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DOE OSTI2024

Directing Nanoparticle Organization in Response to Diverse Chemical Inputs

Signaling cascades are crucial for transducing stimuli in biological systems, enabling multiple stimuli to regulate a downstream target with precisely controlled timing and amplifying signals through a series of intermediary reactions. Developing a robust signaling system with such capabilities would be pivotal for programming complex behaviors in synthetic DNA-based molecular devices. However, although “software” such as nucleic acid circuits could potentially be harnessed to relay signals to DNA-based nanostructure hardware, such explorations have been limited. Here, in this study, we develop a platform for transducing a variety of stimuli via messenger-mediated reactions to regulate the release and reloading of gold nanoparticles (AuNPs) in a 3D DNA framework. In the first step, an in vitro transcription circuit is engineered to sense and amplify chemical stimuli, including arbitrary DNA sequences and proteins, producing RNA. In the second step, the RNA releases the DNA-coated AuNPs from the DNA framework via a strand displacement reaction. AuNP reloading is controlled by a separate step driven by degradation of the RNA. Our platform holds promise for applications requiring dynamic multiagent control over DNA-based devices, offering a versatile tool for advanced molecular device engineering.

36 MATERIALS SCIENCE↗

DOE OSTI2022

De novo protein design of photochemical reaction centers

Abstract Natural photosynthetic protein complexes capture sunlight to power the energetic catalysis that supports life on Earth. Yet these natural protein structures carry an evolutionary legacy of complexity and fragility that encumbers protein reengineering efforts and obfuscates the underlying design rules for light-driven charge separation. De novo development of a simplified photosynthetic reaction center protein can clarify practical engineering principles needed to build new enzymes for efficient solar-to-fuel energy conversion. Here, we report the rational design, X-ray crystal structure, and electron transfer activity of a multi-cofactor protein that incorporates essential elements of photosynthetic reaction centers. This highly stable, modular artificial protein framework can be reconstituted in vitro with interchangeable redox centers for nanometer-scale photochemical charge separation. Transient absorption spectroscopy demonstrates Photosystem II-like tyrosine and metal cluster oxidation, and we measure charge separation lifetimes exceeding 100 ms, ideal for light-activated catalysis. This de novo-designed reaction center builds upon engineering guidelines established for charge separation in earlier synthetic photochemical triads and modified natural proteins, and it shows how synthetic biology may lead to a new generation of genetically encoded, light-powered catalysts for solar fuel production.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Antimicrobial properties of a multi-component alloy

High traffic touch surfaces such as doorknobs, countertops, and handrails can be transmission points for the spread of pathogens, emphasizing the need to develop materials that actively self-sanitize. Metals are frequently used for these surfaces due to their durability, but many metals also possess antimicrobial properties which function through a variety of mechanisms. This work investigates metallic alloys comprised of several metals which individually possess antimicrobial properties, with the target of achieving broad-spectrum, rapid sanitation through synergistic activity. An entropy-motivated stabilization paradigm is proposed to prepare scalable alloys of copper, silver, nickel and cobalt. Using combinatorial sputtering, thin-film alloys were prepared on 100 mm wafers with ≈50% compositional grading of each element across the wafer. The films were then annealed and investigated for alloy stability. Antimicrobial activity testing was performed on both the as-grown alloys and the annealed films using four microorganisms—Phi6, MS2, Bacillus subtilis and Escherichia coli —as surrogates for human viral and bacterial pathogens. Testing showed that after 30 s of contact with some of the test alloys, Phi6, an enveloped, single-stranded RNA bacteriophage that serves as a SARS-CoV-2 surrogate, was reduced up to 6.9 orders of magnitude (> 99.9999%). Additionally, the non-enveloped, double-stranded DNA bacteriophage MS2, and the Gram-negative E. coli and Gram-positive B. subtilis bacterial strains showed a 5.0, 6.4, and 5.7 log reduction in activity after 30, 20 and 10 min, respectively. Antimicrobial activity in the alloy samples showed a strong dependence on the composition, with the log reduction scaling directly with the Cu content. Concentration of Cu by phase separation after annealing improved activity in some of the samples. The results motivate a variety of themes which can be leveraged to design ideal antimicrobial surfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Metal-ion-controlled growth and nanoindentation response of 3D, bicontinuous Cu–Fe thin films

Bicontinuous, nanocomposite thin film morphologies depend largely on the deposition conditions applied during physical vapor deposition. With the introduction of high power impulse magnetron sputtering (HiPIMS), the range of potential morphologies achieved during deposition has been increased. In this work, we compare the deposition outcomes between traditional direct-current magnetron sputtering (DCMS) and HiPIMS for a thin film co deposit of Cu and Fe. Modular control of the columnarity, porosity and roughness was achieved by varying the Cu and Fe metal ion currents during deposition. The directionality of the nanostructured phase-separated morphology was also controlled as the ion current increased. At zero ion current for both Cu and Fe sputtered species during DCMS, the film exhibited lateral concentration modulations of Cu and Fe. The directionality of the Cu- and Fe-rich phases shifted to vertical concentration modulations at low ion currents of I Fe = 1A and I Cu = 0:1A and to lateral concentration modulations at relatively moderate ion currents of I Fe = 5A and I Cu = 2A: At high ion currents of I Fe = 18A and I Cu = 2A; a more randomized phase domain structure was observed on the nanoscale. This structural shift is rationalized using an interdiffusion model. Here, the role of different kinds of phase separated morphologies, achieved during DCMS deposition, on the mechanical properties has also been studied. Results indicated increase in hardness, indentation modulus and flow strength values with the increase in indentation strain rates. Bicontinuous Cu-Fe nanocomposites are found to be stronger than multilayer Cu-Fe samples.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Multiferroic ground states in free standing perovskite-based nanodots: a density functional theory study

In this work, we use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at the atomic limit of miniaturization: single unit cells with terminations which allow centro-symmetry. We consider both A-O and B-O 2 terminations for three families of nanodots: (i) A = Ba with B = Ti, Zr, and Hf; (ii) A = Ca and Sr with B = Ti; and (iii) A = Na and K with B = Nb. We find all A–O terminated dots to be non-polar and to exhibit cubic symmetry (except for K 8 NbO 6 ), regardless of the presence of ferroelectricity in the bulk. In contrast, all the B–O 2 terminated nanodots considered relax to a non-cubic ground state. Rather surprisingly, all of these structures exhibit polar ground states (except NaNb 8 O 12 ). We propose a new structural parameter, the cluster tolerance factor (CTF), to determine whether a particular chemistry will result in a polar ground state nanodot, analogous to the Goldschmidt factor for bulk ferroelectrics. In addition, we find that all A–O terminated (except Ca 8 TiO 6 ) and all polar B–O 2 terminated nanodots are magnetic, where none show magnetism in the bulk. As with bulk systems, multiferroicity in the B–O 2 terminated dots originates from separation between spin density in peripheral B atoms and polarity primarily caused by the off-center central A atom. Our findings stress that surface termination plays a crucial role in determining whether ferroelectricity is completely suppressed in perovskite-based materials at their limit of miniaturization.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Locality in collider tests of quantum mechanics with top quark pairs

Tests of quantum properties of fundamental particles in high energy colliders are starting to appear. Entanglement and Bell inequality violation in top and antitop quark system is of particular interest since top quarks are unstable particles that undergo a cascade decay. We argue for criteria for the spacelike separation between top and antitop quarks at their different decay stages. We considered causal separation at three different instances: at the top quark decay, at the 𝑊 boson decay, and at the lepton/jet contact with the macroscopic apparatus. We showed that the spacelike fraction of events is the smallest, when requiring that both top quarks and 𝑊 bosons decay within the spacelike interval. For high invariant masses, typically required for the Bell inequality violation, this is almost identical to just the top quark decay requirement. We also include an option for the angular correlation of the 𝑏 quarks from top quark decay to be used for the spin correlation measurement. We require that both top quark and 𝑏 hadron decays are spacelike separated. Again, we find that at high invariant masses it is almost identical to just the requirement of spacelike separation between top and antitop quarks. We provide numerical values for our proposed criteria. If such a criterion is satisfied, the system is guaranteed to not be in a causal connection.

Entanglement in field theory↗

DOE OSTI2021

CrI 3 revisited with a many-body ab initio theoretical approach

CrI 3 has recently been shown to exhibit low-dimensional, long-range magnetic ordering from few layers to single layers of CrI 3 . The properties of CrI 3 bulk and few layered systems are uniquely defined by a combination of short-range intralayer and long-range interlayer interactions; including strong correlations, exchange and spin orbit coupling. Unfortunately, both the long-range van der Waals interactions, which are driven by dynamic, many-body electronic correlations and the competing strong intralayer correlations, present a formidable challenging for the local or semi local mean-field approximations employed in workhorse electronic structure approaches like density functional theory. In this work, we employ a sophisticated many-body approach that can simultaneously describe long- and short-range correlations. Herein, we establish that the fixed-node diffusion Monte Carlo (FNDMC) method reproduces the experimental interlayer separation distance of bulk CrI 3 for the high-temperature, monoclinic phase, with a reliable prediction of the interlayer binding energy. We subsequently employed, the FNDMC results to benchmark the accuracy of several density functional theory exchange-correlation approximations.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Mechanochemically accelerated deconstruction of chemically recyclable plastics

Plastics redesign for circularity has primarily focused on monomer chemistries enabling faster deconstruction rates concomitant with high monomer yields. Yet, during deconstruction, polymer chains interact with their reaction medium, which remains underexplored in polymer reactivity. Here, we show that, when plastics are deconstructed in reaction media that promote swelling, initial rates are accelerated by over sixfold beyond those in small-molecule analogs. This unexpected acceleration is primarily tied to mechanochemical activation of strained polymer chains; however, changes in the activity of water under polymer confinement and bond activation in solvent-separated ion pairs are also important. Together, deconstruction times can be shortened by seven times by codesigning plastics and their deconstruction processes.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Separating Cloud and Drizzle Signals in Radar Doppler Spectra Using a Parametric Time Domain Method

The ability to separate cloud and drizzle returns in active remote sensing observations is important for understanding the microphysics of clouds and precipitation. Yet, robust separations remain challenging in radar remote sensing. Prior methods for cloud and drizzle separation for radar observations use the properties of the Doppler spectra such as skewness. However, these methods have challenges when the drizzle becomes dominant in the observation volume. This paper presents a parametric time domain method (PTDM) that separates cloud and drizzle using the Doppler spectra measurements without assuming any prior properties of cloud and drizzle. The advantage of PTDM is that it can estimate the signal properties in the time domain and can obtain the cloud and drizzle estimates simultaneously. Based on our radar signal simulations, the uncertainty in estimated power and velocity from PTDM are within 2 dB and 0.02 m s -1 , respectively. We have also evaluated the PTDM algorithm using observations from the Atmospheric Radiation Measurement (ARM) Program W-band cloud radar in the Clouds, Aerosols, and Precipitation in the Marine Boundary Layer (CAP-MBL) campaign at the Azores in 2009–10. Two cases corresponding to light and moderate drizzling conditions are considered for the study. The statistics of the estimates obtained show that the PTDM method performs well in separating the cloud and drizzle returns. Finally, the estimated cloud and drizzle reflectivity from PTDM were used to retrieve their corresponding microphysical properties, showing that the retrieved liquid water path agrees to 25 g m -2 with the benchmark microwave method.

Engineering↗

DOE OSTI2023

Data Remapping Between One-Dimensional Meshes

In this report, we describe two approaches to the problem of remapping data from a source mesh (on which data is available) onto a target mesh. We consider two separate methods to solve the problem: Pointwise and Conservative remap, and determine why one is more advantageous when considering different physics applications and elements. We utilize C++ functionalities to derive our findings along with the C++ ”Chronos” library for timing measurements of our studies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

SPRUCE Air 13C and 14C Isotopes, Marcell Experimental Forest, Minnesota, 2016-2025

This data set reports 13C (carbon) and 14C signatures of air from Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental study plots located in the S1-Bog at the Marcell Experimental Forest in northern Minnesota from 2016-2025 (2016-04-13 to 2025-09-24). Air measurements were collected approximately five times throughout each active growing season beginning in 2016 and included the 10 SPRUCE experimental plots (Plots 4, 6, 8, 10, 11, 13, 16, 17, 19, and 20) two ambient co-located ambient plots (Plots 7 and 21) and a site at the Marcell Experiment Station’s S2-Bog meteorological station (MET) located 1.7 km northeast of the SPRUCE experimental site on the S1-Bog. Air samples were assessed for both 13C- and 14C-CO2 (carbon-carbon dioxide) signatures. 13C and 14C isotopic signatures can be used in end-member analysis and C-cycle models to track the movement of C within the experimental ecosystem, calculate turnover times within plant tissues, and to test mechanisms used in models. This dataset contains one data file in comma separate (*.csv) format. Additional metadata are provided: one data dictionary and a file-level metadata file in comma separate (*.csv) format and a user guide in PDF (*.pdf) format.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

TEM Characterization of Nanostructured Grade 91 Neutron Irradiated to 6 DPA at 300 °C and 500 °C

Previously, samples of coarse grained (CG, grain diameter > 1 µm), ultra-fine grained (UFG, 1 µm> grain diameter> 100 nm), and nanocrystalline (NC, 100 nm> grain diameter) grade 91 steel were neutron irradiated in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). Grade 91 is a ferritic/martensitic steel alloy with a nominal composition of Fe-9%Cr-1%Mo by weight, and it is being studied for applications in advanced nuclear reactor designs including as a fuel cladding material in gas cooled reactors. To assess the viability of this alloy for nuclear applications, the role of grain boundary size has not been sufficiently explored as a mechanism for developing radiation-tolerant materials. To achieve an UFG microstructure the material was processed using equal channel angular pressing (ECAP), and the NC microstructure was achieved through high pressure torsion (HPT). Such samples of various geometries for different types of characterization were irradiated to a dose of 6 displacements per atom (DPA) at separate temperature conditions of 300 °C and 500 °C. Thus, there were a total of 6 experimental conditions, three grain sizes (CG, UFG, and NC), each irradiated at two different temperature conditions (300 °C and 500 °C).

36 - MATERIALS SCIENCE↗

DOE OSTI2020

Irradiation and PIE of alloys X-750 and XM-19 (EPRI Phase III)

The Nuclear Science User Facilities (NSUF) based at Idaho National Laboratory (INL), along with the Electric Power Research Institute (EPRI), formed an agreement to test representative alloys used as reactor structural materials as a pilot program to establish guidelines for future NSUF research programs. This report contains results from the portion of this program established as Phase III (of three phases), entailing irradiation and post-irradiation examination of select alloys typical of boiling water reactor (BWR) internal structural materials. Phases I and II are the subject of separate reports and represent baseline material test results and irradiation experiment design, respectively. The intent of this Phase III research program is to determine properties for the materials of interest after being irradiated at the Advanced Test Reactor (ATR) to three different target fast (E>1MeV) fluences: 5.0 x 10¹⁹ n/cm², 2.0 x 10²⁰ n/cm², and 1.0 x 10²¹ n/cm². These correspond to irradiation damage levels (displacements per atom [dpa]) of approximately 0.08, 0.30, and 1.4 dpa, which represent comparable levels to (a) a previous study which looked at X-750 irradiated to ~1 x 10¹⁹ n/cm², comparable to the lowest fluence; (b) approximately a medium level of fluence for BWR components; and (c) extended life (60 – 80 years) for BWR components. The materials chosen for this research are the nickel-based alloy X-750 and austenitic stainless steel XM-19. A spare core shroud upper support bracket of alloy X-750 was purchased by EPRI from Southern Co., and a section of XM-19 plate was purchased by EPRI from GE-Hitachi. These materials were sectioned at GE Global Research Center (GE-GRC), and parts were provided to INL for use in this pilot project.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Irradiation and PIE of alloys X-750 and XM-19 (EPRI Phase III)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS1994

Centrifuge Facility for the International Space Station Alpha

The Centrifuge Facility planned for the International Space Station Alpha has under-one considerable redesign over the past year, primarily because the Station is now viewed as a 10 year mission rather than a 30 year mission and because of the need to simply the design to meet budget constraints and a 2000 launch date. The basic elements of the Centrifuge Facility remain the same, i.e., a 2.5 m diameter centrifuge, a micro-g holding unit, plant and animal habitats, a glovebox and a service unit. The centrifuge will still provide the full range of artificial gravity from 0.01 a to 2 - as originally planned; however, the extractor to permit withdrawal of habitats from the centrifuge without stopping the centrifuge has been eliminated. The specimen habitats have also been simplified and are derived from other NASA programs. The Plant Research Unit being developed by the Gravitational Biology Facility will be used to house plants in the Centrifuge Facility. Although not as ambitious as the Centrifuge Facility plant habitat, it will provide much better environmental control and lighting than the current Shuttle based Plant Growth Facility. Similarly, rodents will be housed in the Advanced Animal Habitat being developed for the Shuttle program. The Centrifuge Facility and ISSA will provide the opportunity to perform repeatable, high quality science. The long duration increments available on the Station will permit multigeneration studies on both plants and animals which have not previously been possible. The Centrifuge Facility will accommodate sufficient number of specimens to permit statistically significant sampling of specimens to investigate the time course of adaptation to altered gravity environments. The centrifuge will for the first time permit investigators to use gravity itself as a tool to investigate fundamental processes, to investigate the intensity and duration of gravity to maintain normal structure and function, to separate the effects of micro-g from other 0 environmental factors and to examine artificial gravity as a potential countermeasure for the physical deconditioning observed during spaceflight.

Johnson, Catherine C.↗

NASA NTRS2007

Gravity Probe B Timing System and Roll Phase Determination

An oven-controlled crystal oscillator at 16.368 MHz provides clock signals to all GP-B components and synchronizes the data collection, transmission and processing. The sampled science data signals are stamped with the vehicle time, a counter of the 10Hz data strobe divided down from the clock. The GPS receiver supplies an external reference for time transfer between the vehicle time and coordinated universal time. Ground and space flight tests show the time transfer error is within 1 microsecond. The time latency between the effective sample time of science signals and the stamped vehicle time is verified to 1 ms in the ground tests. The GP-B satellite is controlled to roll with a period of 77.5 sec about an axis along the direction to the guide star to average out the disturbance torques fixed to the body of the satellite and reduce the gyroscope readout noise. The roll phase is determined on the ground to high accuracy with the telemetry data from two star trackers and used in the data analysis to separate the drifts of gyroscope spin axes in the orbital plane and perpendicular to the orbital plane. The flight data shows that the roll phase is controlled to within 40 arcsec with a measurement uncertainty of 7 arcsec.

Jie, Li↗

NASA NTRS2012

Fast Paced, Low Cost Projects at MSFC

What does an orbiting microsatellite, a robotic lander and a ruggedized camera and telescope have in common? They are all fast paced, low cost projects managed by Marshall Space Flight Center (MSFC) teamed with successful industry partners. MSFC has long been synonymous with human space flight large propulsion programs, engineering acumen and risk intolerance. However, there is a growing portfolio/product line within MSFC that focuses on these smaller, fast paced projects. While launching anything into space is expensive, using a managed risk posture, holding to schedule and keeping costs low by stopping at egood enough f were key elements to their success. Risk is defined as the possibility of loss or failure per Merriam Webster. The National Aeronautics and Space Administration (NASA) defines risk using procedural requirement 8705.4 and establishes eclasses f to discern the acceptable risk per a project. It states a Class D risk has a medium to significant risk of not achieving mission success. MSFC, along with industry partners, has created a niche in Class D efforts. How did the big, cautious MSFC succeed on these projects that embodied the antithesis of its heritage in human space flight? A key factor toward these successful projects was innovative industry partners such as Dynetics Corporation, University of Alabama in Huntsville (UAHuntsville), Johns Hopkins Applied Physics Laboratory (JHU APL), Teledyne Brown Engineering (TBE), Von Braun Center for Science and Innovation (VCSI), SAIC, and Jacobs. Fast Affordable Satellite Technology (FastSat HSV01) is a low earth orbit microsatellite that houses six instruments with the primary scientific objective of earth observation and technology demonstration. The team was comprised of Dynetics, UAHuntsvile, SAIC, Goddard Space Flight Center (GSFC) and VCSI with the United States Air Force Space Test Program as the customer. The team completed design, development, manufacturing, environmental test and integration in one year. FastSat HSV01 also deployed a Poly Picosatellite Orbital Deployer (PPOD) for a separate nano ]satellite class spacecraft (Cubesat: Nano Sail Demonstration) in partnership with Ames Research Center. The Robotic lunar lander is a MSFC JHU APL partnership that led to the development of a flexible architecture for landers to support robotic missions to a wide range of lunar and asteroid destinations. The team started with the goal of meeting NASA agency directives that led to the creation of a test bed focusing on GN&C and software to demonstrate the descent and landing on any airless body for the final 30 to 60 meters. The team created a complex technology demonstration as well as Guidance Control and Navigation (GN&C) algorithms providing autonomous control of the lander. The team uses a green propellant of 90% hydrogen peroxide and has completed 18 successful test flights. The International Space Station (ISS) SERVIR Environmental Research and Visualization System (ISERV) is a technology demonstration payload to assist the SERVIR project with environmental monitoring for disaster relief and humanitarian efforts. The ISERV project was a partnership with TBE. The ISERV payload consists of a commercial off the shelf camera, telescope, and MSFC developed power distribution box and interfaces on ISS with the Window Observational Research Facility in the US Lab. MSFC has identified three key areas that enabled the low cost mission success to include culture, partnering, and cost/schedule control. This paper will briefly discuss these three Class D efforts, FastSat HSV-01, the Robotic Lunar Lander and the ISERV camera system, the lessons learned, their successes and challenges.

Watson-Morgan, Lisa↗

NASA NTRS2004

Science Driven Human Exploration of Mars

Mars appears to be cold dry and dead world. However there is good evidence that early in its history it had liquid water, more active volcanism, and a thicker atmosphere. Mars had this earth-like environment over three and a half billion years ago, during the same time that life appeared on Earth. The main question in the exploration of Mars then is the search for a independent origin of life on that planet. Ecosystems in cold, dry locations on Earth - such as the Antarctic - provide examples of how life on Mars might have survived and where to look for fossils. Fossils are not enough. We will want to determine if life on Mars was a separate genesis from life on Earth. For this determination we need to access intact martian life; possibly frozen in the deep old permafrost. Human exploration of Mars will probably begin with a small base manned by a temporary crew, a necessary first start. But exploration of the entire planet will require a continued presence on the Martian surface and the development of a self sustaining community in which humans can live and work for very long periods of time. A permanent Mars research base can be compared to the permanent research bases which several nations maintain in Antarctica at the South Pole, the geomagnetic pole, and elsewhere. In the long run, a continued human presence on Mars will be the most economical way to study that planet in detail. It is possible that at some time in the future we might recreate a habitable climate on Mars, returning it to the life-bearing state it may have enjoyed early in its history. Our studies of Mars are still in a preliminary state but everything we have learned suggests that it may be possible to restore Mars to a habitable climate. Additional information is contained in the original extended abstract.

McKay, Christopher P.↗