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DOE OSTI2025

Influence of Steric and Electronic Properties of P2 Groups on Covalent Inhibitor Binding to SARS-CoV-2 Main Protease

The main protease (MPro) of SARS-CoV-2 is a critical enzyme required for viral replication, making it a prime target for antiviral drug development. Covalent inhibitors, which form a stable interaction with the catalytic C145, have demonstrated strong inhibition of MPro, but the influence of steric and electronic properties of P2 substituents, designed to engage the S2 substrate-binding subsite within the MPro active site, on inhibitor binding affinity remains underexplored. Here, in this study, we design and characterize two hybrid covalent inhibitors, BBH-3 and BBH-4, and present their X-ray crystallographic structures in complex with MPro, providing molecular insights into how their distinct P2 groups, a dichlorobenzyl moiety in BBH-3 and an adamantyl substituent in BBH-4, affect binding conformation and active site adaptability. Comparative structural analyses with previously characterized inhibitors, including BBH-2 and Mcule-5948770040, reveal how the P2 bulkiness and electronic properties influence active site dynamics, particularly through interactions with the S2 and S5 subsites. The P2 group of BBH-3 induces conformational shifts in the S2 helix and the S5 loop, while BBH-4 displaces M49, stabilizing its binding through hydrophobic interactions. Isothermal titration calorimetry further elucidates the impact of P2 modifications on inhibitor affinity, revealing a delicate balance between enthalpic and entropic contributions. The data demonstrate that BBH-3 exhibits less favorable binding, affirming that dichlorobenzyl substitution at the P2 position has a more negative impact on the affinity for MPro than bulky saturated cyclic groups. This underscores the feature that MPro active site malleability may be accompanied by a conformational strain.

SARS-CoV-2↗

DOE OSTI2020

Mechanical Regulation of Photosynthesis in Cyanobacteria

Photosynthetic organisms regulate their responses to many diverse stimuli in an effort to balance light harvesting with utilizable light energy for carbon fixation and growth (source–sink regulation). This balance is critical to prevent the formation of reactive oxygen species that can lead to cell death. However, investigating the molecular mechanisms that underlie the regulation of photosynthesis in cyanobacteria using ensemble-based measurements remains a challenge due to population heterogeneity. Here, to address this problem, we used long-term quantitative time-lapse fluorescence microscopy, transmission electron microscopy, mathematical modelling and genetic manipulation to visualize and analyse the growth and subcellular dynamics of individual wild-type and mutant cyanobacterial cells over multiple generations. We reveal that mechanical confinement of actively growing Synechococcus sp. PCC 7002 cells leads to the physical disassociation of phycobilisomes and energetic decoupling from the photosynthetic reaction centres. We suggest that the mechanical regulation of photosynthesis is a critical failsafe that prevents cell expansion when light and nutrients are plentiful, but when space is limiting. These results imply that cyanobacteria must convert a fraction of the available light energy into mechanical energy to overcome frictional forces in the environment, providing insight into the regulation of photosynthesis and how microorganisms navigate their physical environment.

BASIC BIOLOGICAL SCIENCES,BIOMASS FUELS↗

DOE OSTI2021

The Madison plasma dynamo experiment: A facility for studying laboratory plasma astrophysics

The Madison plasma dynamo experiment (MPDX) is a novel, versatile, basic plasma research device designed to investigate flow driven magnetohydrodynamic instabilities and other high-β phenomena with astrophysically relevant parameters. A 3 m diameter vacuum vessel is lined with 36 rings of alternately oriented 4000 G samarium cobalt magnets, which create an axisymmetric multicusp that contains ∼14 m3of nearly magnetic field free plasma that is well confined and highly ionized (>50%). At present, 8 lanthanum hexaboride (LaB6) cathodes and 10 molybdenum anodes are inserted into the vessel and biased up to 500 V, drawing 40 A each cathode, ionizing a low pressure Ar or He fill gas and heating it. Up to 100 kW of electron cyclotron heating power is planned for additional electron heating. The LaB6cathodes are positioned in the magnetized edge to drive toroidal rotation through J × B torques that propagate into the unmagnetized core plasma. Dynamo studies on MPDX require a high magnetic Reynolds number Rm > 1000, and an adjustable fluid Reynolds number 10 1). Initial results from MPDX are presented along with a 0-dimensional power and particle balance model to predict the viscosity and resistivity to achieve dynamo action.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2016

James Webb Space Telescope Core 2 Test - Cryogenic Thermal Balance Test of the Observatorys Core Area Thermal Control Hardware

The James Webb Space Telescope (JWST), successor to the Hubble Space Telescope, will be the largest astronomical telescope ever sent into space. To observe the very first light of the early universe, JWST requires a large deployed 6.5-meter primary mirror cryogenically cooled to less than 50 Kelvin. Three scientific instruments are further cooled via a large radiator system to less than 40 Kelvin. A fourth scientific instrument is cooled to less than 7 Kelvin using a combination pulse-tube Joule-Thomson mechanical cooler. Passive cryogenic cooling enables the large scale of the telescope which must be highly folded for launch on an Ariane 5 launch vehicle and deployed once on orbit during its journey to the second Earth-Sun Lagrange point. Passive cooling of the observatory is enabled by the deployment of a large tennis court sized five layer Sunshield combined with the use of a network of high efficiency radiators. A high purity aluminum heat strap system connects the three instrument's detector systems to the radiator systems to dissipate less than a single watt of parasitic and instrument dissipated heat. JWST's large scale features, while enabling passive cooling, also prevent the typical flight configuration fully-deployed thermal balance test that is the keystone of most space missions' thermal verification plans. This paper describes the JWST Core 2 Test, which is a cryogenic thermal balance test of a full size, high fidelity engineering model of the Observatory's 'Core' area thermal control hardware. The 'Core' area is the key mechanical and cryogenic interface area between all Observatory elements. The 'Core' area thermal control hardware allows for temperature transition of 300K to approximately 50 K by attenuating heat from the room temperature IEC (instrument electronics) and the Spacecraft Bus. Since the flight hardware is not available for test, the Core 2 test uses high fidelity and flight-like reproductions.

JWST Thermal Core 2 Test↗

DOE OSTI2022

Regulating surface potential maximizes voltage in all-perovskite tandems

The open circuit voltage (V OC ) deficit in perovskite solar cells (PSCs) is greater in wide bandgap (>1.7 eV) cells than in ~1.5 eV perovskites. Quasi-Fermi level splitting (QFLS) measurements reveal V OC -limiting recombination at the electron transport layer (ETL) contact. This, we find, stems from inhomogeneous surface potential and poor perovskite-ETL energetic alignment. Common monoammonium surface treatments fail to address this; instead we introduce diammonium molecules to modify the perovskite surface states and achieve a more uniform spatial distribution of surface potential. Using 1,3-propane diammonium (PDA), QFLS increases by 90 meV, enabling 1.79 eV PSCs with a certified 1.33 V V OC , and > 19% power conversion efficiency (PCE). Incorporating this layer into a monolithic all-perovskite tandem, we report a record V OC of 2.19 V (89% of the Detailed Balance V OC limit) and > 27% PCE (26.3% certified quasi-steady-state). Furthermore, these tandems retain more than 86% of their initial PCE after 500 hrs operation.

14 SOLAR ENERGY↗

DOE OSTI2020

W-band system-on-chip electron cyclotron emission imaging system on DIII-D

Monolithic, millimeter wave “system-on-chip” (SoC) technology has been employed in heterodyne receiver integrated circuit radiometers in a newly developed Electron Cyclotron Emission Imaging (ECEI) system on the DIII-D tokamak for 2D electron temperature profile and fluctuation evolution diagnostics. Here, a prototype module operating in E-band (72-80 GHz) was first employed in a 2 x 10 element array that demonstrated significant improvements over the previous quasi-optical Schottky diode mixer arrays during the 2018 operational campaign of the DIII-D tokamak. For compatibility with International Thermonuclear Experimental Reactor (ITER) relevant scenarios on DIII-D, the SoC ECEI system was upgraded with 20 horn-waveguide receiver modules. Each individual module contains a University of California at Davis designed W-band (75 -110 GHz) receiver die that integrates a broadband low noise amplifier (LNA), a double balanced down-converting mixer, and a x4 multiplier on the local oscillator (LO) chain. A x2 multiplier and two IF amplifiers are packaged and selected to further boost the signal strength as well as downconvert the signal frequency. The upgraded W-band array exhibits > 30 dB additional gain and 20x improvement in noise temperature comparing with the previous Schottky diode radio frequency (RF) mixer input systems; an internal 8 times multiplier chain is used to bring down the LO frequency below 12 GHz, thereby obviating the need for a large aperture for quasi-optical LO coupling and replacing it with coaxial connectors. The horn-waveguide shielding housing avoids out-of-band noise interference on each individual module. The upgraded ECEI system plays an important role for absolute electron temperature evolution and fluctuation measurements for edge and core region transport physics studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

The phase-2 particle x-ray temporal diagnostic for simultaneous measurement of multiple x-ray and nuclear emission histories from OMEGA implosions (invited)

Electron-temperature (T e ) measurements in implosions provide valuable diagnostic information, as T e is negligibly affected by residual flows and other non-thermal effects unlike ion-temperature inferred from a fusion product spectrum. In OMEGA cryogenic implosions, measurement of T e (t) can be used to investigate effects related to time-resolved hot-spot energy balance. The newly implemented phase-2 Particle X-ray Temporal Diagnostic (PXTD) utilizes four fast-rise (~15 ps) scintillator-channels with distinct x-ray filtering. Titanium and stepped aluminum filtering were chosen to maximize detector sensitivity in the 10–20 keV range, as it has been shown that these x rays have similar density and temperature weighting to the emitted deuterium–tritium fusion neutrons (DTn) from OMEGA Cryo-DT implosions. High quality data have been collected from warm implosions at OMEGA. These data have been used to infer spatially integrated T e (t) with <10% uncertainty at peak emission. Nuclear and x-ray emission histories are measured with 10 ps relative timing uncertainty for x rays and DTn and 12 ps for x rays and deuterium- 3 He protons (D 3 Hep). A future upgrade to the system will enable spatially integrated T e (t) with 40 ps time-resolution from cryogenic DT implosions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1990

Energetics and dynamics of resonant and nonresonant scattering in strong magnetic fields

The energetics and the dynamics resulting from electron-photon resonant and nonresonant scattering in a plasma with magnetic field about 10 to the 12th G are studied in detail. Precise analytic results are obtained in the optically thin limit, and numerical results are presented for the optically thick case. For the latter, it is found that when the equilibrium temperature T(C) is determined by the cooling/heating balance due solely to cyclotron resonant scattering, the ratio of T(C) to the superstrong field B remains fairly constant for N(e) up to about 6 x 10 to the 21st electrons/sq cm. This line-dominated region comes to an end when the extra heating from the hard continuum photons becomes competitive with the line processes and drives T(C) well above the pure line value. For parameters characteristic of GB 880205, the thickness of the line-dominated region is determined to be between 10 to the 21st and 10 to the 22nd electrons/sq cm.

Lamb, Don Q.↗

NASA NTRS1999

Microgravity Experiments to Evaluate Electrostatic Forces in Controlling Cohesion and Adhesion of Granular Materials

The bulk behavior of dispersed, fluidized, or undispersed stationary granular systems cannot be fully understood in terms of adhesive/cohesive properties without understanding the role of electrostatic forces acting at the level of the grains themselves. When grains adhere to a surface, or come in contact with one another in a stationary bulk mass, it is difficult to measure the forces acting on the grains, and the forces themselves that induced the cohesion and adhesion are changed. Even if a single gain were to be scrutinized in the laboratory, it might be difficult, perhaps impossible, to define the distribution and character of surface charging and the three- dimensional relationship that charges (electrons, holes) have to one another. The hypothesis that we propose to test in microgravity (for dielectric materials) is that adhesion and cohesion of granular matter are mediated primarily by dipole forces that do not require the presence of a net charge; in fact, nominally electrically neutral materials should express adhesive and cohesive behavior when the neutrality results from a balance of positive and negative charge carriers. Moreover, the use of net charge alone as a measure of the electrical nature of grain-to-grain relationships within a granular mass may be misleading. We believe that the dipole forces arise from the presence of randomly-distributed positive and negative fixed charge carriers on grains that give rise to a resultant dipole moment. These dipole forces have long-range attraction. Random charges are created whenever there is triboelectrical activity of a granular mass, that is, whenever the grains experience contact/separation sequences or friction. Electrostatic forces are generally under-estimated for their role in causing agglomeration of dispersed grains in particulate clouds, or their role in affecting the internal frictional relationships in packed granular masses. We believe that electrostatic, in particular dipole-mediated processes, are pervasive and probably affect, at some level, everything from astrophysical-scale granular systems such as interstellar nebulae, protoplanetary dust and debris disks, planetary-scale systems such as debris palls from meteorite impact, volcanic eruptions, and aeolian dust storms, all the way to industrial-scale systems in mining, powder and grain processing, pharmaceuticals, and smoke-stack technologies. NASA must concern itself with the electrostatic behavior of dust and sand on Mars because of its potentially critical importance to human exploration. The motion and adhesion of martian surface materials will affect the design and performance of spacesuits, habitats, processing plants, solar panels, and any externally exposed equipment such as surface rovers or communication and weather stations. Additionally, the adhesion of dust and sand could greatly enhance contact with the potentially toxic components of the martian soil.

Marshall, J.↗

NASA NTRS1999

Microgravity Experiments to Evaluate Electrostatic Forces in Controlling Cohesion and Adhesion of Granular Materials

Marshall, J.↗

NASA NTRS2012

Laboratory Measurements on Charging of Individual Micron-Size Apollo-11 Dust Grains by Secondary Electron Emissions

Observations made during Apollo missions, as well as theoretical models indicate that the lunar surface and dust grains are electrostatically charged, levitated and transported. Lunar dust grains are charged by UV photoelectric emissions on the lunar dayside and by the impact of the solar wind electrons on the nightside. The knowledge of charging properties of individual lunar dust grains is important for developing appropriate theoretical models and mitigating strategies. Currently, very limited experimental data are available for charging of individual micron-size size lunar dust grains in particular by low energy electron impact. However, experimental results based on extensive laboratory measurements on the charging of individual 0.2-13 micron size lunar dust grains by the secondary electron emissions (SEE) have been presented in a recent publication. The SEE process of charging of micron-size dust grains, however, is found to be very complex phenomena with strong particle size dependence. In this paper we present some examples of the complex nature of the SEE properties of positively charged individual lunar dust grains levitated in an electrodynamic balance (EDB), and show that they remain unaffected by the variation of the AC field employed in the above mentioned measurements.

Tankosic, D.↗

NASA NTRS2015

The NASA Electronic Parts and Packaging (NEPP) Program: Overview and the New Tenets for Cost Conscious Mission Assurance on Electrical, Electronic, and Electromechanical (EEE) Parts

The NEPP Program focuses on the reliability aspects of electronic devices (integrated circuits such as a processor in a computer). There are three principal aspects of this reliability: 1) Lifetime, inherent failure and design issues related to the EEE parts technology and packaging; 2) Effects of space radiation and the space environment on these technologies, and; 3) Creation and maintenance of the assurance support infrastructure required for mission success. The NEPP mission is to provide guidance to NASA for the selection and application of microelectronics technologies, to improve understanding of the risks related to the use of these technologies in the space environment, and to ensure that appropriate EEE parts research is performed to meet NASA mission assurance needs. NEPPs FY15 goals are to represent the NASA voice to the greater aerospace EEE parts community including supporting anti-counterfeit and trust, provide relevant guidance to cost-effective missions, aid insertion of advanced (and commercial) technologies, resolve unexpected parts issues, ensure access to appropriate radiation test facilities, and collaborate as widely as possible with external entities. In accordance with the changing mission profiles throughout NASA, the NEPP Program has developed a balanced portfolio of efforts to provide agency-wide assurance for not only traditional spacecraft developments, but also those in-line with the new philosophies emerging worldwide. In this presentation, we shall present an overview of this program and considerations for EEE parts assurance as applied to cost conscious missions.

space radiation↗

DOE OSTI2025

The separatrix electron density in JET, ASDEX upgrade and alcator C-Mod H-mode plasmas: A common evaluation procedure and correlation with engineering parameters

The separatrix electron density is an important parameter for core-edge scenario integration in tokamak devices, as it influences plasma confinement, divertor detachment and disruption avoidance. This quantity has been measured in H-mode discharges on JET, ASDEX Upgrade and Alcator C-Mod by applying the same fitting function to Thomson scattering measurements, and by employing the same analysis technique based on scrape-off layer power balance. To estimate the power crossing the separatrix, the inter-ELM time derivative of the plasma energy d W /d t has been experimentally evaluated and found to be approximately a constant fraction of the absorbed heating power. Correlations between n e,sep and engineering parameters have been investigated, revealing that n e,sep scales with the divertor neutral pressure p 0,div in a similar manner across all devices. Additionally, when n e,sep is normalized to the obtained n e,sep dependency, no clear correlation with the plasma current is found. These observations are in agreement with the 2-point model, which suggests that the upstream separatrix density is mainly set by the recycling at the divertor target.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Grand challenges of wind energy science – meeting the needs and services of the power system

The share of wind power in power systems is increasing dramatically, and this is happening in parallel with increased penetration of solar photovoltaics, storage, other inverter-based technologies, and electrification of other sectors. Recognising the fundamental objective of power systems, maintaining supply–demand balance reliably at the lowest cost, and integrating all these technologies are significant research challenges that are driving radical changes to planning and operations of power systems globally. In this changing environment, wind power can maximise its long-term value to the power system by balancing the needs it imposes on the power system with its contribution to addressing these needs with services. A needs and services paradigm is adopted here to highlight these research challenges, which should also be guided by a balanced approach, concentrating on its advantages over competitors. The research challenges within the wind technology itself are many and varied, with control and coordination internally being a focal point in parallel with a strong recommendation for a holistic approach targeted at where wind has an advantage over its competitors and in coordination with research into other technologies such as storage, power electronics, and power systems.

17 WIND ENERGY↗

NASA NTRSDate not supplied

Metallic Powder Core Tubular Wire Development for Additive Manufacturing

NASA Langley Research Center (LaRC) in Hampton, VA, and the Center for Welding, Joining, and Coating Research (CWJCR) in the Department of Metallurgical and Materials Engineering at the Colorado School of Mines (CSM) in Golden, CO, have collaborated for nearly fifteen years to develop metallic powder core tubular wire (PCTW) feedstock for additive manufacturing (AM) using electron beam deposition. The motivation for this development was to offset dealloying observed during deposition of titanium and aluminum alloy solid wire feedstock in the LaRC electron beam freeform fabrication (EBF3) system and to explore novel alloy compositions by tailoring the powder fill. EBF3 is a fusion-based AM process that is performed under vacuum and is consequently prone to vaporization loss of low vapor pressure alloying elements. Research spanning four graduate student research projects succeeded in developing the basic methodology to fabricate PCTW, the mass balance equations used to define the powder fill, microstructure control through particulate inoculation, and the feasibility of producing metal matrix composite materials.

powder core tubular wire (PCTW)↗

NASA NTRS1998

Control of seed development in Arabidopsis thaliana by atmospheric oxygen

Seed development is known to be inhibited completely when plants are grown in oxygen concentrations below 5.1 kPa, but apart from reports of decreased seed weight little is known about embryogenesis at subambient oxygen concentrations above this critical level. Arabidopsis thaliana (L.) Heynh. plants were grown full term under continuous light in premixed atmospheres with oxygen partial pressures of 2.5, 5.1, 10.1, 16.2 and 21.3 kPa O2, 0.035 kPa CO2 and the balance nitrogen. Seeds were harvested for germination tests and microscopy when siliques had yellowed. Seed germination was depressed in O2 treatments below 16.2 kPa, and seeds from plants grown in 2.5 kPa O2 did not germinate at all. Fewer than 25% of the seeds from plants grown in 5.1 kPa oxygen germinated and most of the seedlings appeared abnormal. Light and scanning electron microscopic observation of non-germinated seeds showed that these embryos had stopped growing at different developmental stages depending upon the prevailing oxygen level. Embryos stopped growing at the heart-shaped to linear cotyledon stage in 5.1 kPa O2, at around the curled cotyledon stage in 10.1 kPa O2, and at the premature stage in 16.2 kPa O2. Globular and heart-shaped embryos were observed in sectioned seeds from plants grown in 2.5 kPa O2. Tissue degeneration caused by cell autolysis and changes in cell structure were observed in cotyledons and radicles. Transmission electron microscopy of mature seeds showed that storage substances, such as protein bodies, were reduced in subambient oxygen treatments. The results demonstrate control of embryo development by oxygen in Arabidopsis.

NASA Discipline Plant Biology↗

DOE OSTI2022

Development of Fixtures and Methods to Assess the Durability of Balance of Systems Components

The degradation of photovoltaic (PV) balance of systems (BoS) components is not well studied, but the consequences include offline modules, strings, and inverters; system shutdown; arc faults; and fires. A utility provider experienced a ~30% failure rate in their power transfer chain, originally attributed to branch connectors. Field-failed specimen assemblies were, therefore, examined, consisting of cable connector, branch connector, and discrete fuse components. In this study, unused field-vintage specimens are examined using a benchtop prototype fixture to identify the most influential environmental stressors on BoS components as well as the effect of external mechanical perturbation. The prototype fixture was used to develop a perturbation capability for future use in the combined-accelerated stress testing chamber. The benchtop experiments were also used to develop the in-situ data acquisition of specimen current, voltage, and temperature. A significant increase in operating temperature (~100 °C from ~40 °C) and a different failure mode (arcing at the metal pins rather than overheating of the fuse filament) were observed promptly once periodic mechanical perturbation was applied. The current at failure was decreased from 35 A (measured for static specimens, with failure occurring in the fuses) to 15 A (for tests with mechanical perturbation, with failure at the male/female metal pin connection). After initial examination using X-ray computed tomography, the external plastic was machined away from failed specimens to allow for failure analysis, including the extraction of the internal convolute springs for morphological examination (optical and electron microscopy). Chemical composition analysis included energy-dispersive X-ray spectroscopy, differential scanning calorimetry, and Fourier transform infrared spectroscopy.

14 SOLAR ENERGY↗

DOE OSTI2022

Metallic Technetium Sequestration in Nickel Core/Shell Microstructure during Fe(OH)2 Transformation with Ni doping

This study investigates the impacts of Ni doping on technetium-99 (Tc) sequestration in aqueous solutions through transformation of Fe(OH)2(s) to iron spinel (magnetite) under alkaline conditions. Extensive solid characterization was performed for the mineral phases produced, as well as the Tc/Ni speciation and distribution within these phases. X-ray diffraction results show that iron spinel was the dominant mineral product without detectable Ni incorporation. The doped Ni ions mainly precipitated as fine Fe/Ni oxide/hydroxide particles, including strongly reduced nanometer?sized spheroidal Ni-rich and metallic Ni phases. High-resolution analytical scanning transmission electron microscopy using energy dispersive X-ray spectroscopy and electron energy loss spectroscopy on the produced solid samples (focused ion beam-prepared specimens) revealed three Tc distribution domains dominated by nanocrystals and, especially, a Tc-rich metallic phase. Instances of metallic Tc were specifically found in spheroidal, Ni-rich and metallic nanoparticles exhibiting a core/shell microstructure that suggests strong reduction and sequential precipitation of Ni-Tc-Ni. Mass balance analysis showed nearly 100% Tc removal from the 4.8 × 10-4 M Tc solutions. The finding of the metallic Tc encapsulation indicates that Tc sequestration through Ni-doped Fe(OH)2(s)?to?iron spinel transformation process likely provides an alternative treatment pathway for Tc removal and could be combined into further waste treatment approaches.

Wang, Guohui↗