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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Modeling Evolvable Water Recovery Systems for Short and Long-Duration Missions in Partial Gravity

Water recovery technologies on the International Space Station (ISS) are designed and optimized for microgravity environments, thus creating a need for innovative systems optimized for mission operations in the presence of gravity. Alternative water recovery technologies under research by the Life Support Systems division were compiled into a series of Partial Gravity Water Recovery System (PGWRS) architectures. Individual unit processes were modeled via fundamental physical-chemical process equations to simulate their method of treatment, including chemical or biological oxidation, flash evaporation, filtration, or adsorption and ion exchange. Dimension and sizing data were then utilized to scale each architecture. Modeling was completed on an assortment of architectures assuming three scenarios in which treatment methods could take advantage of partial gravity: a short-duration mission with a temporary surface habitat, a longer duration mission with a more permanent habitat, and a long duration mission with minimal resupply. Total system mass was estimated to quantitatively compare architectures within scenarios, but qualitative observations were also made regarding system robustness, flexibility, and capacity to meet more stringent demands. Technologies that traded most favorably between the scenarios were those that included a pre-oxidation stage to minimize mass loading to downstream absorption and ion exchange beds, exploited gravity in liquid-vapor separation processes, and reconstituted wastewater components into recyclable material streams.

Avery Carlson↗
DOE OSTI2021

Spatio-temporal ablation dynamics and plasma chemistry of aluminum induced by temporally modulated ytterbium fiber laser

Here, in this work, we studied single-pulse ablation dynamics of a temporally modulated continuous wave laser-material interaction with Al using in situ multimodal time-resolved diagnostics that describe in detail the associated physical and chemical processes. Time-resolved scattering, emission imaging, and optical emission spectroscopy unveiled a sequence of events spread out across three distinct phases: (i) early phase ablation process, associated with particle generation and liquid Al column formation (<20 μs), (ii) secondary detonation when sufficient ejected material is accumulated over the surface (20-50 μs), and (iii) molten liquid Al pool oscillation on the surface, followed by large droplet ejection from the liquid pool (100-500 μs). Atomic Al and AlO were observed with optical emission spectroscopy at different ratios during the entire lifetime of the event, verifying the formation of oxidized Al vapor upon its interaction with air. Morphological and compositional characterization confirmed surface oxidation and material re-solidification in the form of protrusions produced during the irradiation process. This work provides insights into the complex physical and chemical mechanisms of single-pulse ablation in the sub-millisecond laser pulse regime, which are critically important for parameter optimization in a variety of laser processing, microfabrication, and deposition applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering

Proton-transfer processes build the foundation of many chemical processes. In Excited State Intramolecular Proton Transfer (ESIPT) processes the proton transfer process is impulsively started through light. Here, in this study, we explore the changes in coupled atomic and electronic motions during and following ESIPT through computational time-resolved Resonant Inelastic X-ray Scattering (trRIXS). Excited-state Ab Initio Molecular Dynamics (AIMD) simulations combined with Time-Dependent Density Functional Theory (TDDFT) calculations were performed for 10-hydroxybenzo[h]quinoline to obtain trRIXS signatures. RIXS at both the nitrogen and oxygen K-edges were computed to resolve the dynamics electronic structure from both the proton donor and acceptor perspective. The results show how RIXS can reveal the local electronic structure, the coupling between different electronic states and how electronic structure and coupling change during the proton transfer process. Additionally, we observe a strong correlation between spectral changes and structural changes during ESIPT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities

This work focuses on the long-standing problem of inertial dynamics of an interface with interfacial mass flux and reports new mechanisms for the interface stabilization and destabilization. The interface is a phase boundary separating fluids of different densities and having interfacial mass flux. To analyze the interface dynamics from a far field, we develop and apply the general matrix method to rigorously solve the boundary value problem involving the governing equations in the fluid bulk and the boundary conditions at the interface and at the outside boundaries of the domain. We find the fundamental solutions for the linearized system of equations and analyze the interplay of interface stability with flow fields’ structure by directly linking rigorous mathematical attributes to physical observables. We find that the interface is stable when the dynamics conserves the fluxes of mass, momentum, and energy; the stabilization is due to an inertial mechanism causing small oscillations of the interface velocity. In the classic Landau’s dynamics, the postulate of perfect constancy of the interface velocity leads to the development of Landau–Darrieus instability. This destabilization is also linked to the imbalance of the perturbed energy at the interface. The classic Landau’s solution is found to have degeneracy; lifting of the degeneracy may lead to singularity and self-similar dynamics. Our results compare well with traditional theories of combustion and propose new experiments to study the dynamics of the interface and the flow fields in combustible systems. We further conduct reactive molecular dynamics simulations to elucidate the complexity of chemical processes, to study the destabilizing effect of energy fluctuations on the interface stability, and to illustrate the chemistry-induced instabilities. In summary, we identify the extreme sensitivity of the interface dynamics to the interfacial boundary conditions, including the formal properties of fundamental solutions and the qualitative and quantitative properties of the flow fields. This provides new opportunities for studies, diagnostics, and control of multiphase flows in a broad range of processes in nature and technology.

42 ENGINEERING↗
NASA NTRS1981

Combustion of solid carbon rods in zero and normal gravity

In order to investigate the mechanism of carbon combustion and to assess the importance of gravitational induced convection on the process, zero and normal gravity experiments were conducted in which spectroscopic carbon rods were resistance ignitied and burned in dry oxygen environments. In the zero-gravity drop tower tests, a blue flame surrounded the rod, showing that a gas phase reaction in which carbon monoxide was oxidized to carbon dioxide was taking place. The ratio of flame diameter to rod diameter was obtained as a function of time. It was found that this ratio was inversely proportional to both the oxygen pressure and the rod diameter. In the normal gravity tests, direct mass spectrometric sampling was used to measure gas phase concentrations. The gas sampling probe was positioned near the circumference of a horizontally mounted 0.615 cm diameter carbon rod, either at the top or at angles of 45 deg to 90 deg from the top, and yielded concentration profiles of CO2, CO, and O2 as a function of distance from the surface. The mechanism controlling the combustion process was found to change from chemical process control at the 90 deg and 45 deg probe positions to mass transfer control at the 0 deg probe position at the top of the rod. Under the experimental conditions used, carbon combustion was characterized by two surface reactions, 2C + O2 yields 2CO and CO2 + C yields 2CO, and a gas phase reaction, 2CO + O2 yields 2CO2.

Spuckler, C. M.↗
NASA NTRS1981

Development of a polysilicon process based on chemical vapor deposition, phase 1

The development of a dichlorosilane-based reductive chemical vapor deposition process for the production of polycrystalline silicon is discussed. Experimental data indicate that the ease of ignition and explosion severity of dichlorosilane (DCS)/air mixtures is substantially attenuated if the DCS is diluted with hydrogen. Redesign of the process development unit to accommodate safety related information is described. Several different sources of trichlorosilane were used to generate a mixture of redistributed chlorosilanes via Dowex ion exchange resin. The unseparated mixtures were then fed to an experimental reactor in which silicon was deposited and the deposited silicon analyzed for electrically active impurities. At least one trichlorosilane source provided material of requisite purity. Silicon grown in the experimental reactor was converted to single crystal material and solar cells fabricated and tested.

Mccormick, J.↗
NASA NTRS2009

A Simple Mechanism for Fractionating Oxygen Isotopes in the Solar Nebula

Lightning in the Solar Nebula is caused by the tribo-electric charging of dust grains carried by massive turbulent flows and driven by the accretion energy in the disk: it has long been one agent assumed responsible for the formation of chondrules. The degree to which charge separation can occur is dependent upon a number of factors, including the concentration of radioactive sources and the total level of ionization in the nebula, and these factors determine the maximum energy likely to be released by a single bolt. While chondrule formation requires a massive discharge, even a small lightning bolt can vaporize grains in the ionized discharge channel. Experimental studies have shown that silica, iron silicate and iron oxide grains formed from a high voltage discharge in hydrogen rich gas containing some oxygen produces solids that are enriched in O-17 and O-18 relative to the composition of the starting gas. Vaporization of silicates produces SiO, metal and free oxygen atoms in each discharge and these species will immediately begin to recondense from the hot plasma. Freshly condensed grains are incrementally enriched in heavy oxygen while the gas is enriched in O-16. Repeated evaporation and condensation of silicates in continuously occurring lightning discharges will monotonically increase the fractionation of oxygen isotopes between the O-17 and O-18 rich dust and the O-16 rich gas. The first mass independently fractionated refractory oxide particles were produced in the lab following the condensation of a flowing gas mixture containing variable amounts of hydrogen, silane, pentacarbonyl iron and oxygen that passed through a high voltage discharge powered by a Tesla coil. While the exact chemical pathway is still uncertain, the most probable reaction mechanisms involve oxidation of the growing refractory clusters by O3, OH or O atoms. This model has some interesting consequences for chemical processes in the early solar nebula. Chemical fractionation of recondensed dust evaporated via lightning discharges should be strongly time dependent. At earlier times, the accretion rate is maximal, thus driving strong turbulence, energetic grain-grain collisions, tribo-electric charging and charge separation, leading to frequent, powerful lightning discharges. As the accretion rate diminishes, turbulence decreases and lightning discharges will become both less powerful and less frequent, thus decreasing the rate of dust-gas fractionation. The most rapid increase in the formation of O-16 poor dust will occur early in nebular history. Generation of fractionated dust should be distributed throughout the inner disk. Once condensed, grain dispersal would average out any significant isotopic anomalies within the inner disk.

Nuth, Joseph A., III↗
DOE OSTI2021

Metabolic engineering of non-pathogenic microorganisms for 2,3-butanediol production

2,3-Butanediol (2,3-BDO) is a promising commodity chemical with various industrial applications. While petroleum-based chemical processes currently dominate the industrial production of 2,3-BDO, fermentation-based production of 2,3-BDO pro- vides an attractive alternative to chemical-based processes with regards to economic and environmental sustainability. The achievement of high 2,3-BDO titer, yield, and productivity in microbial fermentation is a prerequisite for the production of 2,3-BDO at large scales. Also, enantiopure production of 2,3-BDO production is desirable because 2,3-BDO stereoisomers have unique physicochemical properties. Pursuant to these goals, many metabolic engineering strategies to improve 2,3-BDO pro- duction from inexpensive sugars by Klebsiella oxytoca, Bacillus species, and Saccharomyces cerevisiae have been developed. Furthermore, this review summarizes the recent advances in metabolic engineering of non-pathogenic microorganisms to enable efficient and enantiopure production of 2,3-BDO.

2,3-BDO stereoisomers↗
NASA NTRS2020

Sediment Sorting and Rounding in a Basaltic Glacio-Fluvio-Aeolian Environment: Ϸhórisjökull Glacier, Iceland

Sediments and sedimentary rocks preserve a rich history of environment and climate. Identifying these signals requires an understanding of the physical and chemical processes that have affected sedimentary deposits [1]. Such processes include sorting and rounding during transport and chemical alteration through weathering and diagenesis. Although these processes have long been studied in quartz-dominated sedimentary systems [2], a lack of studies of basaltic sedimentary systems limits our interpretations of the environment and climate where mafic source rocks dominate, such as on Mars [3,4]. As part of the SAND-E: Semi-Autonomous Navigation for Detrital Environments project [5], which uses robotic operations to examine physical and chemical changes to sediments in basaltic glacio-fluvialaeolian environments, this research studies changes in sorting and rounding of fluvial-aeolian sediments along a glacier-proximal-to-glacier-distal transect in the outwash-plain of the Ϸόrisjökull glacier in SW Iceland (Fig. 1)

Mason, K. G.↗
NASA NTRS1995

Progress towards computer simulation of NiH2 battery performance over life

The long-term performance of rechargeable battery cells has traditionally been verified through life-testing, a procedure that generally requires significant commitments of funding and test resources. In the situation of nickel hydrogen battery cells, which have the capability of providing extremely long cycle life, the time and cost required to conduct even accelerated testing has become a serious impediment to transitioning technology improvements into spacecraft applications. The utilization of computer simulations to indicate the changes in performance to be expected in response to design or operating changes in nickel hydrogen cells is therefore a particularly attractive tool in advanced battery development, as well as for verifying performance in different applications. Computer-based simulations of the long-term performance of rechargeable battery cells have typically had very limited success in the past. There are a number of reasons for the lack in progress in this area. First, and probably most important, all battery cells are relatively complex electrochemical systems, in which performance is dictated by a large number of interacting physical and chemical processes. While the complexity alone is a significant part of the problem, in many instances the fundamental chemical and physical processes underlying long-term degradation and its effects on performance have not even been understood. Second, while specific chemical and physical changes within cell components have been associated with degradation, there has been no generalized simulation architecture that enables the chemical and physical structure (and changes therein) to be translated into cell performance. For the nickel hydrogen battery cell, our knowledge of the underlying reactions that control the performance of this cell has progressed to where it clearly is possible to model them. The recent development of a relative generalized cell modelling approach provides the framework for translating the chemical and physical structure of the components inside a cell into its performance characteristics over its entire cycle life. This report describes our approach to this task in terms of defining those processes deemed critical in controlling performance over life, and the model architecture required to translate the fundamental cell processes into performance profiles.

Zimmerman, Albert H.↗
NASA NTRS1993

Nitrogen isotopic compositions of iron meteorites

Iron meteorites analyzed in this study have nitrogen concentrations 70 microg/g or less and delta N-15 from -90 to +150 percent. Although the iron meteorites have a large range of delta N-15, most have values more negative than -50 percent. The nitrogen isotopic compositions were established by cosmochemical processes and were little modified by fractional crystallization or other chemical processes within the parent bodies. The data do not suggest the existence of a well-mixed solar nebular reservoir for nitrogen, as was already inferred from data from stony meteorites. The range of greater than 1100 percent observed for delta N-15 in bulk meteorites is probably too large to be accounted for by physical and chemical mass-dependent fractionation processes in the solar nebula, and thus reflects nebular inhomogeneities of nucleosynthetic origin.

Prombo, Carol A.↗
DOE OSTI2022

Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics

Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, in this paper, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au 20 clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependent Tight-binding Density Functional Theory (LR-TDDFTB) framework. The relaxation of plasmon due to coupling to phonon modes in Au 20 beyond the Born–Oppenheimer approximation is described by the TSH algorithm. The numerically efficient LR-TDDFTB method allows us to address a dense manifold of excited states to ensure the inclusion of plasmon excitation. Starting from the photoexcited plasmon states in Au 20 cluster, we find that the time constant for relaxation from plasmon excited states to the lowest excited states is about 2.7 ps, mainly resulting from a stepwise decay process caused by low-frequency phonons of the Au 20 cluster. Furthermore, our simulations show that the lifetime of the phonon-induced plasmon dephasing process is ~10.4 fs and that such a swift process can be attributed to the strong nonadiabatic effect in small clusters. Our simulations demonstrate a detailed description of the dynamic processes in nanoclusters, including plasmon excitation, hot carrier generation from plasmon excitation dephasing, and the subsequent phonon-induced relaxation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Boundary conditions for the paleoenvironment: Chemical and Physical Processes in dense interstellar clouds

The present research includes searches for important new interstellar constituents; observations relevant to differentiating between different models for the chemical processes that are important in the interstellar environment; and coordinated studies of the chemistry, physics, and dynamics of molecular clouds which are the sites or possible future sites of star formation. Recent research has included the detection and study of four new interstellar molecules; searches which have placed upper limits on the abundance of several other potential constituents of interstellar clouds; quantitative studies of comparative molecular abundances in different types of interstellar clouds; investigation of reaction pathways for astrochemistry from a comparison of theory and the observed abundance of related species such as isomers and isotopic variants; studies of possible tracers of energenic events related to star formation, including silicon and sulfur containing molecules; and mapping of physical, chemical, and dynamical properties over extended regions of nearby cold molecular clouds.

Irvine, W. M.↗
DOE OSTI2022

Advances in Carbon Capture and Use (CCU) Technologies: A Comprehensive Review and CO2 Mitigation Potential Analysis

One of society’s major current challenges is carbon dioxide emissions and their consequences. In this context, new technologies for carbon dioxide (CO2) capture have attracted much attention. One of these is carbon capture and utilization (CCU). This work focuses on the latest trends in a holistic approach to carbon dioxide capture and utilization. Absorption, adsorption, membranes, and chemical looping are considered for CO2 capture. Each CO2 capture technology is described, and its benefits and drawbacks are discussed. For the use of carbon dioxide, various possible applications of CCU are described, starting with the utilization of carbon dioxide in agriculture and proceeding to the conversion of CO2 into fuels (catalytic processes), chemicals (photocatalytic processes), polymers, and building supplies. For decades, carbon dioxide has been used in industrial processes, such as CO2-enhanced oil recovery, the food industry, organic compound production (such as urea), water treatment, and, therefore, the production of flame retardants and coolants. There also are several new CO2-utilization technologies at various stages of development and exploitation, such as electrochemical conversion to fuels, CO2-enhanced oil recovery, and supercritical CO2. At the end of this review, future opportunities are discussed regarding machine learning (ML) and life cycle assessment (LCA).

Peres, Christiano B.↗
DOE OSTI2022

Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors

Biomass conversion, especially the development of bioprivileged molecules utilizing integration of biological and chemical processes, has shown potential to produce novel chemicals with enhanced properties. Here, organic corrosion inhibitors based on triacetic acid lactone and 4-hydroxycoumarin have been synthesized in good yield and tested for corrosion inhibition on mild steel in both sulfuric acid and hydrochloric acid. Sixteen novel corrosion inhibitors derived from triacetic acid lactone and 4-hydroxycoumarin were efficiently synthesized and twelve of them showed high corrosion inhibition efficiency as confirmed by electrochemical impedance spectroscopy (giving values greater than 78%) and polarization analysis. While triacetic acid lactone-based compounds showed good corrosion inhibition performance, the 4-hydroxycoumarin-based compounds showed further improvement in corrosion inhibition performance. Scanning electron microscopy (SEM) analysis of the mild steel coupon in the presence of selected inhibitors showed that corrosion was significantly diminished, with complementary X-ray photoelectron spectroscopy (XPS) analysis suggesting the inhibitor molecules strongly adsorbed on the steel surface. Quantum chemical calculations showed poor correlation between calculated parameters and the performance of these molecules. This large set of corrosion inhibitors containing a dozen promising corrosion inhibitors is useful for future rational design of corrosion inhibitors. In conclusion, the results demonstrate a new direction for the development of bioprivileged molecules.

09 BIOMASS FUELS↗
DOE OSTI2020

Noncontact Flow Rate Using Laser Ultrasonics

Several types of advanced nuclear reactors are cooled with high-temperature liquid metal or molten salt flows. There is a critical need to measure flow velocity in flow channels for test purposes, and eventually in operational reactors. In conventional ultrasonic flow sensors, ultrasonic waves traveling in both the upstream and downstream directions are generated and detected by transducers that must contact the flow channels. A shift in the frequency or transit time between the two ultrasonic waves is measured to determine flow velocity. We describe here an initial effort to apply that sensing concept when the contact transducers are replaced by laser-based generation and detection instrumentation. This noncontact sensing avoids many practical problems associated with contact transducers when implemented on flow channels at high temperature. Laser-based flow monitoring can also be applied to hot-process piping in the geothermal energy, chemical-processing and petroleum-refining industries. Our effort has included theoretical simulation of noncontact laser-based flow monitoring, indicating capability of measuring flow velocities relevant to reactor cooling. It also included a room-temperature experimental demonstration using water as the flow liquid, and indicating capability of measuring flow velocity at a responsivity roughly consistent with simulation predictions. Plans were made for an experimental demonstration at Oregon State University using liquid metal at 110 degrees C.

02 PETROLEUM↗
DOE OSTI2021

Progress Towards a New Model Chemolithoautotrophic Host (CRADA Final Report)

Some of the largest scale chemical processes for the production of important commodity chemicals and fuels involve an H 2 -containing gas mixture as an intermediate [e.g. ammonia, urea, methanol, Fischer-Tropsch (F-T) diesel, and hydrotreatment of crude petroleum to refined fuels]. The successful development of a model H 2 -oxidizing chemoautotrophic host could expand the range of fuels and chemicals produced from H 2 and CO 2 intermediates in the chemical, oil, and gas sectors in the near term, as well as from renewable and waste-derived sources of these gases that are expected to greatly expand in coming years. Among non-photosynthetic bacteria that can utilize H 2 and CO 2 , Cupriavidus necator (C. necator, formerly Ralstonia eutropha), is the best studied. C. necator is an excellent microbial host for the production of a variety of chemicals because it grows extremely quickly to very high cell densities autotrophically on H 2 and CO 2 , is genetically tractable, and has the ability to accumulate polymers, such as polyhydroxybutyrate, at industrial levels. Despite having great potential as a platform bioproduction host, genetic tools are limited, making metabolic engineering of this organism slow and laborious. In this CRADA project, we developed a number of genetic tools for C. necator: 1) Improvement of C. necator genetic transformation efficiency 2) Integration of heterologous genes into the C. necator chromosome and development of promoter library 3) Development of graded RBSs to control heterologous protein expression 4) Use of RBSs to demonstrate fatty alcohol production in C. necator 5) Demonstration of CRISPR-Cas9 gene editing in C. necator

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗