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DOE OSTI2024

Non-Invasive Biophysical Techniques to Monitor the Structural Plasticity of the Photosynthetic Machinery of Live Diatom Cells

The photosynthetic performance of diatoms depends largely on the organization and structural flexibility of their thylakoid membranes, the densely packed, highly organized membrane vesicles in which light reactions of photosynthesis occur. Different regulatory mechanisms that fine tune the photosynthetic functions affect the organization of the photosynthetic machinery at different levels of structural complexity, from the level of individual protein complexes to the macroarray of membrane proteins and the remodeling of the entire thylakoid membrane system. To monitor these reorganizations, non-invasive techniques are of special value. In this chapter, we focus our attention on three of these techniques, which have been demonstrated to provide unique and useful information on the structure and structural and functional plasticity of live diatom cells: (i) circular dichroism (CD) spectroscopy, which has provided unique information on the chiral (macro-)organization of protein complexes and on their rapid, reversible reorganizations, fine-tuning the light-harvesting processes, as well as on variations in the short-range excitonic interactions in the antenna complexes; (ii) small-angle neutron scattering (SANS), which has been used to determine the periodic organization of the thylakoid membranes and to monitor reversible ultrastructural changes on the time-scale of minutes, induced by variations in the environmental conditions such as changes in temperature or light intensity; and (iii) electrochromic shift absorbance transients (ΔA ECS ), a spectroscopic tool which has been shown to be capable of identifying distinct functional groups of the light-harvesting carotenoid fucoxanthin in different diatoms and in cells exposed to different light intensities. Future use of these techniques will most certainly contribute to the deeper understanding of key regulatory mechanisms of photosynthesis in diatoms.

Szabo, Milan↗

DOE OSTI2020

Comparison of Dead-Time Effects in a WPT System Inverter for Different Fixed-Frequency Modulation Techniques

In this paper, a comparative study of the dead-time effects in a wireless power transfer (WPT) system inverter is performed for different fixed-frequency control techniques. The dead-time is provided between the complementary switching instances of the inverter phase-legs to ensure safe operation of the input power source. Under certain operating conditions, the dead-time results in waveform distortions or voltage-polarity reversal (VPR) at the inverter output. The VPR affects the switching characteristics, harmonic spectrum, switching losses, and output voltage/power of the system. A detailed analysis of the dead-time effect on the WPT system parameters such as output voltage and output power is conducted for the different fixed-frequency control strategies (i.e., traditional phase-shift control, asymmetrical clamped-mode, and asymmetrical duty-cycle control). Furthermore, the impact of dead-time on the inverter switching losses is compared for the different control strategies.

Kavimandan, Utkarsh↗

DOE OSTI2023

Single-shot switching in Tb/Co-multilayer based nanoscale magnetic tunnel junctions

Magnetic tunnel junctions (MTJs) are elementary units of magnetic memory devices. For high-speed and low-power data storage and processing applications, fast reversal of the magnetization by an ultrashort laser pulse is extremely important. Here we demonstrate single-shot switching of Tb/Co-multilayer based nanoscale MTJs by combining the optical writing and the electrical read-out methods. A 90-fs-long laser pulse switches the magnetization of the storage layer (SL). The change in the tunneling magnetoresistance (TMR) between the SL and a reference layer (RL) is probed electrically across the oxide barrier. Single-shot switching is demonstrated by varying the cell diameter from 300 nm to 20 nm. The anisotropy, magnetostatic coupling, and switching probability exhibit cell-size dependence. By suitable association of laser fluence and magnetic field, successive commutation between high-resistance and low-resistance states is achieved. The nature of the magnetization reversal of both SL and RL in a continuous film is probed with a depth-resolved magneto-optical Kerr effect (MOKE) magnetometry. The ultrafast dynamics in the continuous full-MTJ stack is investigated with the time-resolved pump–probe technique. Our experimental findings provide strong support for the growing interest in ultrafast spintronic devices.

36 MATERIALS SCIENCE↗

NASA NTRS1972

A real time spectrum to dose conversion system

A system has been developed which permits the determination of dose in real time or near real time directly from the pulse-height output of a radiation spectrometer. The technique involves the use of the resolution matrix of a spectrometer, the radiation energy-to-dose conversion function, and the geometrical factors, although the order of matrix operations is reversed. The new technique yields a result which is mathematically identical to the standard method while requiring no matrix manipulations or resolution matrix storage in the remote computer. It utilizes only a single function for each type dose required and each geometric factor involved.

Farmer, B. J.↗

NASA NTRS1986

The near-earth cross-tail current sheet - Detailed ISEE 1 and 2 case studies

Three near geomagnetic tail current sheet crossings of the ISEE 1 and 2 satellites, on April 5, 1979, are examined in detail. All are assoicated with the passage of an interplanetary shock and the region of variable solar wind pressure behind it. The general geometry of field reversing current sheets is discussed, and this geometry is examined for the cases studied, by using the ISEE 1 and 2 coorbiting satellite data sets. A new technique is employed which removes the effects of a variable sheet normal velocity for the first time. This allows us to calculate firm upper bounds on the current sheet thicknesses, and by utilizing certain physically motivated assumptions, determine the most probable actual sheet thicknesses, and inclinations of the field lines within these sheets. Current density profiles derived with this technique show the main cross-tail current sheet to be a structure that is many thermal ion-gyroradii thick and which is sometimes imbedded in a region that is three or more times thicker and contains much smaller current densities. These profiles also exhibit a considerable amount of fine structure in the sheet which appears as narrow peaks in the current density distributions. Possible explanations for these structures, and for the overall sheet structure itself, are examined.

Mccomas, D. J.↗

DOE OSTI2021

Importance of Superstructure in Stabilizing Oxygen Redox in P3‐Na 0.67 Li 0.2 Mn 0.8 O 2

Abstract Activation of oxygen redox represents a promising strategy to enhance the energy density of positive electrode materials in both lithium and sodium‐ion batteries. However, the large voltage hysteresis associated with oxidation of oxygen anions during the first charge represents a significant challenge. Here, P3‐type Na 0.67 Li 0.2 Mn 0.8 O 2 is reinvestigated and a ribbon superlattice is identified for the first time in P3‐type materials. The ribbon superstructure is maintained over cycling with very minor unit cell volume changes in the bulk while Li ions migrate reversibly between the transition metal and Na layers at the atomic scale. In addition, a range of spectroscopic techniques reveal that a strongly hybridized Mn 3d–O 2p favors ligand‐to‐metal charge transfer, also described as a reductive coupling mechanism, to stabilize reversible oxygen redox. By preparing materials under three different synthetic conditions, the degree of ordering between Li and Mn is varied. The sample with the maximum cation ordering delivers the largest capacity regardless of the voltage windows applied. These findings highlight the importance of cationic ordering in the transition metal layers, which can be tuned by synthetic control to enhance anionic redox and hence energy density in rechargeable batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2022

A multi-plex protein expression system for production of complex enzyme formulations in Trichoderma reesei

Abstract Heterologous protein production has been challenging in the hyper-cellulolytic fungus, Trichoderma reesei as the species is known for poor transformation efficiency, low homologous recombination frequency, and marginal screening systems for the identification of successful transformants. We have applied the 2A-peptide multi-gene expression system to co-express four proteins, which include three cellulases: a cellobiohydrolase (CBH1), an endoglucanase (EG1), and a β-D-glucosidase (BGL1), as well as the enhanced green fluorescent protein (eGFP) marker protein. We designed a new chassis vector, pTrEno-4X-2A, for this work. Expression of these cellulase enzymes was confirmed by real-time quantitative reverse transcription PCR and immunoblot analysis. The activity of each cellulase was assessed using chromogenic substrates, which confirmed the functionality of the enzymes. Expression and activity of these enzymes were proportional to the level of eGFP fluorescence, thereby validating the reliability of this screening technique. An 18-fold differencein protein expression was observed between the first and third genes within the 2A-peptide construct. The availability of this new multi-gene expression and screening tool is expected to greatly impact multi-enzyme applications, such as the production of complex commercial enzyme formulations and metabolic pathway enzymes, especially those destined for cell-free applications.

09 BIOMASS FUELS↗

NASA NTRS1978

Observation of gravity waves during the extreme tornado outbreak of 3 April 1974

A continuous wave-spectrum high-frequency radiowave Doppler sounder array was used to observe upper-atmospheric disturbances during an extreme tornado outbreak. The observations indicated that gravity waves with two harmonic wave periods were detected at the F-region ionospheric height. Using a group ray path computational technique, the observed gravity waves were traced in order to locate potential sources. The signals were apparently excited 1-3 hours before tornado touchdown. Reverse ray tracing indicated that the wave source was located at the aurora zone with a Kp index of 6 at the time of wave excitation. The summation of the 24-hour Kp index for the day was 36. The results agree with existing theories (Testud, 1970; Titheridge, 1971; Kato, 1976) for the excitation of large-scale traveling ionospheric disturbances associated with geomagnetic activity in the aurora zone.

Hung, R. J.↗

NASA NTRS1985

Quality assurance procedures for V378A matrix resin

A characterization methodology has been developed on which to base quality assurance procedures for U.S. Polymeric V378A bismaleimide matrix resin. Chemical composition is established by partition reverse phase and size exclusion liquid chromatography. Cure rheology behavior is quantitatively characterized by dynamic viscoelastic analysis using the parallel plate technique. The overall cure process is characterized by differential scanning calorimetry. The sensitivity of the procedures is evaluated by studying the effects of ambient out time on the chemical end behaviorial properties of the resin.

Hamermesh, C. L.↗

NASA NTRS2017

Reliability Issues with PME and BME Ceramic Capacitors

Exposure of chip MnO2 tantalum capacitors to humid environments might result in increased ESR, leakage currents, and first turn-on failures. However, there is a lack of literature data on the effect of moisture on reverse bias behavior of the parts. The presence of moisture can also result in pop-corning when a high water vapor pressure develops when moisture absorbed in pores of tantalum slugs vaporizes instantly during soldering process resulting in damage to capacitors. A study of kinetics of moisture ingress to and release from active elements of capacitors would allow a better understanding of degradation mechanisms and is important for preventing failures. In this work, a technique for investigation of moisture sorption and desorption in solid chip tantalum capacitors that employs tantalum slugs as a humidity sensor have been developed and kinetics of the process analyzed for different types of capacitors at temperatures from room to 125 C. A model that relates diffusion characteristics of polymer cases and size of the slugs to characteristic times of moisture sorption has been developed. A strong effect of moisture on long-term degradation of reverse bias currents in MnO2 cathode capacitors has been demonstrated and physical mechanisms discussed.

degradation↗

NASA NTRS2017

Kinetics of Moisture Sorption and Reverse Bias Degradation in Chip Tantalum Capacitors

Exposure of chip MnO2 tantalum capacitors to humid environments might result in increased ESR, leakage currents, and first turn-on failures. However, there is a lack of literature data on the effect of moisture on reverse bias behavior of the parts. The presence of moisture can also result in pop-corning when a high water vapor pressure develops when moisture absorbed in pores of tantalum slugs vaporizes instantly during soldering process resulting in damage to capacitors. A study of kinetics of moisture ingress to and release from active elements of capacitors would allow a better understanding of degradation mechanisms and is important for preventing failures. In this work, a technique for investigation of moisture sorption and desorption in solid chip tantalum capacitors that employs tantalum slugs as a humidity sensor have been developed and kinetics of the process analyzed for different types of capacitors at temperatures from room to 125 ºC. A model that relates diffusion characteristics of polymer cases and size of the slugs to characteristic times of moisture sorption has been developed. A strong effect of moisture on long-term degradation of reverse bias currents in MnO2 cathode capacitors has been demonstrated and physical mechanisms discussed.

Teverovsky, Alexander↗

NASA NTRS2017

Kinetics of Moisture Sorption and Reverse Bias Degradation in Chip Tantalum Capacitors

Teverovsky, Alexander↗

DOE OSTI2022

Hardware functional obfuscation with ferroelectric active interconnects

Existing circuit camouflaging techniques to prevent reverse engineering increase circuit-complexity with significant area, energy, and delay penalty. In this paper, we propose an efficient hardware encryption technique with minimal complexity and overheads based on ferroelectric field-effect transistor (FeFET) active interconnects. By utilizing the threshold voltage programmability of the FeFETs, run-time reconfigurable inverter-buffer logic, utilizing two FeFETs and an inverter, is enabled. Judicious placement of the proposed logic makes it act as a hardware encryption key and enable encoding and decoding of the functional output without affecting the critical path timing delay. Additionally, a peripheral programming scheme for reconfigurable logic by reusing the existing scan chain logic is proposed, obviating the need for specialized programming logic and circuitry for keybit distribution. Our analysis shows an average encryption probability of 97.43% with an increase of 2.24%/ 3.67% delay for the most critical path/ sum of 100 critical paths delay for ISCAS85 benchmarks.

42 ENGINEERING↗

DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Breath analysis by ultra-sensitive broadband laser spectroscopy detects SARS-CoV-2 infection

Rapid testing is essential to fighting pandemics such as coronavirus disease 2019 (COVID-19), the disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Exhaled human breath contains multiple volatile molecules providing powerful potential for non-invasive diagnosis of diverse medical conditions. We investigated breath detection of SARS-CoV-2 infection using cavity-enhanced direct frequency comb spectroscopy (CE-DFCS), a state-of-the-art laser spectroscopic technique capable of a real-time massive collection of broadband molecular absorption features at ro-vibrational quantum state resolution and at parts-per-trillion volume detection sensitivity. Using a total of 170 individual breath samples (83 positive and 87 negative with SARS-CoV-2 based on reverse transcription polymerase chain reaction tests), we report excellent discrimination capability for SARS-CoV-2 infection with an area under the receiver-operating-characteristics curve of 0.849(4). Our results support the development of CE-DFCS as an alternative, rapid, non-invasive test for COVID-19 and highlight its remarkable potential for optical diagnoses of diverse biological conditions and disease states.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1961

Proceedings of Meeting on Problems and Techniques Associated with the Decontamination and Sterilization of Spacecraft

The United States is about to embark on an ambitious program of Lunar and Space Exploration. This program will not only serve the needs of the national and international scientific community but will also enhance the prestige of the United States in the eyes of the peoples of the world.There are many problems associated with such pioneering investigations, among which is included the effecting of adequate safe- guards against biological contamination of celestial bodies with ter- restrial microorganisms. In the not too distant future, the reverse problem of preventing contamination of our terrestrial body with extraterrestrial microorganisms must be considered. In order to determine the current status of decontamination and sterilization procedures and to arrive at areas of research required in order to increase the knowledge in this field, the NASA sponsored a meeting at which time this problem was discussed. Invitations to attend this meeting were extended to agencies actively concerned with the development of spacecraft and launch vehicles as well as those groups involved in the investigation and development of decontamination and sterilization techniques. The meeting was held in Washington, D, C. on June 29, 1960. The recorded minutes of this meeting, which have been edited, are included in this paper, as well as a listing of recommendations resulting from the deliberations.

Posner, Jack↗

DOE OSTI2021

Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF

Block-localized wave function is a useful method for optimizing constrained determinants. In this article, we extend the generalized block-localized wave function technique to relativistic two-component framework. Optimization of excited state determinants for two-component wave functions presents a unique challenge because the excited state manifold is often quite dense with degenerate states. Furthermore, we test the degree to which certain symmetries result naturally from the ΔSCF optimization such as time reversal symmetry and symmetry with respect to the total angular momentum operator on a series of atomic systems. Variational optimizations may often break symmetry in order to lower the overall energy, just as unrestricted Hartree-Fock breaks spin symmetry. Overall, we demonstrate that time reversal symmetry is roughly maintained when using Hartree-Fock, but less so when using Kohn-Sham density functional theory. Additionally, maintaining total angular momentum symmetry appears to be system dependent and not guaranteed. Finally, we were able to trace the breaking of total angular momentum symmetry to the relaxation of core electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Estimates of the wavenumber wavelet power spectrum of magnetic fluctuations during magnetic reconnection

Fluctuation analyses of experimental observations generally lack high temporal resolution and are in frequency-space f, contrary to theoretical efforts in wavenumber-space k. This is due to the inherent limits of the Fourier transform, though it is prominent due to the ease of diagnostic implementation. Advances in wavelet-based analysis have provided relief due to its temporal resolution, but in its common use, is still hard to compare to theoretical models. By using the two-point correlation technique in conjunction with large data sets, a wavelet power spectrum in wavenumber-space can be created. Dubbed the wavenumber wavelet power spectrum, this spectrum relates wavenumber to power in time. Further, this analysis technique more closely connects characterizations of experimentally observed fluctuations with other system parameters and theoretical predictions. In this article, we develop the wavenumber wavelet power spectrum using magnetic fluctuations caused by tearing instability driven magnetic reconnection in reproducible, high temperature laboratory plasmas. These dynamic magnetic fluctuations generated in reversed field pinch plasmas are broadband, ranging from the low frequency, 10's of kHz, up to the ion gyroradii frequencies, 100's of kHz. The dominant fluctuations have poloidal and toroidal mode numbers (m,n)=(1,6−10) and can grow to 2%–3% of the mean magnetic field. During these reconnection events, ions, and electrons are energized, magnetic fluctuation amplitudes increase, plasma flow is halted, and the toroidal magnetic flux increases, all on a semi-periodic basis. The newly developed spectrum provides better temporal resolution of spectrum characteristics to correlate with these particle energization phenomena.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗