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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

The Evolution and Disruption of Planetary Systems

Planetary systems that encounter passing stars can experience severe orbital disruption, and the efficiency of this process is greatly enhanced when the impinging systems are binary pairs rather than single stars. Using a Monte Carlo approach, we have performed nearly half a million numerical experiments to examine the long term ramifications of planetary scattering on planetary systems. We have concluded that systems which form in dense environments such as Orion's Trapezium cluster have roughly a ten percent chance of being seriously disrupted. We have also used our programs to explore the long-term prospects for our own Solar system. Given the current interstellar environment, we have computed the odds that Earth will find its orbit seriously disrupted prior to the emergence of a runaway greenhouse effect driven by the Sun's increasing luminosity. This estimate includes both direct disruption events and scattering processes that seriously alter the orbits of the Jovian planets, which then force severe changes upon the Earth's orbit. We then explore the consequences of the Earth being thrown into deep space. The surface biosphere would rapidly shut down under conditions of zero insolation, but the Earth's radioactive heat is capable of maintaining life deep underground, and perhaps in hydrothermal vent communities, for some time to come. Although unlikely for the Earth, this scenario may be common throughout the universe, since many environments where liquid water could exist (e.g., Europa and Callisto) must derive their energy from internal (rather than external) heating.

Laughlin, Gregory↗
DOE OSTI2024

Advanced Instrumentation for Metal Additive Manufacturing

Laser powder bed fusion (LPBF) is the most widely used process for metal additive manufacturing (AM), particularly where complex geometries provide performance advantages unattainable with traditional manufacturing techniques. However, LPBF is highly sensitive to innate variability in both the powder spreading and fusion steps, often leading to defects such as pores that are difficult to detect yet significantly impair component mechanical properties and fatigue life. This thesis presents a range of novel instruments enabling both precise assessment of powder layer characteristics and in-situ thermal metrology of metal AM to advance the quality control of LPBF. First, leveraging a custom X-ray microscope and a radiation-transport model developed through this work, transmission X-ray imaging is used to study spreading of thin metal powder layers. Effective layer depth is directly mapped at a process-relevant size scale, surpassing optical techniques that can only estimate local deposition from layer surface topography. Layer packing density and quality are shown to be influenced by powder flowability and particle size relative to nominal powder layer thickness. Layer quality is additionally connected to the geometry of the spreading implement and its velocity. This technique and its presented findings enable pairing feedstocks with spreading strategies that create layers with consistent packing density and uniformity. Second, a twofold approach is employed to optically interrogate the laser fusion step of LPBF for observing signatures of defect formation. Aperture division multiplexing is conceptualized, providing for simultaneous laser delivery and high-fidelity infrared (IR) process monitoring through a common optic. In-situ microscopy at 50 μm spatial resolution and at mid-wave IR wavelengths is proven readily achievable with the first purpose-built optic of this type. Next, a bespoke imaging spectrometer, along with a temperature-emissivity separation technique, is used to retrieve accurate process temperatures over a 1000 K range. Data from these instruments are correlated to porosity as fine as 4.3 μm in two LPBF test artifacts, as verified using computed tomography (CT), establishing the viability of robust optically-based component qualification.

Penny, Ryan↗
DOE OSTI2021

Cavity molecular dynamics simulations of vibrational polariton-enhanced molecular nonlinear absorption

We report recent experiments have observed that the chemical and photophysical properties of molecules can be modified inside an optical Fabry– Pérot microcavity under collective vibrational strong coupling (VSC) conditions, and such modification is currently not well understood by theory. In an effort to understand the origin of such cavity-induced phenomena, some recent studies have focused on the effect of the cavity environment on the nonlinear optical response of the molecular subsystem. Here, we use a recently proposed protocol for classical cavity molecular dynamics simulations to numerically investigate the linear and the nonlinear response of liquid carbon dioxide under such VSC conditions following an optical pulse excitation. We find that applying a strong pulse of excitation to the lower hybrid light–matter state, i.e., the lower polariton (LP), can lead to an overall molecular nonlinear absorption that is enhanced by up to two orders of magnitude relative to the excitation outside the cavity. This polariton-enhanced multiphoton absorption also causes an ultrashort LP lifetime (0.2 ps) under strong illumination. Unlike usual polariton relaxation processes—whereby polaritonic energy transfers directly to the manifold of singly excited vibrational dark states—under the present mechanism, the LP transfers energy directly to the manifold of higher vibrationally excited dark states; these highly excited dark states subsequently relax to the manifold of singly excited states with a lifetime of tens of ps. Because the present mechanism is generic in nature, we expect these numerical predictions to be experimentally observed in different molecular systems and in cavities with different volumes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Assessing root–soil interactions in wetland plants: root exudation and radial oxygen loss

Abstract. Plant rhizosphere processes, such as root exudation and root oxygen loss (ROL), could have significant impacts on the dynamics and magnitude of wetland methane fluxes and other biogeochemical processes but are rarely measured directly. Here, we measure root exudation and ROL from Schoenoplectus americanus and Spartina patens, two plants that have had opposite relationships between biomass and methane flux in field experiments (positive in S. patens, negative in S. americanus). We found contrasting rates of ROL in the two species, with S. americanus releasing orders of magnitude more oxygen (O2) to the soil than S. patens. At the same time, S. patens exuded high amounts of carbon to the soil, and much of the rhizosphere carbon pool was reduced compared to exudates from other wetland species. This work suggests that the relative inputs of O2 and carbon to the rhizosphere vary significantly between wetland plant species, potentially with major consequences on biogeochemical cycling, and highlights the importance of understanding how plant rhizosphere processes mediate soil biogeochemistry at a community level. As global change drivers continue to affect wetlands, future research should consider how feedbacks from plant rhizosphere processes may exacerbate or mitigate coastal wetland methane emissions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

In vivo localization of iron starvation induced proteins under variable iron supplementation regimes in Phaeodactylum tricornutum

Abstract The model pennate diatom Phaeodactylum tricornutum is able to assimilate a range of iron sources. It therefore provides a platform to study different mechanisms of iron processing concomitantly in the same cell. In this study, we follow the localization of three iron starvation induced proteins (ISIPs) in vivo, driven by their native promoters and tagged by fluorophores in an engineered line of P. tricornutum . We find that the localization patterns of ISIPs are dynamic and variable depending on the overall iron status of the cell and the source of iron it is exposed to. Notwithstanding, a shared destination of the three ISIPs both under ferric iron and siderophore‐bound iron supplementation is a globular compartment in the vicinity of the chloroplast. In a proteomic analysis, we identify that the cell engages endocytosis machinery involved in the vesicular trafficking as a response to siderophore molecules, even when these are not bound to iron. Our results suggest that there may be a direct vesicle traffic connection between the diatom cell membrane and the periplastidial compartment (PPC) that co‐opts clathrin‐mediated endocytosis and the “cytoplasm to vacuole” (Cvt) pathway, for proteins involved in iron assimilation. Proteomics data are available via ProteomeXchange with identifier PXD021172. Highlight The marine diatom P. tricornutum engages a vesicular network to traffic siderophores and phytotransferrin from the cell membrane directly to a putative iron processing site in the vicinity of the chloroplast.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Maturation of Additive Manufactured Aerospace Alloys and Development of Mechanical and Thermophysical Properties for Space Applications

The National Aeronautics and Space Administration (NASA) has been involved in the development and maturation of metal additive manufacturing (AM) for space applications since the late 2000’s. Several efforts have focused on the understanding of AM processes through design optimization, component fabrication, material characterization, testing, standards development, and infusion into propulsion development for flight applications. NASA and partners have matured commonly used aerospace alloys from various alloy families (Nickel, Steel, Iron, Aluminum, and Titanium) and AM processes. An extensive effort has been ongoing between NASA, industry partners, and academia to complete detailed AM process and heat treatment characterization, in addition to generating temperature-dependent mechanical and thermophysical properties. This presentation highlights the characterization and property results using laser powder bed fusion (L-PBF) and laser powder directed energy deposition (LP-DED) processes among various alloys. In addition to commonly used alloys, there is a need for ongoing AM optimized alloys using integrated computational materials engineering (ICME) and process development for high performance applications. The applications targeted are launch vehicles, liquid rocket engines, advanced propulsion systems, advanced power systems, and in-space propulsion with high heat fluxes, high pressure, and that utilize propellants such as hydrogen, which can degrade alloys. This presentation will also discuss some of the ongoing novel alloy development and maturation using AM for use in these harsh environments, such as GRCop-42, GRCop-84, NASA HR-1, and C-103. The results from these processes have demonstrated that AM can enable rapid development and new AM optimized alloys can yield higher performance. These alloys have undergone modeling, fundamental metallurgical evaluations, heat treatment studies, and microstructure characterization and mechanical testing campaigns. This, combined with direct application-specific component fabrication and hot-fire testing, can enable the increase of the Technology Readiness Level (TRL) through high duty-cycle testing. This presentation provides a background and overview of these various common and AM-enabled alloys and processing developments including the initial effort related to metallurgical, mechanical, and thermophysical property studies. It also covers the latest advancement in the parallel component development, hot-fire testing, and future developments for these alloys.

Additive Manufacturing↗
NASA NTRS1980

Thunderstorm-environment interactions determined with three-dimensional trajectories

Diagnostically determined three dimensional trajectories were used to reveal some of the scale interaction processes that occur between convective storms and their environment. Data from NASA's fourth Atmospheric Variability Experiment are analyzed. Two intense squall lines and numerous reports of severe weather occurred during the period. Convective storm systems with good temporal and spatial continuity are shown to be related to the development and movement of short wave circulation systems aloft that propagate eastward within a zonal mid tropospheric wind pattern. These short wave systems are found to produce the potential instability and dynamic triggering needed for thunderstorm formation. The environmental flow patterns, relative to convective storm systems, are shown to produce large upward air parcel movements in excess of 50 mb/3h in the immediate vicinity of the storms. The air undergoing strong lifting originates as potentially unstable low level air traveling into the storm environment from southern and southwestern directions. The thermo and hydrodynamical processes that lead to changes in atmospheric structure before, during, and after convective storm formation are described using total time derivatives of pressure or net vertical displacement, potential temperature, and vector wind calculated by following air parcels.

Wilson, G. S.↗
NASA NTRS2003

Noncoherent Tracking of a Source of a Data-Modulated Signal

A proposed tracking receiver system containing three suitably positioned antenna elements and special signal-processing equipment would determine the direction of incidence of a microwave signal containing spread-spectrum digital data modulation. If the system were to contain two sets of antenna elements separated by a known baseline, it could determine the location of the transmitter as the intersection of the lines of incidence on the two antennas. Such systems could be used for diverse purposes in outer space and on Earth, including tracking astronauts and small robotic spacecraft working outside a spacecraft or space station, and locating cellular telephones from which distress calls have been made. The principle of operation does not require the transmission of a special identifying or distress signal by the cellular telephone or other transmitter to be tracked; instead, the system could utilize the data signal routinely sent by the transmitter, provided that the signal had the characteristics needed for processing.

Arndt, G. Dickey↗
NASA NTRS2012

Cognitive Bias in the Verification and Validation of Space Flight Systems

Cognitive bias is generally recognized as playing a significant role in virtually all domains of human decision making. Insight into this role is informally built into many of the system engineering practices employed in the aerospace industry. The review process, for example, typically has features that help to counteract the effect of bias. This paper presents a discussion of how commonly recognized biases may affect the verification and validation process. Verifying and validating a system is arguably more challenging than development, both technically and cognitively. Whereas there may be a relatively limited number of options available for the design of a particular aspect of a system, there is a virtually unlimited number of potential verification scenarios that may be explored. The probability of any particular scenario occurring in operations is typically very difficult to estimate, which increases reliance on judgment that may be affected by bias. Implementing a verification activity often presents technical challenges that, if they can be overcome at all, often result in a departure from actual flight conditions (e.g., 1-g testing, simulation, time compression, artificial fault injection) that may raise additional questions about the meaningfulness of the results, and create opportunities for the introduction of additional biases. In addition to mitigating the biases it can introduce directly, the verification and validation process must also overcome the cumulative effect of biases introduced during all previous stages of development. A variety of cognitive biases will be described, with research results for illustration. A handful of case studies will be presented that show how cognitive bias may have affected the verification and validation process on recent JPL flight projects, identify areas of strength and weakness, and identify potential changes or additions to commonly used techniques that could provide a more robust verification and validation of future systems.

Larson, Steve↗
NASA NTRS1999

Ultralow Energy Electron Attachment at Sub-Millielectron Volt Resolution

The technique of rare-gas photoionization has been extended by use of direct laser ionization to electron energies epsilon in the range 0-100 meV, with a resolution Delta(epsilon) of 0.4-0.5 meV (FWHM). Tunable UV light at (Lambda)276 nm is produced using a pulsed Nd:YAG laser and nonlinear mixing techniques. The beam is frequency tripled in a pulsed jet of xenon. The VUV radiation, tunable at (Lambda)92 nm, is then used to photoionize Xe at its 2P(sub 1/2) threshold (single-photon ionization). The photoelectrons produced interact with admixed target gas to generate negative ions through the s-wave capture process. Recent results in electron attachment to SF(sub 6) will be reported which show resonance structure at the opening of the ground-state vibrational channels. This structure corresponds to the process of vibrational excitation + attachment, which is superimposed on the underlying s-wave (direct) capture process. It should be a general phenomenon, present in a wide variety of zero-energy electron attaching molecules.

Chutjian, A.↗
DOE OSTI2018

PIMS: Memristor-Based Processing-in-Memory-and-Storage.

Continued progress in computing has augmented the quest for higher performance with a new quest for higher energy efficiency. This has led to the re-emergence of Processing-In-Memory (PIM) ar- chitectures that offer higher density and performance with some boost in energy efficiency. Past PIM work either integrated a standard CPU with a conventional DRAM to improve the CPU- memory link, or used a bit-level processor with Single Instruction Multiple Data (SIMD) control, but neither matched the energy consumption of the memory to the computation. We originally proposed to develop a new architecture derived from PIM that more effectively addressed energy efficiency for high performance scientific, data analytics, and neuromorphic applications. We also originally planned to implement a von Neumann architecture with arithmetic/logic units (ALUs) that matched the power consumption of an advanced storage array to maximize energy efficiency. Implementing this architecture in storage was our original idea, since by augmenting storage (in- stead of memory), the system could address both in-memory computation and applications that accessed larger data sets directly from storage, hence Processing-in-Memory-and-Storage (PIMS). However, as our research matured, we discovered several things that changed our original direc- tion, the most important being that a PIM that implements a standard von Neumann-type archi- tecture results in significant energy efficiency improvement, but only about a O(10) performance improvement. In addition to this, the emergence of new memory technologies moved us to propos- ing a non-von Neumann architecture, called Superstrider, implemented not in storage, but in a new DRAM technology called High Bandwidth Memory (HBM). HBM is a stacked DRAM tech- nology that includes a logic layer where an architecture such as Superstrider could potentially be implemented.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Manufacturing Supply Chain Development for Modular Solar-Thermochemical Conversion Platform - CRADA 387 (Final Report)

Modular chemical process intensification (MCPI) is an emerging field where chemical processing is performed using small-scale modular equipment instead of conventional large centralized chemical plants. Conventional chemical plants benefit from economies of scale that encourage scale-up to ever larger plants. A goal of MCPI is to develop technology that intensifies processing so that equipment can be dramatically smaller and integrated into modular systems. Scale-up occurs by adding more modules in parallel rather than making the equipment larger. A key concept is that equipment and modules can ultimately be cheaper by leveraging economies of mass production, analogous to the automotive industry, in manufacturing the equipment. This project made significant progress toward this outcome by meeting the RAPID institute metric to reduce equipment cost by 20% for each doubling in manufacturing volume. The MCPI application was thermochemical technology that is being commercialized by STARS Technology Corporation, one of the CRADA partners. The technology converts solar and renewable power to chemical energy to produce renewable hydrogen, fuels, and chemicals. The benefit to the public is reduction in greenhouse gases that are contributing to climate change. The project transitioned the steam methane reforming (SMR) reactor from conventional fabrication methods to additive manufacturing (AM) direct metal laser sintering (DMLS) process. This is projected to reduce the cost of making a reactor by 58% when producing 100 reactors per year. Innovations in the DMLS process produced a patented design that reduces reactor weight by 60%. Reductions in material costs and processing time extend the DMLS advantage to higher production volumes. The new design promises to be 38% cheaper than the conventional processes at 1000 units per year. The resulting 87% reduction in the steam methane reforming (SMR) module cost in scaling from current costs meets the RAPID metric. The project was successful in producing and testing the first ever additively manufactured SMR reactors. A reactor achieved over 82% efficiency in converting electric power to chemical energy, which is a world record for an inductively heated SMR. The project has contributed to the design and assembly of a first demonstration plant that is headed to a hydrogen bus filling station in Thousand Palms, CA.

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

Laboratory simulation of organic geochemical processes.

Discussion of laboratory simulations that are important to organic geochemistry in that they provide direct evidence relating to geochemical cycles involving carbon. Reviewed processes and experiments include reactions occurring in the geosphere, particularly, short-term diagenesis of biolipids and organochlorine pesticides in estuarine muds, as well as maturation of organic matter in ancient sediments.

Eglinton, G.↗
NASA NTRS2015

Testing of an Arcjet Thruster with Capability of Direct-Drive Operation

Electric thrusters typically require a power processing unit (PPU) to convert the spacecraft provided power to the voltage-current that a thruster needs for operation. Testing has been initiated to study whether an arcjet thruster can be operated directly with the power produced by solar arrays without any additional conversion. Elimination of the PPU significantly reduces system-level complexity of the propulsion system, and lowers developmental cost and risk. The work aims to identify and address technical questions related to power conditioning and noise suppression in the system and heating of the thruster in long-duration operation. The apparatus under investigation has a target power level from 400-1,000 W. However, the proposed direct-drive arcjet is potentially a highly scalable concept, applicable to solar-electric spacecraft with up to 100's of kW and beyond. A direct-drive electric propulsion system would be comprised of a thruster that operates with the power supplied directly from the power source (typically solar arrays) with no further power conditioning needed between those two components. Arcjet thrusters are electric propulsion devices, with the power supplied as a high current at low voltage; of all the different types of electric thruster, they are best suited for direct drive from solar arrays. One advantage of an arcjet over Hall or gridded ion thrusters is that for comparable power the arcjet is a much smaller device and can provide more thrust and orders of magnitude higher thrust density (approximately 1-10 N/sq m), albeit at lower I(sub sp) (approximately 800-1000 s). In addition, arcjets are capable of operating on a wide range of propellant options, having been demonstrated on H2, ammonia, N2, Ar, Kr, Xe, while present SOA Hall and ion thrusters are primarily limited to Xe propellant. Direct-drive is often discussed in terms of Hall thrusters, but they require 250-300 V for operation, which is difficult even with high-voltage solar arrays. The arcjet requires under 100 V, which is more in-line with what is easily possible with a solar array. Direct-drive of an electric propulsion system confers the advantage of reducing or eliminating the power processing unit (PPU) that is typically needed to convert the spacecraft-provided power to the voltage and current needed for thruster operation. Since the PPU is typically the most expensive piece of an electric thruster system, from both a fabrication and qualification standpoint, its elimination offers the potential for major reductions in system cost and risk. The design of the arcjet built for this effort was based on previous low power (1 kW class) arcjets. It has a precision machined 99.95% pure tungsten anode which also serves as the nozzle. The anode constrictor region is 1 mm (0.040-in) diameter and 1 mm (0.040-in) long. The cathode is a tungsten welding electrode doped with LaO2; its tip was precision ground to a 30◦ angle ending in a blunt end. The two electrodes are separated by a boron-nitride insulator which also serves as the propellant injection manifold; it ends in six small holes which introduce the propellant gas in the diverging section of the nozzle, directly adjacent to the cathode. The electrodes and insulator are housed in a stainless-steel outer-body, with a Macor insulator at the mid-plane to provide thermal isolation between the front and back halves of the device. The gas seals were made using Grafoil gaskets. Figure 1A shows the assembled thruster in the vacuum chamber; figure 1B shows the thruster in operation on argon at a flow rate of 676 sccm (20 mg/s). Initial testing was conducted in a 3.5-ft diameter vacuum chamber; the ultimate pressure reached during quasi-steady operation of the thruster was about 330 millitorr. The thruster was powered with a high-current, 0-100A, 15 kW power supply. The discharge was initiated with a high-voltage (approximately 10 kV) spark initiator that was isolated from the supply by a stack of diodes. The testing indicated that an operating point exists within the I-V characteristics that is compatible with direct-drive solar-electric operation; for a flow rate of 20 mg/s (argon) the arc could be sustained at a voltage of about 20 V and a current of 25 A (500W).

Martin, Adam K.↗
DOE OSTI2024

Additively Manufactured, Lightweight, Low-Cost Composite Vessels for Compressed Natural Gas Fuel Storage

This project will develop a process to combine AM via direct ink writing (DIW) technology for CFC printing and to use design optimization tools pioneered at LLNL, with advances in resin/composite formulation enabled by chemical and nano-material modification to produce lightweight low-cost CNG tanks. Our approach will yield sub-scale prototype composite pressure tanks equivalent to Type-5 CNG vessel designs that demonstrate a potential cost-benefit advantage. Central to our vision is using agile AM and design based on computationally informed DIW of both short and continuous CF, further coupled with high-performance thermoset polymer matrixes modified by emergent nanomaterials. Our single-stage, multi-material AM technology, combined with a decreased volume fraction of CF and an increased proportion of economically advantaged short fiber, all together drive the reduction in manufacturing time and overall cost. Importantly, reductions in continuous fiber and overall fiber volume fraction will be achieved without detriment to the mechanical strength of the composite vessel. This will be achieved by employing a single process using multi materials grading involving a thermoset resin “ink” modified with aligned nanoplatelets to leverage the efficient tortuous-path gas barrier effect, printed as an inner flexible gas barrier as the initial stage in our manufacturing process before compositionally grading the AM feedstock in real-time to transition to a rigid, structural CF-filled resin. The proposed hybrid construction is projected to achieve pressure ratings at a service range of 2,900–3,600 psi with a 3× burst safety factor comparable to conventional filament-wound composite tanks with an estimated 30–50% reduction in total manufacturing cost.

03 NATURAL GAS↗
DOE OSTI2023

Zinc‐Imidazolate Films as an All‐Dry Resist Technology

Here, motivated by the drawbacks of solution phase processing, an all‐dry resist formation process is presented that utilizes amorphous zinc‐imidazolate (aZnMIm) films deposited by atomic/molecular layer deposition (ALD/MLD), patterned with electron beam lithography (EBL), and developed by novel low temperature (120 °C) gas phase etching using 1,1,1,5,5,5‐hexafluoroacetylacetone (hfacH) to achieve well‐resolved 22 nm lines with a pitch of 30 nm. The effects of electron beam irradiation on the chemical structure and hfacH etch resistance of aZnMIm films are investigated, and it is found that electron irradiation degrades the 2‐methylimidazolate ligands and transforms aZnMIm into a more dense material that is resistant to etching by hfacH and has a C:N:Zn ratio effectively identical to that of unmodified aZnMIm. These findings showcase the potential for aZnMIm films to function in a dry resist technology. Sensitivity, contrast, and critical dimensions of the patterns are determined to be 37 mC cm −2 , 0.87, and 29 nm, respectively, for aZnMIm deposited on silicon substrates and patterned at 30 keV. This work introduces a new direction for solvent‐free resist processing, offering the prospect of scalable, high‐resolution patterning techniques for advanced semiconductor fabrication processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Direct HCN synthesis via plasma-assisted conversion of methane and nitrogen

Hydrogen cyanide (HCN) is synthesized from ammonia (NH 3 ) and methane (CH 4 ) at ~1200°C over a Pt catalyst. Ammonia synthesis entails several complex, highly emitting processes. Plasma-assisted HCN synthesis directly from CH 4 and nitrogen (N 2 ) could be pivotal for on-demand HCN production. Here, we evaluate the potential of dielectric barrier discharge (DBD) N 2 /CH 4 plasma for decentralized catalyst-free selective HCN production. We demonstrate a single-step conversion of methane and nitrogen to HCN with a 72% yield at <300°C. HCN is favored at low CH 4 concentrations with ethane (C 2 H 6 ) as the secondary product. We propose a first-principles microkinetic model with few electron impact reactions. The model accurately predicts primary product yields and elucidates that methyl radical (·CH 3 ) is a common intermediate in HCN and C 2 H 6 synthesis. Compared to current industrial processes, N 2 /CH 4 DBD plasma can achieve minimal CO 2 emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗