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DOE OSTI2022

Computational Approach for Probing Redox Potential for Iron-Sulfur Clusters in Photosystem I

Photosystem I is a light-driven electron transfer device. Available X-ray crystal structure from Thermosynechococcus elongatus showed that electron transfer pathways consist of two nearly symmetric branches of cofactors converging at the first iron–sulfur cluster F X , which is followed by two terminal iron–sulfur clusters F A and F B . Experiments have shown that F X has lower oxidation potential than F A and F B , which facilitates the electron transfer reaction. Here, we use density functional theory and Multi-Conformer Continuum Electrostatics to explain the differences in the midpoint Em potentials of the F X , F A and F B clusters. Our calculations show that F X has the lowest oxidation potential compared to F A and F B due to strong pairwise electrostatic interactions with surrounding residues. These interactions are shown to be dominated by the bridging sulfurs and cysteine ligands, which may be attributed to the shorter average bond distances between the oxidized Fe ion and ligating sulfurs for F X compared to F A and F B . Moreover, the electrostatic repulsion between the 4Fe-4S clusters and the positive potential of the backbone atoms is lowest for F X compared to both F A and F B . These results agree with the experimental measurements from the redox titrations of low-temperature EPR signals and of room temperature recombination kinetics.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Rational Design of Fluorinated Electrolytes for Low Temperature Lithium‐Ion Batteries

Abstract Nonaqueous carbonate electrolytes are commonly used in commercial lithium‐ion battery (LIB). However, the sluggish Li + diffusivity and high interfacial charge transfer resistance at low temperature (LT) limit their wide adoption among geographical areas with high latitudes and altitudes. Herein, a rational design of new electrolytes is demonstrated, which can significantly improve the low temperature performance below −20 °C. This electrolyte is achieved by tailoring the chemical structure, i.e., altering the fluorination position and the degree of fluorination, of ethyl acetate solvent. It is found that fluorination adjacent to the carbonyl group or high degree of fluorination leads to a stronger electron‐withdrawing effect, resulting in low atomic charge on the carbonyl oxygen solvating sites, and thus low binding energies with Li + ions at LT. The optimal electrolyte 2,2,2‐trifluoroethyl acetate (EA‐f) shows significantly improved cycle life and C‐rate of a NMC622/graphite cell when cycled at −20 °C and −40 °C, respectively. In addition to superior LT performance, the electrolyte is nonflammable and tolerant for high voltage charging all owing to its fluorine content. This work provides guidance in designing next‐generation electrolytes to address the critical challenge at subzero temperatures.

25 ENERGY STORAGE↗

DOE OSTI2020

Small molecule crystals with 1D water wires modulate electronic properties of surface water networks

This work evaluates the effect of water vapor pressure on the surface conductivity of a hydrated small molecule crystal under dry and wet conditions. The crystal contains a discrete metal complex with waters of hydration in structural positions and in 1D water wires. Under dry conditions, the surface of the hydrated crystal behaves as a near ideal capacitor. Under wet conditions, the waters of hydration serve as a template to assemble surface water networks by organization of water from the environment. The surface water provides pathways for charge transfer attributed to proton mobility that increases conductivity by > 3 orders in magnitude. Modulation between wet and dry conditions tunes the conductivity of the crystal surface via a two-step process, which has been evaluated kinetically as a function of the water vapor pressure.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Tight-binding study of beryllium

In this work, we have applied the Naval Research Laboratory Tight-binding (NRL-TB) Method to the hcp alkaline-earth metal Beryllium. This approach consists of fitting to energy band and total energy data generated by the Linearized Augmented Plane Wave (LAPW) for the fcc, bcc, sc, and hcp structures as a function of volume. First, we found that using the Generalized Gradient Approximation (GGA) for the input data secures a better agreement to experimental volumes than the LDA. Second, we found that including small volumes to the fit is needed to get TB parameters that are transferable enough to successfully predict the energies of structures that were not fitted, and to perform molecular dynamics (MD) simulations. The non-orthogonal Hamiltonian obtained, is successful in correctly predicting the hcp lattice as the ground state of Be and finding eight other structures, that were not fitted to LAPW, positioned at higher energies. In addition, the NRL-TB produces accurate energy bands, densities of states, elastic constants, the Bain path and several quantities derived from MD simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The Helicity Sign of Flux Transfer Event Flux Ropes and Its Relationship to the Guide Field and Hall Physics in Magnetic Reconnection at the Magnetopause

Flux Transfer Events (FTEs) are transient magnetic flux ropes typically found at the Earth's magnetopause on the dayside. While it is known that FTEs are generated by magnetic reconnection, it remains unclear how the details of magnetic reconnection controls their properties. A recent study showed that the helicity sign of FTEs positively correlates with the east-west (B y ) component of the Interplanetary Magnetic Field (IMF). With data from the Cluster and Magnetospheric Multiscale missions, we performed a statistical study of 166 quasi force-free FTEs. We focus on their helicity sign and possible association with upstream solar wind conditions and local magnetic reconnection properties. Using both in situ data and magnetic shear modeling, we find that FTEs whose helicity sign corresponds to the IMF B y are associated with moderate magnetic shears while those that do not correspond to the IMF B y are associated with higher magnetic shears. While uncertainty in IMF propagation to the magnetopause may lead to randomness in the determination of the flux rope core field and helicity, we rather propose that for small IMF B y , which corresponds to high shear and low guide field, the Hall pattern of magnetic reconnection determines the FTE core field and helicity sign. In that context we explain how the temporal sequence of multiple X-line formation and the reconnection rate are important in determining the flux rope helicity sign. This work highlights a fundamental connection between kinetic processes at work in magnetic reconnection and the macroscale structure of FTEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Bilayer Ion Trap Design for 2D Arrays

Junctions are fundamental elements that support qubit locomotion in two-dimensional ion trap arrays and enhance connectivity in emerging trapped-ion quantum computers. In surface ion traps they have typically been implemented by shaping radio frequency (RF) electrodes in a single plane to minimize the disturbance to the pseudopotential. However, this method introduces issues related to RF lead routing that can increase power dissipation and the likelihood of voltage breakdown. Here, we propose and simulate a novel two-layer junction design incorporating two perpendicularly rotoreflected (rotated, then reflected) linear ion traps. The traps are vertically separated, and create a trapping potential between their respective planes. The orthogonal orientation of the RF electrodes of each trap relative to the other provides perpendicular axes of confinement that can be used to realize transport in two dimensions. While this design introduces manufacturing and operating challenges, as now two separate structures have to be precisely positioned relative to each other in the vertical direction and optical access from the top is obscured, it obviates the need to route RF leads below the top surface of the trap and eliminates the pseudopotential bumps that occur in typical junctions. Here in this paper the stability of idealized ion transfer in the new configuration is demonstrated, both by solving the Mathieu equation analytically to identify the stable regions and by numerically modeling ion dynamics. Our novel junction layout has the potential to enhance the flexibility of microfabricated ion trap control to enable large-scale trapped-ion quantum computing.

42 ENGINEERING↗

DOE OSTI2022

Mitigation of Aerosol Impacts of Ash Deposition and Emissions from Coal Combustion (Final Technical Report)

This project was selected under FOA-0001989 Area of Interest (AOI) 2 – Power Plant Component Improvement. The objective of this AOI was to test and validate technologies and methodologies that can improve the efficiency, reliability, and/or flexibility of individual power plant components in existing plants. The aerosol mitigation technology comprises injection of sorbent into the boiler through injection lances using a positive-pressure blower. The injected sorbent interacts with flame-vaporized aerosolforming components produced during combustion reducing the abundance of sub-micrometer (< 1 micron) particles and fireside ash deposits in the boiler. The primary objective of this project was to validate a sorbent-based technology for mitigating fireside heat transfer surface fouling-related challenges in a full-scale coal-fired power generation facility, thereby, improving plant performance and reliability.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRS1995

Line formation in collapsing cloud cores with rotation and applications to B335 and IRAS 16293-2422

We present radiative transfer models of collapsing clouds with rotation and apply them to B335 and IRAS 16293-2422, the two best candidates of protostellar collapse known to date. By including rotation in the manner of Tereby, Shu, & Cassen (1984), we can reproduce the profiles of several molecular lines not only toward the center position, but also toward a grid of positions near the center. We find that the model of B335 by Zhou et al. (1993) is not affected significantly by the presence of rotation. By including rotation, we can reproduce the observations of IRAS 16293-2422 by Menden et al. (1987); hence, we support the infall interpretations of spectral lines from IRAS 16293-2422 proposed by Walker et al. (1986). We also observed the large-scale rotation of IRAS 16293-2422 in the C(18)O J = 2 approaches 1 line. The observed rotation rate is a factor of 6 smaller than that required to explain the small-scale CS data of Menden et al. (1987). This probably means the precollapse cloud has differential rotation, possibly due to more efficient magnetic braking on large scales.

Zhou, Shudong↗

NASA NTRS1999

Ion Signatures of Magnetospheric Regions and Boundaries: The September 24, 1998 CME Event

On 24 September 1998 Earth's magnetosphere was impacted by a large CME with an associated shock front. This impact moved the magnetopause inward by several R(sub e) and pushed dayside magnetospheric boundaries anti-sunward by more than 1 R(sub e). The resulting observations from the Polar spacecraft, which was located over the northern polar cap, show signatures of the polar cap, the cusp, and the mantle as these regions were moved across the spacecraft position. An enhanced Cleft Ion Fountain outflow was observed as Polar moved sunward towards the cusp following the shock passage. Analysis of these data shows the velocity filter/mass spectrometer nature of the CIF in association with anti-sunward convection. These signatures are used to investigate time scales for reconnection, energy transfer to the ionosphere, and CIF outflow generation.

Chandler, Michael O.↗

NASA NTRS1999

Ion Transport in the September 24, 1998 CME Event

On 24 September 1998 Earth's magnetosphere was impacted by a large CME with an associated shock front. This impact moved the magnetopause inward by several Re and pushed dayside magnetospheric boundaries anti-sunward by more than 1 Re. The resulting observations from the Polar spacecraft, which was located over the northern polar cap, show signatures of the polar cap, the cusp, and the mantle as these regions were moved across the spacecraft position. An enhanced Cleft Ion Fountain outflow was observed as Polar moved sunward towards the cusp following the shock passage. Analysis of these data shows the velocity filter/mass spectrometer nature of the CIF in association with anti-sunward convection. These signatures are used to investigate time scales for reconnection, energy transfer to the Ionosphere, and CIF outflow generation.

Chandler, M. O.↗

NASA NTRS2010

Establishing a Robotic, LEO-to-GEO Satellite Servicing Infrastructure as an Economic Foundation for Exploration

The strategy for accomplishing civilian exploration goals and objectives is in the process of a fundamental shift towards a potential new approach called Flexible Path. This paper suggests that a government-industry or public-private partnership in the commercial development of low Earth orbit to geostationary orbit (LEO-to-GEO (LTG)) space, following or in parallel with the commercialization of Earth-to-LEO and International Space Station (ISS) operations, could serve as a necessary, logical step that can be incorporated into the flexible path approach. A LTG satellite-servicing infrastructure and architecture concept is discussed within this new strategic context. The concept consists of a space harbor that serves as a transport facility for a fleet of specialized, fully- or semi-autonomous robotic servicing spacecraft. The baseline, conceptual system architecture is composed of a space harbor equipped with specialized servicer spacecraft; a satellite command, communication, and control system; a parts station; a fuel station or depot; and a fuel/parts replenishment transport. The commercial servicer fleet would consist of several types of spacecraft, each designed with specialized robotic manipulation subsystems to provide services such as refueling, upgrade, repair, inspection, relocation, and removal. The space harbor is conceptualized as an ISS-type, octagonal truss structure equipped with radiation tolerant subsystems. This space harbor would be primarily capable of serving as an operational platform for various commercially owned and operated servicer spacecraft positioned and docked symmetrically on four of the eight sides. Several aspects of this concept are discussed, such as: system-level feasibility in terms of ISS-truss-type infrastructure and subsystems emplacement and maintenance between LEO and GEO; infrastructure components assembly in LEO, derived from ISS assembly experience, and transfer to various higher orbital locations; the evolving Earth-to-orbit (ETO) capability to deliver humans and cargo to LEO for assembly purposes; system architectural definition, optimal orbital parameters, mass estimations, delta velocity ( V) estimations, power and propulsion options, and assessments of various critical technologies. Large-scale, robotic, LTG satellite servicing is considered as an essential economic pre-condition and next parallel or sequential step on the road toward exploration beyond LEO. Such a step might produce the necessary pre-requisite economic value that can be used by future decision makers to justify further investment in exploration beyond LEO.

Horsham, Gary A. P.↗

NASA NTRS2013

Test Waveform Applications for JPL STRS Operating Environment

This software demonstrates use of the JPL Space Telecommunications Radio System (STRS) Operating Environment (OE), tests APIs (application programming interfaces) presented by JPL STRS OE, and allows for basic testing of the underlying hardware platform. This software uses the JPL STRS Operating Environment ["JPL Space Tele com - munications Rad io System Operating Environment,"(NPO-4776) NASA Tech Briefs, commercial edition, Vol. 37, No. 1 (January 2013), p. 47] to interact with the JPL-SDR Software Defined Radio developed for the CoNNeCT (COmmunications, Navigation, and Networking rEconfigurable Testbed) Project as part of the SCaN Testbed installed on the International Space Station (ISS). These are the first applications that are compliant with the new NASA STRS Architecture Standard. Several example waveform applications are provided to demonstrate use of the JPL STRS OE for the JPL-SDR platform used for the CoNNeCT Project. The waveforms provide a simple digitizer and playback capability for the SBand RF slice, and a simple digitizer for the GPS slice [CoNNeCT Global Positioning System RF Module, (NPO-47764) NASA Tech Briefs, commercial edition, Vol. 36, No. 3 (March 2012), p. 36]. These waveforms may be used for hardware test, as well as for on-orbit or laboratory checkout. Additional example waveforms implement SpaceWire and timer modules, which can be used for time transfer and demonstration of communication between the two Xilinx FPGAs in the JPLSDR. The waveforms are also compatible with ground-based use of the JPL STRS OE on radio breadboards and Linux.

Lux, James P.↗

DOE OSTI2023

Phycobilisome protein ApcG interacts with PSII and regulates energy transfer in Synechocystis

Photosynthetic organisms harvest light using pigment–protein complexes. In cyanobacteria, these are water-soluble antennae known as phycobilisomes (PBSs). The light absorbed by PBS is transferred to the photosystems in the thylakoid membrane to drive photosynthesis. The energy transfer between these complexes implies that protein–protein interactions allow the association of PBS with the photosystems. However, the specific proteins involved in the interaction of PBS with the photosystems are not fully characterized. Here, we show in Synechocystis sp. PCC 6803 that the recently discovered PBS linker protein ApcG (sll1873) interacts specifically with PSII through its N-terminal region. Growth of cyanobacteria is impaired in apcG deletion strains under light-limiting conditions. Furthermore, complementation of these strains using a phospho-mimicking version of ApcG causes reduced growth under normal growth conditions. Interestingly, the interaction of ApcG with PSII is affected when a phospho-mimicking version of ApcG is used, targeting the positively charged residues interacting with the thylakoid membrane, suggesting a regulatory role mediated by phosphorylation of ApcG. Low-temperature fluorescence measurements showed decreased PSI fluorescence in apcG deletion and complementation strains. The PSI fluorescence was the lowest in the phospho-mimicking complementation strain, while the pull-down experiment showed no interaction of ApcG with PSI under any tested condition. In conclusion, our results highlight the importance of ApcG for selectively directing energy harvested by the PBS and imply that the phosphorylation status of ApcG plays a role in regulating energy transfer from PSII to PSI.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Chemical bonding, phase stability and magnetic property in Sm 2 Fe 17 X 3 (X=H, C, N): A first-principles perspective

As a promising alternative to Nd–Fe–B magnets, the critical rare earth free Sm 2 Fe 17 X 3 (X = C, N) exhibits potential for high-performance magnets. However, their poor phase stability remains a major obstacle to developing bulk magnets. We investigated the phase stability and intrinsic magnetic properties of Sm 2 Fe 17 X 3 (X = H, C, N) using first-principles calculations and chemical bond analysis. The formation energies are negative, while the decomposition energies are −1.53, 0.348, and −0.74 eV per formula unit for X = H, C, and N, respectively, which is responsible for the weak thermal stability. Our chemical bond analysis reveals that the bonding asymmetry between Sm–X and Fe–X interactions creates local structural distortions and degrades the phase stability of Sm 2 Fe 17 X 3 . The project Crystal Orbital Hamilton Population (-pCOHP) analysis indicates that the Sm–X bonding remains positive up to the Fermi level, indicating stable bonding interactions. Here, in contrast, the Fe–X bonding becomes negative near the Fermi level, signifying anti-bonding contributions that reduce structural stability. Interstitial atoms X expand the lattice and enhance Fe magnetic moments, but Fe–X bonding suppresses neighboring Fe moments. Electron transfer from Sm to X modifies the valence state of Sm and the crystal field at the site, contributing to enhanced magnetocrystalline anisotropy in Sm 2 Fe 17 X 3 . Among the interstitial elements, carbon and nitrogen—with their larger atomic radius and higher electronegativity—induce greater lattice expansion and form stronger bonds with neighboring Sm and Fe atoms compared to hydrogen. Consequently, Sm 2 Fe 17 X 3 (X = C and N) exhibits better phase stability and significant improvement in magnetic properties.

Chemical bonding↗

DOE OSTI2023

Insights Into Lightning K‐Leader Initiation and Development From Three Dimensional Broadband Interferometric Observations

Abstract We report detailed observations of K‐leaders and the activity between them with the three‐dimensional Broadband Interferometric Mapping and Polarization system (BIMAP‐3D) at Los Alamos National Laboratory. It is found that K‐leaders have a general propagation trend of initial acceleration and then gradual deceleration, and the corresponding very high frequency (VHF) radiation power is exponentially correlated with the leader speed. Based on the 3D development and simultaneous electric field change measurement, some simple K‐leaders can be modeled with time‐evolving point charges at the propagating leader tip and at the stationary origin. We found that the charge magnitude increases during the initial acceleration stage and stays relatively constant for the rest of the development. K‐leaders are observed to interact with other branches; the branches affect the leader's propagation speed, and may affect the charge transfer. After the occurrence of a K‐leader, VHF emissions are quenched for several milliseconds. VHF sources then reappear in an impulsive and scattered manner as “twinkling,” and these sources are found not uniquely on the so‐called needles, but also on the main channel. These twinkling sources start near the apparent positive leader tip, and extend back toward the direction of the flash origin at about 10 5 m/s, while the apparent positive tip continues to extend forward at about 10 4 m/s. The twinkling extending toward the direction of flash origin appears to initiate the following K‐leader, although it may be interrupted by a K‐leader along a different branch, or simply die out without more K‐leader activity.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Volumetric imaging of the 3D orientation of cellular structures with a polarized fluorescence light-sheet microscope

Polarized fluorescence microscopy is a valuable tool for measuring molecular orientations in biological samples, but techniques for recovering three-dimensional orientations and positions of fluorescent ensembles are limited. We report a polarized dual-view light-sheet system for determining the diffraction-limited three-dimensional distribution of the orientations and positions of ensembles of fluorescent dipoles that label biological structures. We share a set of visualization, histogram, and profiling tools for interpreting these positions and orientations. We model the distributions based on the polarization-dependent efficiency of excitation and detection of emitted fluorescence, using coarse-grained representations we call orientation distribution functions (ODFs). We apply ODFs to create physics-informed models of image formation with spatio-angular point-spread and transfer functions. We use theory and experiment to conclude that light-sheet tilting is a necessary part of our design for recovering all three-dimensional orientations. We use our system to extend known two-dimensional results to three dimensions in FM1-43-labeled giant unilamellar vesicles, fast-scarlet-labeled cellulose in xylem cells, and phalloidin-labeled actin in U2OS cells. Additionally, we observe phalloidin-labeled actin in mouse fibroblasts grown on grids of labeled nanowires and identify correlations between local actin alignment and global cell-scale orientation, indicating cellular coordination across length scales.

Science & Technology - Other Topics↗

DOE OSTI2024

Understanding spatial and temporal drivers of variation in tree hydraulic processes and their consequences for climate feedbacks (Final Technical Report)

This is the final technical report from the first phase of a project that changed institutions. The grant was titled “Understanding spatial and temporal drivers of variation in tree hydraulic processes and their consequences for climate feedbacks.” The overall objectives of this project were to (1) provide model‐compatible datasets of key plant hydraulic traits and status for model evaluation, parameterization and validation and (2) use these data to pinpoint ecosystem responses to a changing hydroclimate by addressing both long‐term climatic drying and episodic extreme droughts. We planned to address the objectives with three research activities to quantify plant responses to chronic water stress and episodic drought: (1) generate high frequency observations of soil and plant hydraulic data across different landscape positions at multiple sites, (2) quantify plant hydraulic trait plasticity in response to experimental soil moisture reduction in situ in two central hardwood forests, and (3) simulate the carbon consequences of incorporating plant hydrodynamics and plant acclimation to water stress in the DOE‐sponsored plant hydrodynamics model FATES‐HYDRO. As of the transfer of this project to another institution, we had made substantial progress on activities 1 and 2, and started activity 3.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1979

Satellite interferometer as an advanced navigation/communication system

An orthogonal system of interferometry baselines aboard a geostationary satellite is proposed to be used for navigation, surveillance, and traffic control. Position determination is based on the relationship between the measured phase differences, the known and unknown transmitter locations, and other systematic error model parameters using a generalized least-squares estimation procedure. It is shown that position accuracy is critically dependent on the baseline length and on the magnitude of the random component of the measuring errors. Several trade-offs with respect to the system accuracies, the number of users, data rates, hardware costs, etc., are examined. Simultaneous use of the same channels for navigation and data transfer is found feasible and five candidate or 'strawman' interferometer system proposals are presented. It is concluded that the system's performance is excellent in comparison with present or planned systems, and that it is viable in meeting potential user's requirements.

Gopalapillai, G. S.↗