillation in amyloid diseases, and pharmaceutical drug delivery. The combination with size-exclusion chromatography further increases the range of SAS applications.The book is written by leading experts in solution SAS methodologies. The principles and theoretical background of various SAS techniques are included, along with practical aspects that range from sample preparation to data presentation for publication. Topics covered include techniques for improving data quality and analysis, as well as different scientific applications of SAS. With abundant illustrations and practical tips, we hope the clear explanations of the principles and the reviews on the latest progresses will serve as a guide through all aspects of biological solution SAS.The scope of this book is particularly relevant for structural biology researchers who are new to SAS. Advanced users of the technique will find it helpful for exploring the diversity of solution SAS methods and applications.

Chaudhuri, Barnali↗
DOE OSTI2018

Casting Aluminum Alloys: Their Physical and Mechanical Metallurgy

The follow up to the fall 2007 work on the structure, properties, thermal resistance, corrosion and fatigue of aluminum alloys in industrial manufacturing, discusses findings from the past decade, including sections on new casting alloys, novel casting technologies, and new methods of alloys design. The book also includes other hot topics, such as the implementation of computational technologies for the calculation of phase equilibria and thermodynamic properties of alloys, the development of software for calculation of diffusion processes in aluminum alloys, computational modeling of solidification microstructure and texture evolution of multi-component aluminum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Reduction of Stored NOx with CO/H2 and Hydrocarbons: A Spatial Resolution Analysis

Lean NOx traps (LNT) are multi-function multi-component catalysts which operate in an integral and transient reactor mode to reduce NOx in the exhaust from diesel or lean-burn gasoline engines. This chapter addresses the regeneration phase of the LNT operation, discussing various types of reductants and reactions involved. We describe how reductants of different reactivity influence catalyst functions, reactions, and overall regeneration efficiency. The presented examples highlight the importance of understanding the spatial and temporal development of key reactions and their interplay to rationalize the global performance of practical LNTs which are generally honeycomb-shaped ceramic monoliths. The emphasis is on explaining global NOx removal performance (i.e., activity and selectivity) based on the insights gained through spatially resolved techniques, including initial distribution and redistribution of stored NOx; oxygen storage and reduction; transformation of feed reductants; and formation and utilization of reduction intermediates. Pathways leading to N2O and NH3 byproduct formation as well as mitigation strategies are also discussed.

Choi, Jae-Soon↗
DOE OSTI2017

Species Separation and Other Kinetic Effects at Shock Wave Fronts in Plasma Mixtures Assessed using Molecular Dynamics

The propagation of a shock through a binary plasma mixture of hydrogen isotopes is simulated with molecular dynamics (MD) and a multispecies continuum hydrodynamics model. Separation of the two species due to their mass difference is observed at the shock front in both simulations. We analyze the shock structure in detail to determine which aspects of the wave propagation and shock profile obey single-fluid hydrodynamics and which require multi-component hydrodynamics with Fickian and barodiffusion. In order to reduce possible sources of uncertainty due to transport models used in the continuum simulations, we have performed separate, equilibrium MD simulations which verify the accuracy of the recently proposed Kinetic Molecular Dynamics (KMD) viscosity model, even at the relatively cold pre-shock temperature of 1 eV. We find the post-shock temperature and density are generally consistent between continuum and atomic-scale calculations, but the MD simulations predict a significantly larger thickness of the leading light-ion shock front, with some associated differences in the species separation. We analyze the shape and anisotropy of the MD velocity distributions in detail and compute the electric field at the shock interface from both the MD and continuum simulations. We find that the continuum hydrodynamics calculation captures the major features of the electric fi eld through the electron pressure term in the barodiffusion model and conclude that the differences observed in the shock structures from the two simulations arise largely from non-Maxwellian effects in the longitudinal velocities (the velocities in the direction that the shock propagates) that are not captured in the hydrodynamic simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Impact of Ethanol additions on Autoignition Characteristics of a Full Boiling Range Gasoline and its Surrogates at Advanced Engine Conditions

Ethanol is widely blended into commercial gasolines, as an oxygenate to mitigate pollutant formation, as well as an octane enhancer to improve knock resistance. Ethanol can also facilitate the use of lower-grade, or less-refined gasoline in modern internal combustion (IC) engines. However, the chemical kinetic interactions of ethanol with petroleum-based gasoline are not well understood, especially towards autoignition propensity over a range of conditions. These interactions are critical for improving knock resistance, as well as towards performance in low temperature combustion schemes, such as gasoline compression ignition. This study investigates the chemical kinetic interactions of ethanol with a full boiling range gasoline, where blending ratios of 0 to 30 vol./vol. are covered. A mid-octane range (Anti Knock Index 91.5) Fuels for Advanced Combustion Engines gasoline is employed, while a variety of multi-component surrogate blends are also studied. Autoignition data are acquired within a rapid compression machine at temperature, pressure, and fuel loading conditions representative of advanced IC engines. Changes in low-temperature behavior, including first-stage ignition times and extents of low temperature heat release, as well as main ignition times are quantified for the neat fuels and the ethanol-blended fuels. A recently-updated, detailed chemical kinetic model for the gasoline surrogates is used to interpret the measurements, and better understand the kinetic pathways.

autoignition↗
DOE OSTI2020

Fuel Property-Informed Process Design for the Direct Catalytic Conversion of Cellulosics

The direct catalytic conversion of cellulosics (DC3) with supercritical methanol presents a promising pathway to completely solubilize woody biomass and produce >60% mass yield of C2-C6 oxygenates for light duty vehicle applications. Although the oxygenate composition can be tuned by modifying catalyst and process conditions, limited efforts to date have examined DC3 fuel properties for light duty fuel applications to iteratively inform conversion process design. In this work, we designed and evaluated multi-component surrogate bioblendstocks that represent major DC3 light oxygenates and refined catalyst formulations and distillation parameters to improve the resulting light duty fuel quality. Surrogate design for this novel fuel production pathway was based on a preliminary product slate that was systematically adjusted to determine impacts on fuel properties of interest including heating value, oxidative stability, and heat of vaporization, among others. The resulting predictions and measurements of these surrogates were then used to inform improvement of conversion process, and specifically, reformulation of the catalyst which resulted in production of a higher energy density fuel product primarily comprised of saturated alcohols. Fuel testing outcomes also informed downstream oxygenate separations requirements. This resulted in the production of a promising DC3 light-duty fuel blendstock with >15% greater energy density relative to ethanol, while maintaining high octane number and octane sensitivity.

BIOMASS FUELS↗
DOE OSTI2020

Process Heating Assessments Using DOE’s Manufacturing Energy Assessment Software for Utility Reduction (MEASUR) Tool Suite

Process heating is the most energy-intensive manufacturing process for most sectors of industry. To quantify energy savings from various energy conservation measures, the Department of Energy (DOE) sponsored the development of the Process Heating Assessment and Survey Tool (PHAST) and similar tools for other industrial systems in the early 2000s. It has been used extensively in the Save Energy Now Program’s Energy Savings Assessments and the Better Plants Program’s In-Plant Trainings. Since the initial development of the legacy tools, both computer operating systems and software development have evolved significantly. Thus, DOE has invested in the modernization of PHAST and other legacy software tools to create the Manufacturing Energy Assessment Software for Utility Reduction (MEASUR) tool suite. MEASUR offers a collection of software tools that can aid manufacturing facilities in improving the efficiency of energy systems and equipment (specifically pumps, fans, steam, and process heating) and in conducting “Energy Treasure Hunts”. Eventually, the tool will also add compressed air and process cooling systems. The Process Heating Assessment (PHA) module of MEASUR is an upgrade of the PHAST tool. PHA provides the means to model fuel-fired, steam-based, and electric process heating systems, covering process heating for most industrial plants in manufacturing sector. It also includes several key upgrades, including the ability to consider multi-component charge loads and account for several different areas of energy losses. The new tool includes a comprehensive flue gas calculator to quantify available heat and heat loss for various gaseous, liquid, and solid fuels and new heat loss calculators. It generates a report and a dynamic Sankey diagram to show the energy consumption in various areas of energy use. MEASUR has significantly improved the user experience by adopting a modern software design. This paper details the structure and workflow of PHA and presents a real-world case study to demonstrate energy savings quantification and MEASUR’s outstanding reporting capabilities.

Nimbalkar, Sachin U.↗
DOE OSTI2021

Gamma Radiolysis of Biphasic Acetohydroxamic Acid (AHA) Solvent Systems

Acetohydroxamic acid (AHA) has been proposed as a substitute for uranium(IV) and hydrazine as a plutonium complexant and neptunium reductant for simplified, single-cycle used nuclear fuel reprocessing flowsheets. However, the chemical behavior of AHA in an intense multi-component radiation field is poorly understood, especially under representative biphasic reprocessing solvent system conditions. In response to this critical knowledge gap, this study has investigated the gamma radiolytic integrity of AHA in aqueous nitric solutions in contact with an organic phase, comprising current and future reprocessing ligands (TBP, DEHBA, and DEHiBA) dissolved in n-dodecane diluent. Our data show negligible effect of the organic phase on the radiolytic behavior of AHA compared to complementary single-phase experiments.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2022

Coupling subsurface and above-surface models for optimizing the design of borefields and district heating and cooling systems in the presence of varying water-table depth. In: Proceedings, 46th Workshop on Geothermal Reservoir Engineering

Dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes, without flow of groundwater. On the other hand, detailed simulation tools for subsurface heat and mass transfer exist, but these fall short in simulating above-surface energy systems. To support the design and operation of such systems, we have developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the ground. For the first, we use the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, we use the TOUGH simulator. TOUGH can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. In previous work, we described the coupling of these software packages, including how time-dependent boundary conditions for the borehole walls are synchronized for use in Modelica and TOUGH. We verified that the coupled Modelica/TOUGH code produced consistent results with the original Modelica code for an idealized problem in which heat transfer was purely by conduction in a uniform geologic medium. Here, we examine less idealized problems for which TOUGH’s advanced capabilities for modeling fluid flow are required. The first problem has a shallow vadose zone, and the second problem has a thicker vadose zone with a water-table depth that varies in time, which requires a fine vertical grid discretization for the TOUGH model.

Doughtry, Christine↗
DOE OSTI2021

Radiolytic evaluation of acetohydroxamic acid (AHA) under biphasic (n-dodecane and TBP/DEHBA/DEHiBA) used nuclear fuel reprocessing conditions

Acetohydroxamic acid (AHA) has been proposed as a substitute for uranium(IV) and hydrazine as a plutonium complexant and neptunium reductant for simplified, single-cycle used nuclear fuel reprocessing flowsheets. However, the chemical behavior of AHA in an intense multi-component radiation field is poorly understood, especially under representative biphasic reprocessing solvent system conditions. In response to this critical knowledge gap, this study has investigated the gamma radiolytic integrity of AHA in aqueous nitric solutions in contact with an organic phase, comprising current and future reprocessing ligands (TBP, DEHBA, and DEHiBA) dissolved in n-dodecane diluent. Our data show negligible effect of the organic phase on the radiolytic behavior of AHA compared to complementary single-phase experiments.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗