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DOE OSTI2025

Characterization of an unusual SARS-CoV-2 main protease natural variant exhibiting resistance to nirmatrelvir and ensitrelvir

We investigate the effects of two naturally selected substitution and deletion (Δ) mutations, constituting part of the substrate binding subsites S2 and S4, on the structure, function, and inhibition of SARS CoV-2 main protease. Comparable to wild-type, MPro D48Y/ΔP168 undergoes N-terminal autoprocessing essential for stable dimer formation and mature-like catalytic activity. The structures are similar, but for an open active site conformation in MPro D48Y/ΔP168 and increased dynamics of the S2 helix, S5 loop, and the helical domain. Some dimer interface contacts exhibit shorter H bond distances corroborating the ~40-fold enhanced dimerization of the mutant although its thermal sensitivity to unfolding is 8 °C lower, relative to wild-type. ITC reveals a 3- and 5-fold decrease in binding affinity for nirmatrelvir and ensitrelvir, respectively, and similar GC373 affinity, to MPro D48Y/ΔP168 relative to wild-type. Structural differences in four inhibitor complexes of MPro D48Y/ΔP168 compared to wild-type are described. Consistent with enhanced dynamics, the S2 helix and S5 loop adopting a more open conformation appears to be a unique feature of MPro D48Y/ΔP168 both in the inhibitor-free and bound states. Our results suggest that mutational effects are compensated by changes in the conformational dynamics and thereby modulate N-terminal autoprocessing, K dimer , catalytic efficiency, and inhibitor binding.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2002

Projection Moire Interferometry for Rotorcraft Applications: Deformation Measurements of Active Twist Rotor Blades

Projection Moire Interferometry (PMI) has been used during wind tunnel tests to obtain azimuthally dependent blade bending and twist measurements for a 4-bladed Active Twist Rotor (ATR) system in simulated forward flight. The ATR concept offers a means to reduce rotor vibratory loads and noise by using piezoelectric active fiber composite actuators embedded in the blade structure to twist each blade as they rotate throughout the rotor azimuth. The twist imparted on the blades for blade control causes significant changes in blade loading, resulting in complex blade deformation consisting of coupled bending and twist. Measurement of this blade deformation is critical in understanding the overall behavior of the ATR system and the physical mechanisms causing the reduction in rotor loads and noise. PMI is a non-contacting, video-based optical measurement technique capable of obtaining spatially continuous structural deformation measurements over the entire object surface within the PMI system field-of-view. When applied to rotorcraft testing, PMI can be used to measure the azimuth-dependent blade bending and twist along the full span of the rotor blade. This paper presents the PMI technique as applied to rotorcraft testing, and provides results obtained during the ATR tests demonstrating the PMI system performance. PMI measurements acquired at select blade actuation conditions generating minimum and maximum rotor loads are provided to explore the interrelationship between rotor loads, blade bending, and twist.

Fleming, Gary A.↗

NASA NTRS2015

NASAs Evolvable Mars Campaign: Mars Moons Robotic Precursor

Human exploration missions to the moons of Mars are being considered within NASA's Evolvable Mars Campaign (EMC) as an intermediate step for eventual human exploration and pioneering of the surface of Mars. A range of mission architectures is being evaluated in which human crews would explore one or both moons for as little as 14 days or for as long as 500 days with a variety of orbital and surface habitation and mobility options being considered. Relatively little is known about the orbital, surface, or subsurface characteristics of either moon. This makes them interesting but challenging destinations for human exploration missions during which crewmembers must be able to effectively conduct scientific exploration without being exposed to undue risks due to radiation, dust, micrometeoroids, or other hazards. A robotic precursor mission to one or both moons will be required to provide data necessary for the design and operation of subsequent human systems and for the identification and prioritization of scientific exploration objectives. This paper identifies and discusses considerations for the design of such a precursor mission based on current human mission architectures. Objectives of a Mars' moon precursor in support of human missions are expected to include: 1) identifying hazards on the surface and the orbital environment at up to 50-km distant retrograde orbits; 2) collecting data on physical characteristics for planning of detailed human proximity and surface operations; 3) performing remote sensing and in situ science investigations to refine and focus future human scientific activities; and 4) prospecting for in situ resource utilization. These precursor objectives can be met through a combination or remote sensing (orbital) and in-situ (surface) measurements. Analysis of spacecraft downlink signals using radio science techniques would measure the moon's mass, mass distribution, and gravity field, which will be necessary to enable trajectory planning. Laser altimetry would precisely measure the moon's shape and improve the accuracy of radio science measurements. A telescopic imaging camera would map the moon at submeter resolution and photograph selected areas of interest at subcentimeter resolution and a visible and near-infrared (0.4-3.0 mm) imaging spectrograph would produce a global map of mineral composition variations at a resolution of tens of meters and maps of selected areas of interest at meter resolution. Additional remote sensing capabilities could include a thermal infrared imager (heat flow, thermal inertia, and grain size distributions), a gamma-ray and neutron detector (atomic composition), a ground-penetrating radar (internal structure), and a magnetometer and Langmuir probe (magnetic properties and plasma field). Once on the surface of Phobos or Deimos, necessary instrumentation would include a penetrometer (regolith compressive strength), a motion-imagery camera (to observe the penetrometer tests before, during, and after contact), a dust-adhesion witness plate and camera (dust levitation), a microimager (dust particle sizes and shapes), and an alpha-proton-X-ray, X-ray fluorescence, Mossbauer, or Raman spectrometer (atomic and mineral composition of surface materials) and an optional temperature probe (regolith thermal properties). A variety of robotic mission design options to enable both orbital and surface measurements are being considered that include fully integrated and modular approaches. In-situ measurements from at least one surface location would be required, with additional measurement locations possible through use of multiple landers, through propulsive relocation of a single lander, or through electromechanical surface translation by a walking or hopping lander vehicle, which could also serve to evaluate such mobility capabilities for subsequent human missions. Preliminary orbital analysis suggests that remote sensing would likely be performed while in a distant retrograde orbit around the target moon. Mission design options to enable characterization of both Mars’ moons in a single mission are also being studied.

Gernhardt, Michael L.↗

DOE OSTI2022

Direct measurement of storage and loss behavior in AFM force–distance experiments using the modified Fourier transformation

Force–distance curve experiments are commonly performed in atomic force microscopy (AFM) to obtain the viscoelastic characteristics of materials, such as the storage and loss moduli or compliances. The classic methods used to obtain these characteristics consist of fitting a viscoelastic material model to the experimentally obtained AFM data. Here, we demonstrate a new method that utilizes the modified discrete Fourier transform to approximate the storage and loss behavior of a material directly from the data, without the need for a fit. Additionally, one may still fit a model to the resulting storage and loss behavior if a parameterized description of the material is desired. In contrast to fitting the data to a model chosen a priori, departing from a model-free description of the material's frequency behavior guides the selection of the model, such that the user may choose the one that is most appropriate for the particular material under study. To this end, we also include modified Fourier domain descriptions of commonly used viscoelastic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1977

Ultrasonic analysis of bolt preloads

This paper covers an investigation into the feasibility of analyzing bolt preloads by ultrasonic techniques. Various techniques were evaluated and a pulse echo inteferometric method was selected for experimental testing. In agreement with theoretical predictions, the interferometer response was found to be linearly related to tensile stresses oriented parallel to the bolt axis. Under rather idealized conditions, bolt loads can be determined with errors of less than 1%. The ultimate operational accuracy depends on a number of variables, such as bolt dimensions and geometry, bolt temperature, uniformity of stresses, and bolt materials, but load analyses to within + or - 3% are readily achievable. Best results are obtained with the ultrasonic transducer contact coupled to a small flat area near the center of the bolt head. The transducer can be applied and measurements made without interfering with normal wrenching operations. Prototype instrumentation is described and calibration results are tabulated for numerous bolt sizes and materials.

Rollins, F. R., Jr.↗

NASA NTRS2011

Method for Selective Cleaning of Mold Release from Composite Honeycomb Surfaces

Honeycomb structures are commonly employed as load- and force-bearing structures as they are structurally strong and lightweight. Manufacturing processes for heat-molded composite honeycomb structures commence with the placement of pre-impregnated composite layups over metal mandrels. To prevent permanent bonding between the composite layup and the metal mandrels, an agent, known as a mold release agent, is used. Mold release agents allow the molded composite material to be removed from mandrels after a heat-forming process. Without a specific removal process, mold release agents may continue to adhere to the surface of the composite material, thereby affecting the bonding of other materials that may come into contact with the composite surface in later stages of processing A constituent common to commercially available household cleaning agents is employed for the removal of mold release agents common to the manufacturing of heat-formed composite materials. The reliability of the solvent has been proven by the longevity and reliability of commercial household cleaners. At the time of this reporting, no one has attempted using constituent for this purpose. The material to be cleaned is immersed in the solution, vertically removed so that the solution is allowed to drain along cell walls and into a solvent bath, and then placed on a compressed airflow table for drying.

Pugel, Diane↗

NASA NTRS2000

A New Apparatus to Evaluate Lubricants for Space Applications: The Spiral Orbit Tribometer (SOT)

Lubricants used in space mechanisms must be thoroughly tested prior to their selection for critical applications. Traditionally, two types of tests have been used: accelerated and full-scale. Accelerated tests are rapid, economical, and provide useful information for gross screening of candidate lubricants. Although full-scale tests are more believable, because they mimic actual spacecraft conditions, they are expensive and time consuming. The spiral orbit tribometer compromises between the two extremes. It rapidly determines the rate of tribochemically induced lubricant consumption, which leads to finite test times, under realistic rolling/pivoting conditions that occur in angular contact bearings.

Jones, William R., Jr.↗

DOE OSTI2025

DIMPLES: Distributed Influence Maximization for Pandemic pLanning on Exascale Systems

We study exascale parallel algorithms for the selection of intervention or monitoring strategies in massive realistic socio-technical networks through scalable Influence Maximization (InfMax) algorithms. We employ novel techniques to enable efficient scaling on up to 8k nodes of OLCF Frontier, with 65k AMD GPUs and 458k AMD CPU cores. Current state-of-the-art InfMax tools are limited to networks with only a few million actors (vertices) and a few hundred million interactions (edges). By overcoming these limitations, we show that our approach is capable of processing a realistic social contact network of the United States with 285 million nodes and about 8 billion edges. This two orders-of-magnitude improvement over the previous state-of-the-art is obtained by leveraging algorithmic advancements for the InfMax problem and designing several problem-specific approaches to overlap communication with computation, improve GPU efficiency, and lower the application’s memory requirements. We evaluate strong scaling for computing 10k most influential seeds using up to 8k nodes of an exascale system, and weak scaling from 128 to 8k system nodes for seed sets ranging from 625 to 40k seeds. We achieve the fastest-known runtime of 25 minutes while performing 48 million diffusion simulations totaling 2.31 petabytes to identify 40k influential seeds using 8k nodes, and take 5.75 minutes to identify 10k seeds while using 4k nodes.

Minutoli, Marco [Pacific Northwest National Labora↗

DOE OSTI2022

Thermal Hydroquinone Oxidation on Co/N-doped Carbon Proceeds by a Band-Mediated Electrochemical Mechanism

Molecules catalyze aerobic oxidation reactions via redox cycling at the metal center to effect sequential activation of O 2 and the substrate. Metal surfaces can catalyze the same transformations by coupling independent half-reactions for oxygen reduction and substrate oxidation mediated via the exchange of band-electrons. Metal/nitrogen-doped carbons (MNCs) are promising catalysts for aerobic oxidation that consist of molecule-like active sites embedded in a conductive carbon host. Owing to their combining molecular and metallic features, it remains unclear whether they proceed via the sequential redox cycling pathways of molecules or the band-mediated pathways of metals. Herein, we simultaneously track the potential of the catalyst and the rate of the turnover of aerobic hydroquinone oxidation on a cobalt-based MNC catalyst contacted to a catalytically inactive carbon electrode. By comparing operando measurements of rate and potential with the current-voltage behavior of each constituent half-reaction under identical conditions, we show that these molecular materials can display the band-mediated reaction mechanisms of extended metallic solids. Further, we show that the action of these band-mediated mechanisms explains fractional reaction orders in both oxygen and hydroquinone, the time evolution of catalyst potential and rate, and the dependence of rate on overall reaction free energy. Selective poisoning experiments suggest that oxygen reduction proceeds at cobalt sites, whereas quinone oxidation proceeds at native oxidic defects on the carbon. These findings highlight that molecule-like active sites can take advantage of band-mediated mechanisms when coupled to conductive hosts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2000

Access to Space Interactive Design Web Site

The Access To Space (ATS) Group at NASA's Goddard Space Flight Center (GSFC) supports the science and technology community at GSFC by facilitating frequent and affordable opportunities for access to space. Through partnerships established with access mode suppliers, the ATS Group has developed an interactive Mission Design web site. The ATS web site provides both the information and the tools necessary to assist mission planners in selecting and planning their ride to space. This includes the evaluation of single payloads vs. ride-sharing opportunities to reduce the cost of access to space. Features of this site include the following: (1) Mission Database. Our mission database contains a listing of missions ranging from proposed missions to manifested. Missions can be entered by our user community through data input tools. Data is then accessed by users through various search engines: orbit parameters, ride-share opportunities, spacecraft parameters, other mission notes, launch vehicle, and contact information. (2) Launch Vehicle Toolboxes. The launch vehicle toolboxes provide the user a full range of information on vehicle classes and individual configurations. Topics include: general information, environments, performance, payload interface, available volume, and launch sites.

Leon, John↗

NASA NTRS2015

Thermal Interface Materials Selection and Application Guidelines: In Perspective of Xilinx Virtex-5QV Thermal Management

The heat from high-power microdevices for space, such as Xilinx Virtex 4 and 5 (V4 and V5), has to be removed mainly through conduction in the space vacuum environment. The class-Y type packages are designed to remove the heat from the top of the package, and the most effective method to remove heat from the class-Y type packages is to attach a heat transfer device on the lid of the package and to transfer the heat to frame or chassis. When a heat transfer device is attached to the package lid, the surfaces roughness of the package lid and the heat transfer device reduces the effective contact area between the two. The reduced contact area results in increased thermal contact resistance, and a thermal interface material is required to reduce the thermal contact resistance by filling in the gap between the surfaces of the package lid and the heat transfer device. The current report describes JPL's FY14 NEPP task study on property requirements of TIM and impact of TIM properties on the packaging reliability. The current task also developed appratuses to investigate the performances of TIMs in the actual mission environment.

Suh, Jong-ook↗

NASA NTRS2015

Thermal interface materials selection and application guidelines: in perspective of Xilinx Virtex-5QV thermal management

Tseng, Stephen↗

NASA NTRS1999

Electric Field Double Probe Measurements on Satellites with Very Low Perigees

Measurements of DC and AC electric Fields at low altitudes (less than 150 km) in the Earth's ionosphere address a wide array of important scientific questions including Joule Heating, the closure of field aligned currents, and the deviation of E x B electron velocities from ion velocity vectors influenced by collisions. Double probes represent a well-proven technique for gathering high quality DC and AC electric field measurements for which the design of the boom system is of critical importance for the success of the experiment. In general, ionospheric DC electric field instruments that achieve accuracies of 0.1 mV/m or better, place sensors at large distances from the spacecraft body in order to extend well beyond the spacecraft wake and sheath and to achieve the large signal-to-noise ratios for DC and long wavelength measurements. Additional sets of sensors inboard of the primary, outermost sensors provide useful additional information, both for diagnostics of the plasma contact potentials, which particularly enhance the DC electric field measurements on non-spinning spacecraft, and for wavelength and phase velocity measurements that use the spaced receiver or "Interferometer" technique. Accurate attitude knowledge enables V x B contributions to be subtracted from the measured potentials, and permits the measured components to be rotated into meaningful geophysical reference frames. This presentation discusses the expected performance of electric field double probe experiments and their boom mechanisms on both spinning and non-spinning satellite platforms with very low perigees. Careful selection of probe surface materials, such as titanium nitride, for the low perigee environment, as well as thermal considerations are also discussed.

Pfaff, R. F., Jr.↗

DOE OSTI2020

Roll-to-roll production of catalyst coated membranes for low-temperature electrolyzers

Here we demonstrate a roll-to-roll (R2R) process for direct coating of anode catalyst layers on a polymer electrolyte membrane for low-temperature water electrolysis. To develop this process, we studied catalyst ink formulation, ink-membrane interactions, and coating quality. The catalyst inks were a mixture of iridium oxide (IrO2) and Nafion in a water and alcohol dispersion medium. The type of alcohol (methanol, ethanol, propanols) and water-to-alcohol ratio were varied to determine their influence on membrane swelling, dispersion quality, and coatability. Interactions of the ink dispersion medium with the membrane were characterized using sessile-drop contact-angle measurements. These measurements show that the ratio of water to alcohol has a strong influence on how rapidly the dispersion media is absorbed by the membrane. Rheology of the catalyst inks was measured to understand the microstructure of the catalyst particles in the ink. This analysis found that 1-propanol leads to better dispersion of the IrO2 particles than ethanol. Small-scale coating samples were prepared to understand coating uniformity and formation of irregularities. Subsequently, two water/1-propanol ratios (90:10 and 75:25) were down-selected for large-scale R2R slot die coating. The R2R catalyst-coated membrane (CCM) coating process increased catalyst layer production throughput by over 500x compared to our standard lab-scale spray coating. The CCMs obtained from this process were tested as single-cell membrane electrode assemblies. They exhibited a cell voltage of 1.91 V at a current density of 2 A/cm2, which is comparable to spray-coated CCMs. In conclusion, the work presented here demonstrates a continuous, scalable manufacturing process that eliminates the need for the decal transfer step typically used in CCM production.

42 ENGINEERING↗

NASA NTRS1989

Some composite bearing and seal materials for gas turbine applications: A review

A review is made of the selection and tribological testing of materials for high-temperature bearings and seals. The goal is to achieve good tribological properties over a wide range of temperatures because bearings and seals must be functional from low temperature start-up conditions on up to the maximum temperatures encountered during engine operation. Plasma sprayed composite coatings with favorable tribological properties from 25 to 900 C are discussed. The performance of these coatings in simple tribological bench tests is described. Examples are also given of their performance in high-speed sliding contact seals and as Stirling cylinder liner materials, and as back up lubricants for compliant foil gas bearings.

Sliney, Harold E.↗

NASA NTRS1989

Some composite bearing and seal materials for gas turbine applications - A review

Sliney, Harold E.↗

NASA NTRS2002

In-situ, On-demand Lubrication System for Space Mechanisms

Many of today's spacecraft have long mission lifetimes. Whatever the lubrication method selected, the initial lubricant charge is required to last the entire mission. Fluid lubricant losses are mainly due to evaporation, tribo-degradation, and oil creep out of the tribological regions. In the past, several techniques were developed to maintain the appropriate amount of oil in the system. They were based on oil reservoirs (cartridges, impregnated porous parts), barrier films, and labyrinth seals. Nevertheless, all these systems have had limited success or have not established a proven record for space missions. The system reported here provides to the ball-race contact fresh lubricant in-situ and on demand. The lubricant is stored in a porous cartridge attached to the inner or the outer ring of a ball bearing. The oil is released by heating the cartridge to eject oil, taking advantage of the greater thermal expansion of the oil compared to the porous network. The heating may be activated by torque increases that signal the depletion of oil in the contact. The low surface tension of the oil compared to the ball bearing material is utilized and the close proximity of the cartridge to the moving balls allows the lubricant to reach the ball-race contacts. This oil resupply system can be used to avoid a mechanism failure or reduce torque to an acceptable level and extend the life of the component.

Marchetti, Mario↗

DOE OSTI2020

Optimizing Cornell’s future geothermal district heating performance through systems engineering and simulation

Cornell University’s intention to lower its carbon footprint has motivated this engineering evaluation of using low-temperature geothermal energy to supply heat to the campus district energy system. Optimal selection and operation of heat pumps can significantly improve system performance. To support this analysis, we model the quantitative relationships between heat pump configurations and source flow, supply and distribution temperatures, facility heating design options, output heat generation, and carbon abatement outcomes. A systems approach is used for analysis, troubleshooting, and improvement of the model. The result of this effort is a dynamic tool that appropriately responds to hourly thermal demand and communicates energy response for techno-economic analysis. Simulations indicate that a single well-pair in the local Basement Contact Zone reservoir can satisfy almost 68% of annual thermal demand at nearly 20 MWth average capacity while remaining financially competitive compared to conventional heating with levelized cost of heating (LCOH) as low as $4.55/MMBTU ($15.53/MWh th ). A direct-use scheme with heat pump augmentation provided more carbon abatement and 50 to 150% more annual heat supply than one without augmentation. Exploration of three and four well-pair scenarios prove the capability to achieve 50 MW th baseload heating capacity with competitive LCOH and significant carbon reductions.

15 GEOTHERMAL ENERGY↗