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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Computational screening of fly ash zeolite sorbents for boric acid removal

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca 2+ or Na + /Ca 2+ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

CCR impoundment↗

DOE OSTI2022

Ionic Control over Ferroelectricity in 2D Layered van der Waals Capacitors

The van der Waals layered material CuInP 2 S 6 features interesting functional behavior, including the existence of four uniaxial polarization states, polarization reversal against the electric field through Cu ion migration, a negative-capacitance regime, and reversible extraction of Cu ions. At the heart of these characteristics lies the high mobility of Cu ions, which also determines the spontaneous polarization. Therefore, Cu migration across the lattice results in unusual ferroelectric behavior. Here, we demonstrate how the interplay of polar and ionic properties provides a path to ionically controlled ferroelectric behavior, achieved by applying selected DC voltage pulses and subsequently probing ferroelectric switching during fast triangular voltage sweeps. Using current measurements and theoretical calculations, we observe that increasing DC pulse duration results in higher ionic currents, the buildup of an internal electric field that shifts polarization loops, and an increase in total switchable polarization by ~50% due to the existence of a high polarization phase which is stabilized by the internal electric field. Apart from tuning ferroelectric behavior by selected square pulses, hysteretic polarization switching can even be entirely deactivated and reactivated, resulting in three-state systems where polarization switching is either inhibited or can be performed in two different directions.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Terahertz conductivity of the magnetic Weyl semimetal Mn 3 Sn films

Mn 3 Sn is a noncollinear antiferromagnet which displays a large anomalous Hall effect at room temperature. It is believed that the principal contribution to its anomalous Hall conductivity comes from the Berry curvature. Moreover, dc transport and photoemission experiments have confirmed that Mn 3 Sn may be an example of a time-reversal symmetry breaking Weyl semimetal. Due to a small, but finite moment in the room temperature inverse triangular spin structure, which allows control of the Hall current with the external field, this material has garnered much interest for next generation memory devices and terahertz spintronics applications. In this work, we report a terahertz range study of randomly oriented Mn 3 Sn thin films as a function of temperature. At low frequencies, we found that the optical conductivity can be well described by a single Drude oscillator. The plasma frequency is strongly suppressed in a temperature dependent fashion as one enters the 260 K helical phase. This may be associated with partial gapping of the Fermi surfaces, which comes from breaking translational symmetry along the c-axis. Finally, the scattering rate shows a quadratic temperature dependence below 200 K, highlighting the possible important role of interactions in this compound.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Developing Fuel Cell Electric Powertrain Architectures for Commercial Vehicles

Here, this article addresses the architecture development for a commercial vehicle fuel cell electric powertrain by establishing a clear multi-step formalized workflow that employs a unique technoeconomic solution for architecture selection. The power capability of the fuel cell, the energy capacity and chemistry of the electrical energy storage (battery), the DC-DC converter (including the input current rating and isolation resistance requirements), the traction drive solution, the on-board hydrogen storage solution, and the real-time power-split management of the fuel cell and the battery are all considered and developed in this effort. The methods were used to select architecture for Class 8 urban, regional, and line haul applications. When compared to traditional load-following power-split controllers, an energy management power-split controller can increase system energy efficiency by up to 19.5%. The energy-efficient power-split controller may increase the required battery capacity for an equivalent life by up to 2.6 times. The impact on the total cost of ownership (TCO) for a variety of financial cases demonstrates that high C-rate capable batteries have the potential to provide better TCO solutions over a six-year vehicle life than low C-rate capable batteries. To achieve TCO parity with the 600 A non-isolated DC-DC converter case, the specific choice of the fuel cell DC-DC converter to achieve a target power output based on current levels (from 500 A to 2400 A) shows that efficiency decreases and cost increases due to the higher current, requiring fuel cell prices to decrease by $50–$100/kW, $60–$110/kW, and $100–$220/kW for urban, regional, and line haul applications, respectively. Key recommendations for powertrain system architectures are provided, with specifics based on vehicle dynamics, mission and application characteristics, end customer use-case profile, critical powertrain component costs, and architecture selection cost function. This study rigorously demonstrates the interplay of the above parameters, with a focus on TCO, and provides application decision-makers with a mechanism and well-defined set of impact factors to consider as part of their architecture selection process.

25 ENERGY STORAGE↗

DOE OSTI2020

Electron beam injection from a hollow cathode plasma into a downstream reactive environment: Characterization of secondary plasma production and Si 3 N 4 and Si etching

A material etching system was developed by combining beam electron injection from a direct current (DC) hollow-cathode (HC) electron source with the downstream reactive environment of a remote CF 4 /O 2 low temperature plasma. The energy of the injected beam electrons is controlled using an acceleration electrode biased positively relative to the HC Argon discharge. For an acceleration voltage greater than the ionization potential of Ar, the extracted primary electrons can produce a secondary plasma in the process chamber. We characterized the properties of the secondary plasma by performing Langmuir probe measurements of the electron energy probability function (EEPF) 2.5 cm below the extraction ring. The data indicate the existence of two major groups of electrons, including electrons with a primary beam electron energy which varies as the acceleration voltage is varied, along with low energy electrons produced by ionization of the Ar gas atoms in the process chamber by the injected beam electrons. When combining the HC Ar beam electron with a remote CF 4 /O 2 electron cyclotron wave resonance (ECWR) plasma, the EEPF of both the low energy plasma electron and beam electron components decreases. Additionally, we studied surface etching of Si3N4 and poly-crystalline Si (poly-Si) thin films as a function of process parameters, including the acceleration voltage (0-70 V), discharge current of the HC discharge (1-2 A), pressure (2- 100 mTorr), source to substrate distance (2.5 to 5 cm), and feed gas composition (with or without CF 4 /O 2 ). The direction of the incident beam electrons was perpendicular to the surface. Si 3 N 4 and poly-crystalline silicon etching are seen and indicate an electronneutral synergy effect. No/little remote plasma spontaneous etching was observed for the conditions used in this study, and the etching is confined to the substrate area irradiated by the injected beam electrons. The electron etched Si 3 N 4 surface etching rate profile distribution is confined within a ~30 mm diameter circle, which is slightly broader than the area for which poly-Si etching is seen, and coincides closely with the spatial profile of beam electrons as determined by the Langmuir probe measurements. The magnitude of poly-Si etching rate is by a factor of two times smaller than the Si 3 N 4 etching rate. In this paper, we discuss possible explanations of the data and the role of surface charging.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1997

The Relationship of Subvisible Cirrus Clouds Observed During NASA's Tropical Ozone

Thin, subvisible cirrus (SVC) clouds at the tropical tropopause have been observed by a number of methods in a variety of observational programs, including in situ sampling and aircraft and space-based lidar. Modeling studies suggest that these clouds play an important role in dehydrating tropospheric air as it enters the stratosphere. This is because particles large enough to have significant fall speeds can form under the conditions of slow cooling that are implied by the large horizontal extent of the SVC sheets. The IRA radiation that these clouds absorb, and the upward vertical motion this implies, also make them candidates for a tropical troposphere-to-stratosphere mass transfer mechanism. These sheets were observed on five flights during the Tropical Ozone Transport Experiment (TOTE) by the NASA Langley DIAL lidar aboard NASA's DC-8 research aircraft, operating during December 1995 and February 1996 south of Hawaii (12 S to 21 N). This experiment provided a unique look at these clouds since temperature profiles were available for all the SVC observations. Thus, the observed distributions of SVC's can be compared with the position of the tropopause to establish whether the SVC's are tropospheric or stratospheric. It also allows comparison of TOTE observations with in situ experiments, where water and cloud particle data is available as a function of temperature and potential temperature.

Pfister, L.↗

DOE OSTI2026

Beyond sequence similarity: toward function-based screening of nucleic acid synthesis

Synthetic nucleic acids are a key input to modern biotechnology, yet they represent dual-use materials that require robust screening to mitigate biosecurity risks. The prevailing screening paradigm, which identifies sequences of concern (SoCs) through sequence similarity to controlled pathogens and toxins, may not fully capture risks posed by AI tools that can decouple biomolecular function from reliance on known sequences. Rapidly advancing biodesign capabilities enable the generation of genes and proteins that might evade sequence-based detection. We highlight the critical need for function-based screening approaches that can detect sequences capable of hazardous biological functions, regardless of similarity to known SoCs. We examine the feasibility of function-based screening with an initial focus on proteins, arguing that, while protein sequence space is vast, biologically functional proteins are significantly constrained by biophysical and biochemical requirements that can be learned and modeled. We propose a concrete implementation framework organized along a continuum of complexity, starting with toxins as the most tractable targets before expanding to more complex pathogenic functions. We then discuss open challenges and describe a research and development strategy to address them.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Anodic arc discharge: Why pulsed?

Pulsed anodic arc discharge is a novel synthesis method of nanomaterials by means of low-temperature atmospheric plasma. The technique consists in periodically supplying DC power to two vertically aligned electrodes in the form of short unipolar pulses with peak currents of a few hundred Amperes in helium atmosphere. The pulsed arc plasmas are sustained at frequencies of the order of 1 Hz with around 10% of duty cycle. It constitutes a versatile technique thanks to a series of advantages compared to continuous DC arc processes, in particular: flexibility in the experimental conditions, process stability and repeatability, better utilization of ablating anode material, lower production of macroparticles, and lower thermal loads. Such features are discussed in this article. A brief overview concerning the recent accomplishments of pulsed arc discharge on deposition of carbon nanostructures (graphene and carbon nanotubes) and few-layer flakes of molybdenum disulphide (MoS 2 ) is provided, as well as an outlook on future applications of this method for the discovery of new materials with tailored functional properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Identifying Opportunities at the Interface of Chemistry and Quantum Information Science (Final Technical Report)

This project convened a National Academies committee to identify opportunities and research priorities at the interface of chemistry and quantum information science (QIS). The work culminated in a consensus study report that (1) articulates three fundamental research areas to advance QIS (design and synthesis of molecular qubits; measurement and control of molecular quantum systems; and experimental and computational scaling of qubit design and function), and (2) underscores the importance of cross-disciplinary collaboration, access to facilities and instrumentation, FAIR-aligned data infrastructure, and workforce development initiatives to sustain U.S. leadership in QIS. The report and all other material associated with this project can be downloaded on the project webpage: https://www.nationalacademies.org/projects/DELS-BCST-21-01 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2005

EM Properties of Magnetic Minerals at RADAR Frequencies

Previous missions to Mars have revealed that Mars surface is magnetic at DC frequency. Does this highly magnetic surface layer attenuate RADAR energy as it does in certain locations on Earth? It has been suggested that the active magnetic mineral on Mars is titanomaghemite and/or titanomagnetite. When titanium is incorporated into a maghemite or magnetite crystal, the Curie temperature can be significantly reduced. Mars has a wide range of daily temperature fluctuations (303K - 143K), which could allow for daily passes through the Curie temperature. Hence, the global dust layer on Mars could experience widely varying magnetic properties as a function of temperature, more specifically being ferromagnetic at night and paramagnetic during the day. Measurements of EM properties of magnetic minerals were made versus frequency and temperature (300K- 180K). Magnetic minerals and Martian analog samples were gathered from a number of different locations on Earth.

Stillman, D. E.↗

DOE OSTI2018

Study Results and Plans for Future Improvement of the NSLS-II FOFB System

Currently, the fast orbit feedback (FOFB) system correct the transverse orbit in both planes via air coil magnets installed over low conductivity sections of vacuum chamber (stainless steel bellows) with a fast acquisition (FA) that samples at 10kHz. Bandwidth of a few kHz has been achieved (power-supply + corrector + vacuum chamber) for the purpose that the FOFB bandwidth limitation is not anymore limited by the correctors. The bandwidths of the FOFB system in both planes have been experimentally characterized in the open-loop condition via sinwave excitation method. They are significantly lower than the measurements (2.5kHz in x) done by Weixing Chen et al when the control system was largely bypassed, only from PSI to fast correctors, final to BPM. The estimated dI/dt as a function of the frequency from the beam noise spectrum has been compared to the slew rate of the power supply. The most recent study evidences: after the optimization of fast corrector compensation circuit, the power supply system along shows the 3dB bandwidth of 5.6kHz in the horizontal plane and 3.5kHz in the vertical plane. Preliminary beam studies indicate the potential increase of the system bandwidth and the gain within the FOFB bandwidth. Finally, the plan for combing the FOFB and SOFB systems to correct down to DC has been discussed.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Large amplitude wave packets observed in the ionosphere in association with transverse ion acceleration

Very short duration, large amplitude bursts of monochromatic waves ('spikelets') were detected by the electric field experiment on the sounding rocket MARIE, launched in February 1985 from Churchill, Manitoba. About 35 events were detected, with an average time scale of 5 ms and an average amplitude of 100-150 mV/m. Their frequency varied between 7 and 18 kHz, and there is some evidence that the frequency is a decreasing function of altitude. The bursts are not correlated with any events on the payload, and their occurrence is not related to the rocket's spin or coning. The events were confined to the altitude range 450-650 kilometers. This coincides exactly with the altitude range for which perpendicular (90 deg) ion conics were detected by the particle experiment on the same payload. The 'spikelets' were also correlated one-to-one with small (10-100 mV/m) double-layerlike or shocklike features of similar time scale in the dc electric field data.

Labelle, J.↗

NASA NTRS2022

Power Converter Design for the Europa Lander Motor Controller

This paper will outline the design and test results for the Europa Lander motor controller’s Power Conversion Slice. Europa Lander is a proposed NASA mission concept to send a stationary spacecraft to Jupiter’s Icy Moon, Europa, to search for subsurface biosignatures. The Power Conversion Card is one of the many technologies designed for this mission. The Power Conversion Card’s primary function is to convert the power supplied by the spacecraft battery to usable power for use within the motor controller. In addition, this card provides power system telemetry to the spacecraft computer. This card tolerates Europa’s harsh radiation environment within a protected vault to enable it to survive the external temperatures which can be as low as -184°C during the three-week mission. This design makes use of multiple commercially available radiation hardened electronics, including Cobham’s UT32M0R500 Arm Microcontroller along with VPT’s DC-DC Converters for power conversion. The microcontroller is used to collect local power system telemetry and assess card health autonomously without intervention from the spacecraft’s main computer. This paper will showcase the design behind the prototype and electrical testing results.

Lias, Malcolm↗

DOE OSTI2024

Investigating instabilities in magnetized low-pressure capacitively coupled RF plasma using particle-in-cell (PIC) simulations

The effect of a uniform magnetic field on particle transport in low-pressure radio frequency (RF) capacitively coupled plasma (CCP) has been studied using a particle-in-cell model. Three distinct regimes of plasma behavior can be identified as a function of the magnetic field. In the first regime at low magnetic fields, asymmetric plasma profiles are observed within the CCP chamber due to the effect of $\overrightarrow{E}$ × $\overrightarrow{B}$ drift. As the magnetic field increases, instabilities develop and form self-organized spoke-shaped structures that are distinctly seen within the bulk plasma closer to the sheath. In this second regime, the spoke-shaped coherent structures rotate inside the plasma chamber in the -$\overrightarrow{E}$ × $\overrightarrow{B}$ direction, where $\overrightarrow{E}$ × $\overrightarrow{B}$ are the DC electric and magnetic field vectors, respectively, and the DC electric field exists in the sheath and pre-sheath regions. The spoke rotation frequency is in the megahertz range. As the magnetic field strength increases further, the rotating coherent spokes continue to exist near the sheath. The coherent structures are, however, accompanied by new small-scale incoherent structures originating and moving within the bulk plasma region away from the sheath. This is the third regime of plasma behavior. The threshold values of the magnetic field between these regimes were found not to vary with changing plasma reactor geometry (e.g., area ratio between ground and powered electrodes) or the use of an external capacitor between the RF-powered electrode and the RF source. The threshold values of the magnetic field between these regimes shift toward higher values with increasing gas pressure. Analysis of the results indicates that the rotating structures are due to the lower hybrid instability driven by density gradients and electron-neutral collisions. This paper provides guidance on the upper limit of the magnetic field for instability-free operation in low-pressure CCP-based semiconductor deposition and etch systems that use the external magnetic field for plasma uniformity control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2007

Charge dissipative dielectric for cryogenic devices

A Superconducting Quantum Interference Device (SQUID) is disclosed comprising a pair of resistively shunted Josephson junctions connected in parallel within a superconducting loop and biased by an external direct current (dc) source. The SQUID comprises a semiconductor substrate and at least one superconducting layer. The metal layer(s) are separated by or covered with a semiconductor material layer having the properties of a conductor at room temperature and the properties of an insulator at operating temperatures (generally less than 100 Kelvins). The properties of the semiconductor material layer greatly reduces the risk of electrostatic discharge that can damage the device during normal handling of the device at room temperature, while still providing the insulating properties desired to allow normal functioning of the device at its operating temperature. A method of manufacturing the SQUID device is also disclosed.

Cantor, Robin Harold↗

DOE OSTI2026

Carbon-nitrogen complex as an alternative to the 𝑇 center in Si

A first-principles study of a carbon-nitrogen (CN) impurity complex in silicon is presented as an isoelectronic alternative to the T center [(CCH) Si ]. The latter has been pursued for applications in quantum information science, yet its sensitivity to the presence of hydrogen is still problematic. Our proposed complex has no hydrogen, thereby eliminating this issue. First, we show that the CN complex is stable against decomposition into substitutional and interstitial defects. Next, we show that due to being isoelectronic to the T center, the CN complex has a similar electronic structure, and therefore could be used in similar applications. We assess several low-energy configurations of the CN complex, finding (CN) Si to be stable and have the largest Debye-Waller factor. We predict a zero-phonon line (ZPL) of 828 meV (in the telecom S-band) and a radiative lifetime of 4.2 μs, comparable to the T center. Due to the presence of a bound exciton, choice of the exchange-correlation functional and also supercell-size scaling of the ZPL and transition dipole moment require special scrutiny; we rigorously justify our extrapolation schemes that allow computing values in the dilute limit.

36 MATERIALS SCIENCE↗

NASA NTRS1975

Space Tug Avionics Definition Study. Volume 5: Cost and Programmatics

The baseline avionics system features a central digital computer that integrates the functions of all the space tug subsystems by means of a redundant digital data bus. The central computer consists of dual central processor units, dual input/output processors, and a fault tolerant memory, utilizing internal redundancy and error checking. Three electronically steerable phased arrays provide downlink transmission from any tug attitude directly to ground or via TDRS. Six laser gyros and six accelerometers in a dodecahedron configuration make up the inertial measurement unit. Both a scanning laser radar and a TV system, employing strobe lamps, are required as acquisition and docking sensors. Primary dc power at a nominal 28 volts is supplied from dual lightweight, thermally integrated fuel cells which operate from propellant grade reactants out of the main tanks.

Source record↗

NASA NTRS1980

An interactive modular design for computerized photometry in spectrochemical analysis

A general functional description of totally automatic photometry of emission spectra is not available for an operating environment in which the sample compositions and analysis procedures are low-volume and non-routine. The advantages of using an interactive approach to computer control in such an operating environment are demonstrated. This approach includes modular subroutines selected at multiple-option, menu-style decision points. This style of programming is used to trace elemental determinations, including the automated reading of spectrographic plates produced by a 3.4 m Ebert mount spectrograph using a dc-arc in an argon atmosphere. The simplified control logic and modular subroutine approach facilitates innovative research and program development, yet is easily adapted to routine tasks. Operator confidence and control are increased by the built-in options including degree of automation, amount of intermediate data printed out, amount of user prompting, and multidirectional decision points.

Bair, V. L.↗