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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

MCNP6 Source Primer: Release 1.0

This document contains examples of MCNP general source usage to support the MCNP6 User’s Manual. The examples range from basic to advanced sources with different applications. There are also examples of how MCNP can fail and warnings for the users to look for at the output to ensure proper results are being created. The overall aim of this document is to provide solid examples of how to define sources with MCNP as well as how to verify the sources are setup properly. The reasoning for needing such complex sources is not discussed in the present work. Also, this document is not meant to be exhaustive of every MCNP source option and combinations of source options possible. However, it is intended to frequently update this document with new source examples provided by users. Please feel free to contact the MCNP6 development team to learn about how to submit a new or updated source example. Please include “General Sources Primer” in the subject line to route the request to the appropriate developers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Ethanol to Para-xylene via Methyl Benzaldehyde

Para-xylene is an intermediate compound to several valuable commodity chemicals including polyethylene terephthalate (PET) and currently produced from fossil feedstock through a complex sequence of steps utilizing energy intensive process. Recent work from PNNL has demonstrated the conversion of ethanol produced from waste feedstocks such as municipal solid waste to para-xylene via simple three step process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Aspects of the mechanisms of smoke generation by burning materials

An investigation of smoke generation during the burning of natural and synthetic solid materials (relevant to fire safety problems), under simulated fire conditions, is presented. Smoke formation mechanisms, including flaming and nonflaming combustion, are reviewed, and the complex physical, chemical, and electrical processes, important in smoke particulate production, are identified. With reference to the smoke formation mechanisms, measured experimental data are discussed, and include effects of ventilation gas temperature, dependence on material composition, and chemical analysis of smoke particulates. Significant differences in smoke characteristics are observed between flaming and nonflaming conditions, which is attributed to specific differences in controlling mechanisms and resultant ways leading to particulate formation. The effects of polymer substrate properties and effects of additives for a given substrate on smoke properties are also discussed in terms of basic processes. It is shown that many of the measured trends can be interpreted by considering postulated mechanisms of particulate formation.

Bankston, C. P.↗
NASA NTRS1985

Interstellar absorption features toward the compact infrared source W33A

A high-resolution (lambda/Delta lambda of approximately 2000) broad-bandwidth (3.3-5.0 microns) spectrum of the compact infrared source W33A is presented. Four absorption features are associated with compositionally distinct components in the interstellar medium: solid-phase C3, CN, or CH3OH at 4.9 microns, solid-phase CO and either solid or gaseous CH3NC near 4.6 microns and the well-known dirty ice feature near 3 microns. The analysis of this spectrum supports chemically complex models of grain mantle evolution in cold, quiescent molecular clouds.

Larson, H. P.↗
NASA NTRS1986

The chemical composition of comets and possible contribution to planet composition and evolution

The theory of cold aggregation of interstellar dust into comets is shown to support the ideas that comets provided not only a substantial part of the earth's water but also of its complex organic surface material. Comparison of the density of interstellar dust with meteor densities leads to the conclusion that comets are very fluffy bodies whose solid matter occupies no more than 2/5 of the total volume and possibly substantially less. This implies an extremely low comet albedo of about 0.05 in the visual even for slightly absorbing individual components.

Greenberg, J. Mayo↗
NASA NTRS1993

Identification and yield of carbonic acid and formaldehyde in irradiated ices

Carbonic acid, (OH)2CO, was tentatively identified in the IR spectrum of a proton irradiated CO2 + H2O ice mixture. In this report, we present additional evidence for a more definitive identification of (OH)2CO with (1) the infrared spectrum of a residue obtained by proton irradiation of CO2 + D2O ice mixture, and (2) the IR spectra of solid phases of formaldehyde (H2CO), acetone (CH3)2CO, and dimethyl carbonate (OCH3)2CO, which are structurally similar to (OH)2CO. IR characteristics (peak frequencies and complex refractive indices of the compounds in point 2) are also reported. In particular, the integrated absorption coefficients for the C-O band for the compounds in point 2 do not vary by more than 20 percent. Based on these values, we estimate the yields of H2CO and (OH)2CO by proton irradiation or ice mixtures. Both H2CO and (OH)2CO are possible irradiation products of cometary and planetary ices.

Dellorusso, Neil↗
NASA NTRS1961

Signal Conditioning for Satellite Borne Energetic-Charged-Particle Experiments

Many of the spacecraft launched thus far have carried detectors for investigating cosmic rays, solar protons, solar plasmas, and the geomagnetically trapped radiation. These detectors, which will find continued application in the future, include ion chambers; proportional, Geiger-Muller, scintillation, Cerenkov, and solid state detectors; ion collectors; and nuclear emulsions. The instrumentation required to condition the signals from these detectors prior to telemetering is steadily growing more complex in order to permit more meaningful measurements. This report describes a number of instrumentation elements typical of the present state of the art, and a present-generation three-detector system which illustrates the integration of such basic elements into a complex system.

Ludwig, George H.↗
NASA NTRS2001

Trioxane-Air Counterflow Diffusion Flames in Normal and Microgravity

Trioxane, a weakly bound polymer of formaldehyde (C3H6O3, m.p. 61 C, b.p. 115 C), is a uniquely suited compound for studying material flammability. Like many of the more commonly used materials for such tests (e.g., delrin, polyethylene, acrylic sheet, wood, and paper), it displays relevant phenomena (internal heat conduction, melting, vaporization, thermal decomposition, and gas phase reaction of the decomposition products). Unlike the other materials, however, it is non-sooting and has simple and well-known chemical kinetic pathways for its combustion. Hence it should prove to be much more useful for numerical modeling of surface combustion than the complex fuels typically used. We have performed the first exploratory tests of trioxane combustion in the counterflow configuration to determine its potential as a surrogate solid fuel which allows detailed modeling. The experiments were performed in the spring and summer of 1998 at the National Institute of Standards and Technology in Gaithersburg, MD, and at NASA-GRC in Cleveland. Using counterflow flames at 1-g, we measured the fuel consumption rate and the extinction conditions with added N2 in the air; at mg conditions, we observed the ignition characteristics and flame shape from video images. We have performed numerical calculations of the flame structure, but these are not described here due to space limitations. This paper summarizes some burning characteristics of trioxane relevant to its use for studying flame spread and fire suppression.

Linteris, Gregory T.↗
NASA NTRS1995

Polarimetry of the Interstellar Medium

The talk will review what is known about the composition of ices and organics in the dense and diffuse interstellar media (ISM). Mixed molecular ices make up a significant fraction of the solid materials in dense molecular clouds and it is now known that thermal and radiation processing of these ices results in the production of more complex organic species, some of which may survive transport into forming stellar systems and the diffuse ISM. Molecular species identified in interstellar ices include H2O, CH3OH, CO, CH4, CO2, and somewhat surprisingly, H2. Theoretical and laboratory studies of the processing of interstellar analog ices containing these species indicate that species like HCO, H2CO, CH3, and NH3 are readily made and should also be present. The irradiation of mixed molecular ices containing these species, when followed by warming, leads to the production of a large variety of more complex species, including ethanol (CH3CH2OH), formamide (HC(=O)NH2), acetamide (CH3C(=O)NH2), nitriles or isonitriles (R-CN or R-NC hexamethylenetetramine (HMT; C6H12N4), a number of polymeric species related to polyoxymethylene [POM,(-CH2O-)n], and ketones {R-C(=O)-R'}. Spectral studies of dust in the diffuse ISM indicate the presence of fairly complex organics, some of which may be related to the organics produced in dense molecular clouds. Spectral comparisons indicate that the diffuse ISM organics may be quite similar to meteoritic kerogens, i.e. they may consist largely of aromatic moieties interlinked by short aliphatic bridges. Interestingly, recent evidence indicates that the galactic distribution of this material closely matches that of silicates, but does not correlate directly with visual extinction. This implies that a large fraction of the visual extinction is caused by a material other than these organics and silicates and that this other material has a significantly different distribution within the galaxy.

Sandford, Scott↗
NASA NTRS2000

The origin of cellular life

This essay presents a scenario of the origin of life that is based on analysis of biological architecture and mechanical design at the microstructural level. My thesis is that the same architectural and energetic constraints that shape cells today also guided the evolution of the first cells and that the molecular scaffolds that support solid-phase biochemistry in modern cells represent living microfossils of past life forms. This concept emerged from the discovery that cells mechanically stabilize themselves using tensegrity architecture and that these same building rules guide hierarchical self-assembly at all size scales (Sci. Amer 278:48-57;1998). When combined with other fundamental design principles (e.g., energy minimization, topological constraints, structural hierarchies, autocatalytic sets, solid-state biochemistry), tensegrity provides a physical basis to explain how atomic and molecular elements progressively self-assembled to create hierarchical structures with increasingly complex functions, including living cells that can self-reproduce.

Review, Academic↗
DOE OSTI2024

Technoeconomic Analysis of Discrete and Unitized Reversible Fuel Cells for Energy Storage Applications

Reversible Fuel Cell (RFC) systems offer promising characteristics for stationary long duration energy storage applications. Two main configurations of RFC systems exist: discrete RFC systems and unitized RFC systems. While discrete RFC systems combine independent fuel cell and electrolyzer systems for energy storage, unitized RFC systems utilize a single electrochemical stack and might share balance of plant (BOP) components for both charging and discharging processes. While this configuration reduces upfront capital costs, challenges of unitized RFC designs include potential performance trade-offs due to dual-mode stack design and operational complexities across varying loads and operating conditions. Furthermore, these tradeoffs might be different for low-temperature PEM RFCs than for high-temperature reversible solid oxide cell systems. The goal of this project is to assess unitized RFC system potential in the context of long duration grid energy storage and HFTO's technical targets for different discrete fuel cell and electrolyzer technologies. This presentation presents preliminary review of state-of-the-art unitized RFC cells and assesses how they perform relative to HFTO's technical targets. It also presents literature-derived system configurations worth investigating. This review indicates that lab-scale unitized RFCs are making good progress towards meeting HFTO's technical targets.

HYDROGEN↗
DOE OSTI2025

Surprising Relationship between Silicon Anode Calendar Aging and Electrolyte Components in a Localized High-Concentration Electrolyte System

Although localized high-concentration electrolytes (LHCEs) have been shown to improve the calendar lifetime of silicon anodes, the roles of the electrolyte constituents in calendar aging are not well understood. Here, in this work, we utilize a voltage hold protocol and an LHCE with varying molar ratios of lithium bis(fluorosulfonyl)imide (LiFSI), tetramethylene sulfone (TMS), and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE) to probe the component roles during aging. Interestingly, the estimated calendar lifetime and irreversible lithium losses from the V-hold experiments are independent of the electrolyte formulations. Contrarily, the solid electrolyte interphase (SEI) composition depends on the electrolyte formulation. X-ray photoelectron spectroscopy shows that TMS-coordinated species decompose to form insoluble alkanes and lithium hydroxide (LiOH), while lithium fluoride (LiF) originates from the anion-coordination complex. The SEI composition does not appear to play a significant role in the silicon anode passivity, as measured by parasitic current, suggesting that the SEI-electrolyte interactions dictate the calendar aging mechanisms.

Si anode↗
DOE OSTI2022

Synchrotron-based techniques for characterizing STCH water-splitting materials

Understanding the role of oxygen vacancy–induced atomic and electronic structural changes to complex metal oxides during water-splitting processes is paramount to advancing the field of solar thermochemical hydrogen production (STCH). The formulation and confirmation of a mechanism for these types of chemical reactions necessitate a multifaceted experimental approach, featuring advanced structural characterization methods. Synchrotron X-ray techniques are essential to the rapidly advancing field of STCH in part due to properties such as high brilliance, high coherence, and variable energy that provide sensitivity, resolution, and rapid data acquisition times required for the characterization of complex metal oxides during water-splitting cycles. X-ray diffraction (XRD) is commonly used for determining the structures and phase purity of new materials synthesized by solid-state techniques and monitoring the structural integrity of oxides during water-splitting processes (e.g., oxygen vacancy–induced lattice expansion). X-ray absorption spectroscopy (XAS) is an element-specific technique and is sensitive to local atomic and electronic changes encountered around metal coordination centers during redox. While in operando measurements are desirable, the experimental conditions required for such measurements (high temperatures, controlled oxygen partial pressures, and H 2 O) practically necessitate in situ measurements that do not meet all operating conditions or ex situ measurements. Here, we highlight the application of synchrotron X-ray scattering and spectroscopic techniques using both in situ and ex situ measurements, emphasizing the advantages and limitations of each method as they relate to water-splitting processes. The best practices are discussed for preparing quenched states of reduction and performing synchrotron measurements, which focus on XRD and XAS at soft (e.g., oxygen K-edge, transition metal L-edges, and lanthanide M-edges) and hard (e.g., transition metal K-edges and lanthanide L-edges) X-ray energies. The X-ray absorption spectra of these complex oxides are a convolution of multiple contributions with accurate interpretation being contingent on computational methods. The state-of-the-art methods are discussed that enable peak positions and intensities to be related to material electronic and structural properties. Through careful experimental design, these studies can elucidate complex structure–property relationships as they pertain to nonstoichiometric water splitting. A survey of modern approaches for the evaluation of water-splitting materials at synchrotron sources under various experimental conditions is provided, and available software for data analysis is discussed.

08 HYDROGEN↗
DOE OSTI2020

In situ , in vivo , and in operando imaging and spectroscopy of liquids using microfluidics in vacuum

This review offers a succinct overview of the development of a vacuum-compatible microfluidic reactor system for analysis at the liquid vacuum interface (SALVI), and its diverse applications in in situ, in vivo, and in operando imaging of liquid surfaces as well as the air-liquid (a-l), liquid-liquid (l-l), and solid-liquid (s-l) interfaces in the past decade. SALVI is one of the first microfluidics-based reactors that has enabled direct analysis of volatile liquids in vacuum surface tools such as scanning electron microscopy (SEM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Its integration into ambient and vacuum spectroscopy and microscopy is illustrated. Several applications are highlighted including (1) imaging nanoparticles in liquid using in situ SEM; (2) mapping the evolving l-l interface using in situ x-ray absorption spectroscopy and ToF-SIMS; (3) following complex a-l interfacial oxidation reaction products using in situ ToF-SIMS; (4) capturing biological interfaces of cells and microbes via in vivo multimodal and correlative imaging; and (5) monitoring the dynamic solid electrode and liquid electrolyte interface using in operando molecular imaging. Finally, outlook and recommendations are presented. Besides showing the holistic information volume obtained by real-time multiplexed imaging, this review intends to convey the importance of tool development in revolutionizing surface and interface analysis using vacuum platforms previously limited to solid surfaces. Microfluidics is manifested to be not limited to ambient conditions in many examples in this review. Moreover, fundamental interfacial phenomena underpinning mass and charge transfer can now be pursued in real time via innovated chemical imaging and spectroscopy.

42 ENGINEERING↗
DOE OSTI2020

Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics

The heats of formation of carbonate, bicarbonate and bicarbonate/hydroxide metal complexes and hydrated versions these complexes of Mg 2+ , Ca 2+ , Fe 2+ , and Cd 2+ are predicted from atomization energies using correlated molecular orbital theory at the CCSD(T) level extrapolated to the complete basis set limit following the Feller-Peterson-Dixon (FPD) approach. Using the calculated gas phase values and the available experimental solid state values, the cohesive energies of selected minerals were calculated. The gas phase decomposition energies into MO, CO 2 and H 2 O follow the order Mg ~ Ca > Cd ~ Fe, and correlate with the hardness of the metal +2 ions. Gas phase hydration energies show that the order is Mg > Fe > Ca ~ Cd. There are a number of bulk hydrated Mg and Ca complexes that occur as minerals but there are few if any for Fe and Cd, suggesting that a number of factors are important in determining the stability of the bulk mineral hydrates. The FPD heats of formation were used to benchmark a range of density functional theory exchange-correlation functionals, including those commonly used in solid state mineral calculations. None of the functionals provided chemical accuracy agreement (± 1 kcal/mol) with the FPD results The best functionals are ωB97X and ωB97X-D with mean average unsigned errors of 10 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Solid‐Adsorbed Polymer‐Electrolyte Interphases for Stabilizing Metal Anodes in Aqueous Zn and Non‐Aqueous Li Batteries

Abstract Polymers are known to adsorb spontaneously from liquid solutions in contact with high‐energy substrates to form configurationally complex, but robust phases that often exhibit higher durability than might be expected from the individual physical bonds formed with the substrate. Rational control of the physical, chemical, and transport properties of such interphases has emerged as a fundamental opportunity for scientific and technological advances in energy storage technology but requires in‐depth understanding of the conformation states and electrochemical effect of the adsorbed polymers. Here, we analyze the interfacial adsorption of oligomeric polyethylene glycol (PEG) chains of moderate sizes dissolved in protic and aprotic liquid electrolytes and find that there is an optimum polymer molecular weight of approximately 400 Da at which the highest columbic efficiency is achieved for both Zn and Li deposition. These findings point to a simple, versatile approach for extending the lifetime of batteries.

Jin, Shuo↗
DOE OSTI2023

Solid–Adsorbed Polymer–Electrolyte Interphases for Stabilizing Metal Anodes in Aqueous Zn and Non–Aqueous Li Batteries

Polymers are known to adsorb spontaneously from liquid solutions in contact with high-energy substrates to form configurationally complex, but robust phases that often exhibit higher durability than might be expected from the individual physical bonds formed with the substrate. Rational control of the physical, chemical, and transport properties of such interphases has emerged as a fundamental opportunity for scientific and technological advances in energy storage technology but requires in-depth understanding of the conformation states and electrochemical effect of the adsorbed polymers. Here, we analyze the interfacial adsorption of oligomeric polyethylene glycol (PEG) chains of moderate sizes dissolved in protic and aprotic liquid electrolytes and find that there is an optimum polymer molecular weight of approximately 400 Da at which the highest columbic efficiency is achieved for both Zn and Li deposition. Furthermore, these findings point to a simple, versatile approach for extending the lifetime of batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗