Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Many electron systems”

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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
NASA NTRS2019

Analyses and Methods of Solid Rocket Motor Material Irradiation at Marshall Space Flight Center

The search for life on other worlds is among humanity’s greatest endeavors. Europa represents the most probable location to discover extraterrestrial life in our solar system, owing to its surface composition of ice covering a liquid water ocean, warmed by the tidal forces of its orbit around Jupiter. Unfortunately, the Jovian system hosts the most intense planetary radiation environment in the solar system due to the charged particles, namely electrons and protons, trapped by Jupiter’s immense magnetic field. Any mission that attempts to approach or land on Europa must survive this radiation environment [Hand et al, 2017]. Radiation effects were identified as a priority risk to the successful development of a de-orbit stage and solid rocket motor (SRM) early in the Europa Lander De-orbit Stage project concept. The effects of primary concern tend to occur very near the outer surface of the SRM. The charged particles deposit their energy quickly and are mostly stopped in the outer metallic case, but a significant portion of radiation penetrates through the bondline and outer propellant regions. High doses of ionizing radiation are known to cause significant changes to mechanical properties of many materials, especially polymers. For polymers such as the rubber-like materials (elastomers) in a solid rocket motor, the primary damage mechanism is known as cross-linking, in which ionization causes the restructuring of the matrix of long polymer chains. Ionization energy breaks the long polymer chains and allows formation of new cross-linked bonding sites. This hardens and often strengthens the polymer, but at the cost of decreased flexibility (or modulus). Propellant, insulation, liner, and pyrotechnic materials were identified as higher risk items, and so were irradiated at Marshall Space Flight Center (MSFC) for investigation of changes in mechanical and ballistic properties. This process required significant levels of analysis to evaluate how the radiation environment evolves within the spacecraft during the mission, and also to evaluate how dose is delivered into test articles within the irradiating facilities.

Caffrey, Jarvis↗
NASA NTRS2019

Analyses and Methods of Solid Rocket Motor Material Irradiation at Marshall Space Flight Center

The search for life on other worlds is among humanity’s greatest endeavors. Europa represents the most probable location to discover extraterrestrial life in our solar system, owing to its surface composition of ice covering a liquid water ocean, warmed by the tidal forces of its orbit around Jupiter. Unfortunately, the Jovian system hosts the most intense planetary radiation environment in the solar system due to the charged particles, namely electrons and protons, trapped by Jupiter’s immense magnetic field. Any mission that attempts to approach or land on Europa must survive this radiation environment [Hand et al, 2017]. Radiation effects were identified as a priority risk to the successful development of a de-orbit stage and solid rocket motor (SRM) early in the Europa Lander De-orbit Stage project concept. The effects of primary concern tend to occur very near the outer surface of the SRM. The charged particles deposit their energy quickly and are mostly stopped in the outer metallic case, but a significant portion of radiation penetrates through the bondline and outer propellant regions. High doses of ionizing radiation are known to cause significant changes to mechanical properties of many materials, especially polymers. For polymers such as the rubber-like materials (elastomers) in a solid rocket motor, the primary damage mechanism is known as cross-linking, in which ionization causes the restructuring of the matrix of long polymer chains. Ionization energy breaks the long polymer chains and allows formation of new cross-linked bonding sites. This hardens and often strengthens the polymer, but at the cost of decreased flexibility (or modulus). Propellant, insulation, liner, and pyrotechnic materials were identified as higher risk items, and so were irradiated at Marshall Space Flight Center (MSFC) for investigation of changes in mechanical and ballistic properties. This process required significant levels of analysis to evaluate how the radiation environment evolves within the spacecraft during the mission, and also to evaluate how dose is delivered into test articles within the irradiating facilities.

Caffrey, Jarvis↗
DOE OSTI2024

Photosynthetic Electron Flows and Networks of Metabolite Trafficking to Sustain Metabolism in Photosynthetic Systems

Photosynthetic eukaryotes have metabolic pathways that occur in distinct subcellular compartments. However, because metabolites synthesized in one compartment, including fixed carbon compounds and reductant generated by photosynthetic electron flows, may be integral to processes in other compartments, the cells must efficiently move metabolites among the different compartments. This review examines the various photosynthetic electron flows used to generate ATP and fixed carbon and the trafficking of metabolites in the green alga Chlamydomomas reinhardtii; information on other algae and plants is provided to add depth and nuance to the discussion. We emphasized the trafficking of metabolites across the envelope membranes of the two energy powerhouse organelles of the cell, the chloroplast and mitochondrion, the nature and roles of the major mobile metabolites that move among these compartments, and the specific or presumed transporters involved in that trafficking. These transporters include sugar-phosphate (sugar-P)/inorganic phosphate (Pi) transporters and dicarboxylate transporters, although, in many cases, we know little about the substrate specificities of these transporters, how their activities are regulated/coordinated, compensatory responses among transporters when specific transporters are compromised, associations between transporters and other cellular proteins, and the possibilities for forming specific ‘megacomplexes’ involving interactions between enzymes of central metabolism with specific transport proteins. Finally, we discuss metabolite trafficking associated with specific biological processes that occur under various environmental conditions to help to maintain the cell’s fitness. These processes include C4 metabolism in plants and the carbon concentrating mechanism, photorespiration, and fermentation metabolism in algae.

Plant Sciences↗
DOE OSTI2021

Dimensionality reduction of the many-body problem using coupled-cluster subsystem flow equations: classical and quantum computing perspective

We discuss reduced-scaling strategies employing recently introduced sub-system embedding sub-algebras coupled-cluster formalism (SES-CC) to describe many-body systems. These strategies utilize properties of the SES-CC formulations where the equations describing certain classes of sub- systems can be integrated into a computational flows composed coupled eigenvalue problems of reduced dimensionality. Additionally, these flows can be defined at the level of the CC Ansatz defined by selected classes of cluster amplitudes, which define the wave function ”memory” of possible partitionings of the many-body system into constituent sub-systems. One of the possible ways of solving these coupled problems is through implementing procedures, where the information is passed between the sub-systems in a self-consistent manner. As a special case, we consider local flow formulations where the so-called local character of correlation effects can be closely related to properties of sub-system embedding sub-algebras employing localized molecular basis. We also generalize flow equations to the time domain and to downfolding methods utilizing double exponential unitary CC Ansatz (DUCC), where reduced dimensionality of constituent sub-problems offer a possibility of efficient utilization of limited quantum resources in modeling realistic systems.

Electron correlation, quantum chemistry, quantum c↗
DOE OSTI2022

Diatom influence on the production characteristics of hydrate-bearing sediments: Examples from Ulleung Basin, offshore South Korea

The Ulleung Basin Gas Hydrate field expeditions in 2007 (UBGH1) and 2010 (UBGH2) sought to assess the Basin's gas hydrate resource potential. Coring operations in both expeditions recovered evidence of gas hydrate, primarily as fracture-filling (or vein type) morphologies in mainly silt-sized, fine-grained sediment, but also as pore-occupying hydrate in the coarser-grained layers of interbedded sand and fine-grained systems. A commonality across many of these occurrences is the presence of diatoms in the fine-grained sediment. Here we tested fine-grained sediment (median grain size <12.5 μm) associated with hydrate occurrences at four UBGH2 sites (UBGH2-2-2, UBGH2-3, UBGH2-6 and UBGH2-11) to investigate potential impacts of diatoms on efforts to extract methane from hydrate, or to tap hydrocarbon reservoirs beneath hydrate-bearing sediment. Two key considerations are: the extent to which diatoms control sediment mechanical properties, and the extent to which pore-water freshening, which occurs as gas hydrate breaks down during resource extraction, alters the diatom control on sediment mechanical properties. We conducted experiments to measure sediment index properties, sedimentation behavior and compressibility to address these considerations. We relied on scanning electron microscope (SEM) imagery and X-ray powder diffraction (XRD) to characterize the sediment mineralogy. Our high-level findings are that at the ~20–45% (by volume) diatom concentrations observed at these UBGH2 sites, sediment compressibility increases with diatom content, but diatoms only appear to increase porosity and permeability at the highest diatom concentration (~45%). Our measurements suggest in situ compression indices of 0.35–0.55 and permeabilities on the order of 0.01milliDarcies (1 × 10 -17 m 2 ) can be anticipated at these sites. Importantly, these properties are not expected to vary significantly upon pore water freshening that accompanies gas hydrate dissociation during production.

58 GEOSCIENCES↗
NASA NTRS2010

Catalyst for Carbon Monoxide Oxidation

In many applications, it is highly desirable to operate a CO2 laser in a sealed condition, for in an open system the laser requires a continuous flow of laser gas to remove the dissociation products that occur in the discharge zone of the laser, in order to maintain a stable power output. This adds to the operating cost of the laser, and in airborne or space applications, it also adds to the weight penalty of the laser. In a sealed CO2 laser, a small amount of CO2 gas is decomposed in the electrical discharge zone into corresponding quantities of CO and O2. As the laser continues to operate, the concentration of CO2 decreases, while the concentrations of CO and O2 correspondingly increase. The increasing concentration of O2 reduces laser power, because O2 scavenges electrons in the electrical discharge, thereby causing arcing in the electric discharge and a loss of the energetic electrons required to boost CO2 molecules to lasing energy levels. As a result, laser power decreases rapidly. The primary object of this invention is to provide a catalyst that, by composition of matter alone, contains chemisorbed water within and upon its structure. Such bound moisture renders the catalyst highly active and very long-lived, such that only a small quantity of it needs to be used with a CO2 laser under ambient operating conditions. This object is achieved by a catalyst that consists essentially of about 1 to 40 percent by weight of one or more platinum group metals (Pt, Pd, Rh, Ir, Ru, Os, Pt being preferred); about 1 to 90 percent by weight of one or more oxides of reducible metals having multiple valence states (such as Sn, Ti, Mn, Cu, and Ce, with SnO2 being preferred); and about 1 to 90 percent by weight of a compound that can bind water to its structure (such as silica gel, calcium chloride, magnesium sulfate, hydrated alumina, and magnesium perchlorate, with silica gel being preferred). Especially beneficial results are obtained when platinum is present in the catalyst composition in an amount of about 5 to 25 (especially 7) percent by weight, SnO2 is present in an amount of about 30 to 40 (especially 40) percent by weight, and silica gel is present in an amount of 45 to 55 (especially 50) percent by weight. The composition of this catalyst was suggested by preliminary experiments in which a Pt/SnO2 catalyst was needed for bound water to enhance its activity. These experimental results suggested that if the water were bound to the surface, this water would enhance and prolong catalyst activity for long time periods. Because the catalyst is to be exposed to a laser gas mixture, and because a CO2 laser can tolerate only a very small amount of moisture, a hygroscopic support for the catalyst would provide the needed H2O into the gas. Silica gel is considered to be superior because of its property to chemisorb water on its surface over a wide range of moisture content.

Davis, Patricia↗
NASA NTRS2012

Bridging the Gap: Use of Spaceflight Technologies for Earth-Based Problems

Spaceflight is colloquially deemed, the final frontier, or the last area which humans have not yet explored in great depth. While this is true, there are still many regions on Earth that remain isolated from the urban, socially and electronically connected world. Because travelling to space requires a great deal of foresight, engineers are required to think creatively in order to invent technologies that are durable enough to withstand the rigors of the unique and often treacherous environment of outer space. The innovations that are a result of spaceflight designs can often be applied to life on Earth, particularly in the rural, isolated communities found throughout the world. The NASA Human Health and Performance Center (NHHPC) is a collaborative, virtual forum that connects businesses, non-profit organizations, academia, and government agencies to allow for better distribution of ideas and technology between these entities (http://www.nasa.gov/offices/NHHPC). There are many technologies that have been developed for spaceflight that can be readily applied to rural communities on Earth. For example, water filtration systems designed for spaceflight must be robust and easily repaired; therefore, a system with these qualifications may be used in rural areas on Earth. This particular initiative seeks to connect established, non-profit organizations working in isolated communities throughout the world with NASA technologies devised for spaceflight. These technologies could include water purification systems, solar power generators, or telemedicine techniques. Applying innovative, spaceflight technologies to isolated communities on Earth provides greater benefits from the same research dollars, thus fulfilling the Space Life Science motto at Johnson Space Center: Exploring Space and Enhancing Life. This paper will discuss this NHHPC global outreach initiative and give examples based on the recent work of the organization.

Brinley, Alaina↗
DOE OSTI2021

Non-Loudon-Fleury Raman scattering in spin-orbit coupled Mott insulators

In this work we revisit the theory of magnetic Raman scattering in Mott insulators with strong spin-orbit coupling, with a major focus on Kitaev materials. We show that Kitaev materials with bond-anisotropic interactions are generally expected to show both one- and two-magnon responses. It is further shown that, in order to obtain the correct leading contributions to the Raman vertex operator R, one must take into account the precise, photon-assisted microscopic hopping processes of the electrons and that, in systems with multiple hopping paths, R contains terms beyond those appearing in the traditional Loudon-Fleury theory. Most saliently, a numerical implementation of the revised formalism to the case of the three-dimensional hyperhoneycomb Kitaev material β– Li 2 Ir O 3 reveals that the non-Loudon-Fleury scattering terms actually dominate the Raman intensity. In addition, they induce a qualitative modification of the polarization dependence, including, e.g., the emergence of a sharp one-magnon peak at low energies, which is not expected in the traditional Loudon-Fleury theory. This peak is shown to arise from microscopic photon-assisted tunneling processes that are of similar type with the ones leading to the symmetric off-diagonal interaction Γ (known to be present in many Kitaev materials), but take the form of a bond-directional magnetic dipole term in the Raman vertex. These results are expected to apply across all Kitaev materials and mark a drastic change of paradigm for the understanding of Raman scattering in materials with strong spin-orbit coupling and multiple exchange paths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Providing hydrogen maser timing stability to orbiting VLBI radio telescope observations by post-measurement compensation of linked frequency standard imperfections

Orbiting VLBI (OVLBI) astronomical observations are based upon measurements acquired simultaneously from ground-based and earth-orbiting radio telescopes. By the mid-1990s, two orbiting VLBI observatories, Russia's Radioastron and Japan's VSOP, will augment the worldwide VLBI network, providing baselines to earth radio telescopes as large as 80,000 km. The challenge for OVLBI is to effectuate space to ground radio telescope data cross-correlation (the observation) to a level of integrity currently achieved between ground radio telescopes. VLBI radio telescopes require ultrastable frequency and timing references in order that long term observations may be made without serious cross-correlation loss due to frequency source drift and phase noise. For this reason, such instruments make use of hydrogen maser frequency standards. Unfortunately, space-qualified hydrogen maser oscillators are currently not available for use on OVLBI satellites. Thus, the necessary long-term stability needed by the orbiting radio telescope may only be obtained by microwave uplinking a ground-based hydrogen maser derived frequency to the satellite. Although the idea of uplinking the frequency standard intrinsically seems simple, there are many 'contaminations' which degrade both the long and short term stability of the transmitted reference. Factors which corrupt frequency and timing accuracy include additive radio and electronic circuit thermal noise, slow or systematic phase migration due to changes of electronic circuit temporal operating conditions (especially temperature), ionosphere and troposphere induced scintillations, residual Doppler-incited components, and microwave signal multipath propagation. What is important, though, is to realize that ultimate stability does not have to be achieved in real-time. Instead, information needed to produce a high degree of coherence in the subsequent cross-correlation operation may be derived from a two-way coherent radio link, recorded and later introduced as compensations adjunct to the VLBI correlation process. Accordingly, this paper examines the technique for stable frequency/time transfer within the OVLBI system, together with a critique of the types of link degradation components which must be compensated, and the figures of merit known as coherence factors.

Springett, James C.↗
NASA NTRS1999

Propulsive Small Expendable Deployer System (ProSEDS) Experiment

ProSEDS is a secondary (i.e. piggyback) payload on a Delta-11 GPS 8 mission scheduled for launch in August 2000. It will test the feasibility of generating generate electrodynamic thrust without propellant using a 5 kilometer conducting wire (tether). The ProSEDS obtains thrust as the tether cuts across the magnetic field, a voltage is induced across the wire. Electrons are attracted to the positively based far end of the wire. Electrons flow downward through the conductive tether. Earth's magnetic field exerts a drag force on the current in the tether segments, that is mechanically transferred via the wire to the stage. The primary objective for the ProSEDs mission is to demonstrate that a significant, measurable electrodynamic thrust through a tether in space. The primary mission will last one day, as the primary battery assures at least three orbits of data will be collected, the remaining power will be provided by the secondary battery, which uses tether generated power to recharge. The extended mission begins using the power provided through the tether, and wil terminate when a system ceases to function; (i.e., either degradation of the tether,through Atomic Oxygen contact, a micrometeoroid or other debris impact, or another malfunction.) The technology has many potential applications. Amongst the applications, which are reviewed in detail, are: (1) satellite deorbit, (2) reboost of the International Space Station, (3) propellantless reusable Orbit Transfer Vehicles, (4) Propulsion and power generation for future Jovian missions.

Johnson, Les↗
DOE OSTI2022

Rare Earth and Transition Metal Containing Glasses

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Du, Jincheng↗
DOE OSTI2025

Enabling Low-Temperature (LTP) Ignition Technologies for Multi-Mode Engines through the Development of a Validated High-Fidelity LTP Model for Predicative Simulations Tools

The goal of multi-mode engine architectures is to extend current lean-burn dilution limits with renewable fuels, which requires spark plugs to deposit high energies (hundreds of mJ) in order to initiate ignition and complete combustion. At elevated energy deposition rates, spark plugs experience increased electrode erosion and thermal losses, which ultimately shortens the spark-plug lifetime and lowers ignition efficiency. As such, in order to safeguard the efficiency gains of multi-mode concepts, new and improved ignition technologies are required. Recently, non-equilibrium low-temperature plasmas (LTP) have been shown to promote energy-efficient ignition via quenching and transport of electronically excited atoms and molecules, selective radical production and fast heating of hydrocarbon/air mixtures [1-2]. Thus, LTP is seen as a technology that can potentially improve the energy extraction efficiency of fuels, while enabling kinetically controlled combustion modes towards fuel leaner conditions to realize current DOE VTO goals of improving the sustainability of future mobility [3]. Although many previous studies have demonstrated the efficacy of plasma-assisted ignition to enhance combustion, the detailed enhancement mechanisms remain largely unknown, especially for oxygenated fuels and at elevated pressures that are most relevant to practical engine conditions. These barriers hinder the development of accurate and comprehensive numerical models that seek to describe LTP-based ignition in existing engine design software tools and methods. Current state-of-the-art simulation capabilities for LTP ignition systems are in need of improvements since they deliver qualitative results only due to important limitations of existing approaches. Firstly, validated kinetic models with elementary steps for plasma discharges in oxygenated fuel/air mixtures of relevance to the transportation sector are required. Such kinetic models do not exist at present and will be developed and validated within this project. Secondly, plasma discharges and reactive mixture ignition are multi-scale, unsteady processes requiring high-performance numerical methods and software that execute efficiently on DOE supercomputers. Such software does not exist at present and will be developed and applied to practical LTP ignition scenarios as part of this project. Thirdly, experimental databases that are tailored to serve as benchmark in support of the development of predictive computational models of LTP ignition do not exist and will be part of this project.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1993

Design and test of electromechanical actuators for thrust vector control

New control mechanisms technologies are currently being explored to provide alternatives to hydraulic thrust vector control (TVC) actuation systems. For many years engineers have been encouraging the investigation of electromechanical actuators (EMA) to take the place of hydraulics for spacecraft control/gimballing systems. The rationale is to deliver a lighter, cleaner, safer, more easily maintained, as well as energy efficient space vehicle. In light of this continued concern to improve the TVC system, the Propulsion Laboratory at the NASA George C. Marshall Space Flight Center (MSFC) is involved in a program to develop electromechanical actuators for the purpose of testing and TVC system implementation. Through this effort, an electromechanical thrust vector control actuator has been designed and assembled. The design consists of the following major components: Two three-phase brushless dc motors, a two pass gear reduction system, and a roller screw, which converts rotational input into linear output. System control is provided by a solid-state electronic controller and power supply. A pair of resolvers and associated electronics deliver position feedback to the controller such that precise positioning is achieved. Testing and evaluation is currently in progress. Goals focus on performance comparisons between EMA's and similar hydraulic systems.

Cowan, J. R.↗
DOE OSTI2021

Materials challenges for quantum technologies based on color centers in diamond

Emerging quantum technologies require precise control over quantum systems of increasing complexity. Defects in diamond, particularly the negatively charged nitrogen-vacancy center, are a promising platform with the potential to enable technologies ranging from ultra-sensitive nanoscale quantum sensors, to quantum repeaters for long distance quantum networks, to simulators of complex dynamical processes in many-body quantum systems, to scalable quantum computers. While these advances are due in large part to the distinct material properties of diamond, the uniqueness of this material also presents difficulties, and there is a growing need for novel materials science techniques for characterization, growth, defect control, and fabrication dedicated to realizing quantum applications with diamond. In this article we identify and discuss the major materials science challenges and opportunities associated with diamond quantum technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermal conductivity of multilayer polymer-nanocomposite thin films

The development of electrical insulators that are thermally conducting is critical for thermal management applications in many advanced electronics and electrical devices. Here, we synthesized polymer nanocomposite (PNC) films composed of polymers [polyethylenimine, poly(vinylamine), poly(acrylic acid), and poly(ethylene oxide)] and dielectric fillers (montmorillonite clay and hexagonal boron nitride) by layer-by-layer technique. The cross-plane thermal conductivity (k⊥) of the film was measured by the 3ω method. The effect of various factors such as film growth, filler type, filler volume fraction, polymer chemical structures, and temperature on the thermal conductivity is reported. The k⊥ of PNCs with thickness from 37 nm to 1.34 μm was found to be in the range of 0.11 to 0.21 ± 0.02 W m−1 K−1. The k⊥ values were found to be lower than the constituent polymer matrix. The experimental result is compared with existing theoretical models of nanocomposite systems to get insight into heat transfer behavior in such layered films composed of dielectrics and polymers.

Physics↗
DOE OSTI2024

GradDFT. A software library for machine learning enhanced density functional theory

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT: an endeavor with many open questions and technical challenges. In this work, we present GradDFT a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange–correlation energy functionals. GradDFT employs a pioneering parametrization of exchange–correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, GradDFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

Chemistry↗
NASA NTRS2010

Nanoionics-Based Switches for Radio-Frequency Applications

Nanoionics-based devices have shown promise as alternatives to microelectromechanical systems (MEMS) and semiconductor diode devices for switching radio-frequency (RF) signals in diverse systems. Examples of systems that utilize RF switches include phase shifters for electronically steerable phased-array antennas, multiplexers, cellular telephones and other radio transceivers, and other portable electronic devices. Semiconductor diode switches can operate at low potentials (about 1 to 3 V) and high speeds (switching times of the order of nanoseconds) but are characterized by significant insertion loss, high DC power consumption, low isolation, and generation of third-order harmonics and intermodulation distortion (IMD). MEMS-based switches feature low insertion loss (of the order of 0.2 dB), low DC power consumption (picowatts), high isolation (>30 dB), and low IMD, but contain moving parts, are not highly reliable, and must be operated at high actuation potentials (20 to 60 V) generated and applied by use of complex circuitry. In addition, fabrication of MEMS is complex, involving many processing steps. Nanoionics-based switches offer the superior RF performance and low power consumption of MEMS switches, without need for the high potentials and complex circuitry necessary for operation of MEMS switches. At the same time, nanoionics-based switches offer the high switching speed of semiconductor devices. Also, like semiconductor devices, nanoionics-based switches can be fabricated relatively inexpensively by use of conventional integrated-circuit fabrication techniques. More over, nanoionics-based switches have simple planar structures that can easily be integrated into RF power-distribution circuits.

Nessel, James↗
DOE OSTI2021

Multimodal imaging of oil-in-water bilgewater emulsion and biofilms

Bilgewater emulsions, consisting of oil and surfactant mixtures in water, affect many aquatic species. Thus development of methods and techniques to treat or mitigate the formation and undesired consequences of shipboard emulsions are urgently needed. This work presents new results of the evolution of the bilgewaer chemical and physical properties using in situ imaging. A Navy O/W emulsion consisting of three oils and a detergent mixture was used as the synthetic bilgewater model [1, 2]. Synthetic oil-in-water (O/W) emulsion droplets were seled in a vacuum compatible microfluidic sample holder and imaged using a suite of tools including scanning electron microscopy (SEM), time-of-flight secondary ion mass spectrometry (ToF-SIMS), confocal laser scanning microscopy, and optical microscopy, highlighting the advantage of multiscale analysis and its applications in waste reduction and treatment in the environment. The transferrable and vacuum compatible microfluidic interface, System for Analysis at the Liquid Vacuum Interface (SALVI), was used in this study. SALVI enabled surface analysis of liquids and liquid-solid interactions using ToF-SIMS and SEM [3, 4]. Its detection window is an aperture of 2 ?m in diameter open to vacuum, permitting direct detection of the liquid surface. Liquid is withheld by surface tension within the aperture. The interface is composed of a silicon nitride membrane and polydimethylsiloxane microchannel [3, 4]. A variety of samples including complex liquid mixtures, ionic liquids, single mammalian cells, live biofilms, and solid-electrolyte interface have been analyzed using in situ imaging [5, 6]. The feasibility of using SALVI for in situ SEM imaging of nanoparticles and colloids in liquid was recently demonstrated [7]. This paper shows new findings of multimodal imaging and analysis of synthesized emulsion particles in water. Figure 1 depicts a schematic of multimodal in situ imaging of bilgewater emulsion using SEM and ToF-SIMS. Furthermore, we study the interactions of microbes and bilgewater emulsion. Microbes play an important role in the ocean. We hypothesize that microbes release organics that can act as surfactants that affect bilgewater formation or weakening. We present the first systematic study of emulsions and biofilms and investigate the effects of biofilms on bilgewater emulsions. Pseudomonas was selected as a model strain. Biofilms were cultured in a microchannel to allow culture [8]. Once a thick layer of biofilms was formed, the medium solution was changed to a mixture consisting of 50 % bilgewater emulsion. Dispersed biofilms were collected at 24 hrs. and 48 hrs. after emulsions were introduced into the channel. Bilgewater emulsions, biofilms, and mixtures of bilgewater emulsions and biofilms were analyzed using multiple in situ and ex situ techniques as described earlier. Our findings indicate that biofilms change the chemical makeup of the emulsion surface compositions and emulsion droplet size distribution, confirming the hypothesis that extracellular polymeric substance (EPS) related components released from biofilms can function as surfactants and change the oil-in-water interfaces.

bilgewater, multimodal imaging, biofilms↗