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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Changing Directions: Influence of Ligand Electronics on the Directionality and Kinetics of Photoinduced Charge Transfer in Cu(I)Diimine Complexes

A key challenge to the effective utilization of solar energy is to promote efficient photoinduced charge transfer, specifically avoiding unproductive, circuitous electron-transfer pathways and optimizing the kinetics of charge separation and recombination. We hypothesize that one way to address this challenge is to develop a fundamental understanding of how to initiate and control directional photoinduced charge transfer, particularly for earth-abundant first-row transition-metal coordination complexes, which typically suffer from relatively short excited-state lifetimes. Here, in this paper, we report a series of functionalized heteroleptic copper(I)bis(phenanthroline) complexes, which have allowed us to investigate the directionality of intramolecular photoinduced metal-to-ligand charge transfer (MLCT) as a function of the substituent Hammett parameter. Ultrafast transient absorption suggests a complicated interplay of MLCT localization and solvent interaction with the Cu(II) center of the MLCT state. This work provides a set of design principles for directional charge transfer in earth-abundant complexes and can be used to efficiently design pathways for connecting the molecular modules to catalysts or electrodes and integration into systems for light-driven catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Investigating the Role π -Rich Solvents Play in the Growth of Cesium Lead Bromide Nanocrystals

In this report, the role that a high-boiling-point solvent type plays on the nucleation and growth, morphology, and crystal-phase transformation of cesium lead bromide nanocrystals (CsPbBr 3 ) is studied. The CsPbBr 3 products were compared between a one-pot growth mechanism at room temperature (RT) versus a hot-injection mechanism (HI) control using dibenzyl ether (DBE), diphenyl ether (DPE), dioctyl ether (DOE), or 1- octadecene (ODE). The coordination between these solvents and the PbBr 2 salt precursors resulted in different plumbate [PbSBr n ] 2−n precursors being formed. The S-to-Pb 2+ coordination within [PbSBr n ] 2−n was probed by UV−vis and solvent-phase 207 Pb NMR, both of which showed considerable coordination between [PbSBr n ] 2−n and the π-rich DBE and DPE, whose reactivity affected CsPbBr 3 growth. The effect was more pronounced for CsPbBr 3 prepared via RT, where the morphology was tunable, with π-rich solvents producing thin rod-like CsPbB r3 with a blue emission, compared to the green-emitting thicker platelets formed via HI. While XRD showed crystalline products for both RT and HI, with orthorhombic and cubic forms, respectively, the RT products had considerable surface defects, as was indicated by lower quantum yields, and to understand this the photoluminescent lifetimes were measured by time-correlated single photon counting.

207Pb NMR↗
DOE OSTI2022

Olefin metathesis over supported MoO x catalysts: influence of the oxide support

Here, a series of supported MoO x catalysts on different oxide supports (Al2O3, TiO2, ZrO2, SiO2) were synthesized and investigated for propylene metathesis, characterized with in situ spectroscopies (DRIFTS, Raman, UV-vis) and chemically probed with propylene-TPSR-MS, propylene-TPSR-IR, and ethylene/2-butene titration. Under dehydrated conditions at monolayer coverage or maximum surface dispersion, the surface MoO x sites are present as a mixture of isolated di-oxo (O=) 2 Mo(–O–Al) 2 and oligomeric mono-oxo O=Mo(–O–Al) 4/5 sites on Al 2 O 3 , primarily oligomeric mono-oxo O=Mo(–O–Ti) 4/5 on TiO 2 , isolated di-oxo (O=) 2 Mo(–O–Zr) 2 and oligomeric mono-oxo O=Mo(–O–Zr) 4/5 on ZrO 2 , and isolated di-oxo (O=) 2 Mo(–O–Si) 2 on SiO 2 . The bridged (S 2 -OH) and tri-coordinated (S 3 -OH) anchoring surface hydroxyls of the oxide supports with strong support cation electronegativity control the activation and number of active surface MoO x sites at low temperatures (<100 °C). The isolated anchoring surface hydroxyls (S-OH) of the oxide supports with strong support cation electronegativity control the activation and number of active surface MoO x sites at high temperatures (>350 °C). Olefin metathesis by the more redox active supported MoO x /TiO 2 and MoO x /ZrO 2 catalysts is retarded by the formation of stable surface acetone and acetate species that block olefin adsorption. The oxide supports are potent ligands that tune the activation and surface chemistry of the surface MoOx sites for olefin metathesis. This is the first time that the influence of oxide supports on the activation and surface chemistry of supported MoO x sites has been systematically examined.

02 PETROLEUM↗
DOE OSTI2024

Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics

Lanthanide ion solvation chemistry in nonaqueous phases is key to understanding and developing effective separation processes for these critical materials. Due to the complexity and inherent disorder of the solution phase, a comprehensive picture of the solvated metal ion is often difficult to generate solely from conventional spectroscopic approaches and electronic structure calculations, particularly in the extractant phase. In this work, we use classical molecular dynamics (MD) simulation with an advanced sampling technique, metadynamics, supplemented by experimental spectroscopy and speciation analysis, to measure lanthanide solvation free energy landscapes. We define coordination-based collective variables to probe the entire range of solvation configurations in the organic phase of lanthanum (La), europium (Eu), and lutetium (Lu) nitrate salts bound with a commonly used extractant, N,N′-dimethyl, N,N′-dioctylhexylethoxymalonamide (DMDOHEMA). The known lanthanide extraction trend of La ≈ Eu > Lu is readily explained by the measured free energy surfaces, which show consistent DMDOHEMA coordination from La to Eu, followed by loss of DMDOHEMA coordination from Eu to Lu. These simulations suggest how ligand crowding at the metal center can control selectivity, in this case resulting in the opposite extraction trend as observed with other conventional extractants, where the enthalpic contribution from increasing lanthanide charge density across the series dominates the extraction energetics. We also find that the presence of inner-sphere water, verified by time-resolved fluorescence, diversifies the accessible solvation structures. As a result, understanding solvation requires consideration of an entire thermodynamic ensemble, rather than the single dominant lowest-energy structure, as is often considered out of necessity in interpretation of spectroscopic data or in electronic structure-based ligand design approaches. In general, we demonstrate how metadynamics uniquely enables investigation of complex, multidimensional solvation energetic landscapes, and how it can explain selectivity trends where extraction is controlled by more complex mechanisms than simple charge density-based selectivity.

Wang, Xiaoyu↗
DOE OSTI2022

Solutal-buoyancy-driven intertwining and rotation of patterned elastic sheets

Abstract The intertwining of strands into 3D spirals is ubiquitous in biology, enabling functions from information storage to maintenance of cell structure and directed locomotion. In synthetic systems, entwined fibers can provide superior mechanical properties and act as artificial muscle or structural reinforcements. Unlike structures in nature, the entwinement of synthetic materials typically requires application of an external stimulus, such as mechanical actuation, light, or a magnetic field. Herein, we use computational modeling to design microscale sheets that mimic biology by transducing chemical energy into mechanical action, and thereby self-organize and interlink into 3D spirals, which spontaneously rotate. These flexible sheets are immersed in a fluid-filled microchamber that encompasses an immobilized patch of catalysts on the bottom wall. The sheets themselves can be passive or active (coated with catalyst). Catalytic reactions in the solution generate products that occupy different volumes than the reactants. The resulting density variations exert a force on the fluid (solutal buoyancy force) that causes motion, which in turn drives the interlinking and collective swirling of the sheets. The individual sheets do not rotate; rotation only occurs when the sheets are interlinked. This level of autonomous, coordinated 3D structural organization, intertwining, and rotation is unexpected in synthetic materials systems operating without external controls. Using physical arguments, we identify dimensionless ratios that are useful in scaling these ideas to other systems. These findings are valuable for creating materials that act as “machines”, and directing soft matter to undergo self-sustained, multistep assembly that is governed by intrinsic chemical reactions.

Manna, Raj Kumar (ORCID:0000000322729487)↗
DOE OSTI2025

Python STXM Control (pystxmcontrol) v0.1

The software is a complete solution for controlling scanning microscopes. It provides a low level interface to device hardware via drivers, communication and coordination layers for managing scan execution and data acquisition, a graphical interface and scripting interface for user interaction. With optimized hardware drivers and low software overhead this software is 10 times faster than the legacy software it is replacing.

Shapiro, David [Lawrence Berkeley National Laborat↗
DOE OSTI2021

IAEA Activities on 67Cu, 186Re, 47Sc Theranostic Radionuclides and Radiopharmaceuticals

Despite interesting properties, the use of 67 Cu, 186 Re and 47 Sc theranostic radionuclides inpreclinical studies and clinical trials is curtailed by their limited availability due to a lack of widelyestablished production methods. An IAEA Coordinated Research Project (CRP) was initiated toidentify important technical issues related to the production and quality control of these emergingradionuclides and related radiopharmaceuticals, based on the request from IAEA Member States.The international team worked on targetry, separation, quality control and radiopharmaceutical aspectsof the radionuclides obtained from research reactors and cyclotrons leading to preparation ofa standard recommendations for all Member States. The CRP was initiated in 2016 with fourteenparticipants from thirteen Member States from four continents. Extraordinary results on the production,quality control and preclinical evaluation of selected radionuclides were reported in this projectthat was finalized in 2020. The outcomes, outputs and results of this project achieved by participatingMember States are described in this minireview.

Pharmacology & Pharmacy↗
DOE OSTI2026

Entity—Hardware-agnostic Particle-in-cell Code for Plasma Astrophysics. I. Curvilinear Special Relativistic Module

Entity is a new-generation, fully open-source particle-in-cell (PIC) code developed to overcome key limitations in astrophysical plasma modeling, particularly the extreme separation of scales and the performance challenges associated with evolving, GPU-centric computing infrastructures. It achieves hardware-agnostic performance portability across various GPU and CPU architectures using the Kokkos library. Crucially, Entity maintains a high standard for usability, clarity, and customizability, offering a robust and easy-to-use framework for developing new algorithms and grid geometries, which allows extensive control without requiring edits to the core source code. This paper details the core general-coordinate special relativistic module. Entity is the first PIC code designed to solve the Vlasov–Maxwell system in general coordinates, enabling a coordinate-agnostic framework that provides the foundational structure for straightforward extension to arbitrary coordinate geometries. The core methodology achieves numerical stability by solving particle equations of motion in the global orthonormal Cartesian basis, despite using generalized coordinates like Cartesian, axisymmetric spherical, and quasi-spherical grids. Charge conservation is ensured via a specialized current deposition technique using conformal currents. The code exhibits robust scalability and performance portability on major GPU platforms (AMD MI250X, NVIDIA A100, and Intel Max Series), with the 3D particle pusher and the current deposition operating efficiently at about 2 ns per particle per time step. Functionality is validated through a comprehensive suite of standard Cartesian plasma tests and the accurate modeling of relativistic magnetospheres in curvilinear axisymmetric geometries.

Hakobyan, Hayk [Flatiron Institute, New York, NY (↗
NASA NTRS1972

Basic research and data analysis for the National Geodetic Satellite Program

Investigations of triangulation nets and scaling are reported. Adjustment of the BC-4 worldwide geometric satellite triangulation net is described, along with procedures for correcting type II data and the contents of magnetic tapes containing data from the Pageos network. Computational steps for the further reduction of partially reduced satellite image plate coordinates are outlined. The problem of improving existing triangulation systems by means of satellite super-control points was studied. The SAO-69 geometric solution was scaled with C-band radar data, resulting in SAO and C-band adjustment compatible with one another in the Western Hemisphere. The North America solution NA-6, obtained from GEOS 1 data, was readjusted with new heights as constraints on all 30 optical stations and is referred to as the NA-8 solution.

Source record↗
NASA NTRS1973

STRAP IV - High accuracy, low drift attitude control system.

The STRAP IV attitude control system was designed, tested, and successfully launched to provide stable high accuracy pointing at nontrackable X-ray sources. On its initial flight (May 19, 1972), the STRAP IV control system updated its high accuracy, rate integrating gyros on two successive stellar targets and then maneuvered the rocket body to point the experimental payload at two separate X-ray sources and an X-ray-free background location. The third axis, which remained under the control of a coarse free gyro, was updated by a technique of successive star-target coordinate transformation to ensure the correct fine-axis azimuth alignment for the high accuracy inertial maneuvers. Pointing accuracies of 4 arc min with limit cycle stability of less than 20 arc sec peak to peak were obtained on all targets.

Shrewsberry, D. J.↗
NASA NTRS1973

Control point measurements on Mariner 9 pictures

Measurements are given of the control points on the Mariner 9 pictures which were used in the computation of the June 1973 control net of Mars. The method of making the measurements is discussed along with the picture coordinate system and the removal of distortions. Table are presented of the 9804 measurements of 1645 points on 660 pictures.

Davies, M. E.↗
NASA NTRS1975

Hamilton Standard Q-fan demonstrator dynamic pitch change test program, volume 1

Tests of a full scale variable pitch fan engine to obtain data on the structural characteristics, response times, and fan/core engine compatibility during transient changes in blade angle, fan rpm, and engine power is reported. Steady state reverse thrust tests with a take off nozzle configuration were also conducted. The 1.4 meter diameter, 13 bladed controllable pitch fan was driven by a T55 L 11A engine with power and blade angle coordinated by a digital computer. The tests demonstrated an ability to change from full forward thrust to reverse thrust in less than one (1) second. Reverse thrust was effected through feather and through flat pitch; structural characteristics and engine/fan compatibility were within satisfactory limits.

Demers, W. J.↗
NASA NTRS1980

Entry guidance and entry autopilot (STS-1 baseline)

Preliminary entry guidance and autopilot software formulations, for use in the Mission Control Center (MCC) entry processor, are presented. The MCC requirements are met by a definition of coordinate systems, a list of parameter definitions for the software formulations, a description of the entry guidance detailed formulation requirements, a description of the detailed autopilot formualtion requirements, a description of the targeting routine, and a set of formulation flow charts.

Harpold, J. C.↗
NASA NTRS1979

Multilevel modeling of the space construction base

A mathematical model representing a flexible space vehicle in terms of interconnected discrete masses is recast into hierarchical form to facilitate the application of multilevel control techniques. The model's state equations are temporarily decoupled by utilization of a set of coordination equations. A hierarchical form of the model is constructed with the set of coordination equations at the top of the hierarchy and the set of decoupled scalar state equations in the bottom level.

Chichester, F. D.↗
NASA NTRS1983

Precise Measurement of Effective Focal Length

Computerized instrument measures effective focal lengths to 0.01 percent accuracy. Laser interferometers measure mirror angle and stage coordinate y in instrument for accurate measurment of focal properties of optical systems. Operates under computer control to measure effective focal length, focal surface shape, modulation transfer function, and astigmatism.

Wise, T. D.↗
NASA NTRS1984

Kinematic control of robot with degenerate wrist

Kinematic resolved rate equations allow an operator with visual feedback to dynamically control a robot hand. When the robot wrist is degenerate, the computed joint angle rates exceed operational limits, and unwanted hand movements can result. The generalized matrix inverse solution can also produce unwanted responses. A method is introduced to control the robot hand in the region of the degenerate robot wrist. The method uses a coordinated movement of the first and third joints of the robot wrist to locate the second wrist joint axis for movement of the robot hand in the commanded direction. The method does not entail infinite joint angle rates.

Barker, L. K.↗
NASA NTRS1984

HH-65A Dolphin digital integrated avionics

Communication, navigation, flight control, and search sensor management are avionics functions which constitute every Search and Rescue (SAR) operation. Routine cockpit duties monopolize crew attention during SAR operations and thus impair crew effectiveness. The United States Coast Guard challenged industry to build an avionics system that automates routine tasks and frees the crew to focus on the mission tasks. The HH-64A SAR avionics systems of communication, navigation, search sensors, and flight control have existed independently. On the SRR helicopter, the flight management system (FMS) was introduced. H coordinates or integrates these functions. The pilot interacts with the FMS rather than the individual subsystems, using simple, straightforward procedures to address distinct mission tasks and the flight management system, in turn, orchestrates integrated system response.

Huntoon, R. B.↗
NASA NTRS1990

H2, fixed architecture, control design for large scale systems

The H2, fixed architecture, control problem is a classic linear quadratic Gaussian (LQG) problem whose solution is constrained to be a linear time invariant compensator with a decentralized processing structure. The compensator can be made of p independent subcontrollers, each of which has a fixed order and connects selected sensors to selected actuators. The H2, fixed architecture, control problem allows the design of simplified feedback systems needed to control large scale systems. Its solution becomes more complicated, however, as more constraints are introduced. This work derives the necessary conditions for optimality for the problem and studies their properties. It is found that the filter and control problems couple when the architecture constraints are introduced, and that the different subcontrollers must be coordinated in order to achieve global system performance. The problem requires the simultaneous solution of highly coupled matrix equations. The use of homotopy is investigated as a numerical tool, and its convergence properties studied. It is found that the general constrained problem may have multiple stabilizing solutions, and that these solutions may be local minima or saddle points for the quadratic cost. The nature of the solution is not invariant when the parameters of the system are changed. Bifurcations occur, and a solution may continuously transform into a nonstabilizing compensator. Using a modified homotopy procedure, fixed architecture compensators are derived for models of large flexible structures to help understand the properties of the constrained solutions and compare them to the corresponding unconstrained ones.

Mercadal, Mathieu↗