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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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ionic Associations and Hydration in the Electrical Double Layer of Water-in-Salt Electrolytes

Water-in-Salt-Electrolytes (WiSEs) are an exciting class of concentrated electrolytes finding applications in energy storage devices because of their expanded electrochemical stability window, good conductivity and cation transference number, and fire-extinguishing properties. These distinct properties are thought to originate from the presence of an anion-dominated ionic network and interpenetrating water channels for cation transport, which indicates that associations in WiSEs are crucial to understanding their properties. Currently, associations have mainly been investigated in the bulk, while little attention has been given to the electrolyte structure near electrified interfaces. Here, we develop a theory for the electrical double layer (EDL) of WiSEs, where we consistently account for the thermoreversible associations of species into Cayley tree aggregates. The theory predicts an asymmetric structure of the EDL. At negative voltages, hydrated Li + dominates, and cluster aggregation is initially slightly enhanced before disintegration at larger voltages. At positive voltages, when compared to the bulk, clusters are strictly diminished. Performing atomistic molecular dynamics (MD) simulations of the EDL of WiSE provides EDL data for validation and bulk data for parametrization of our theory. Validating the predictions of our theory against MD showed good qualitative agreement. Furthermore, we performed electrochemical impedance measurements to determine the differential capacitance of the studied LiTFSI WiSE and also found reasonable agreement with our theory. Overall, the developed approach can be used to investigate ionic aggregation and solvation effects in the EDL, which, among other properties, can be used to understand the precursors for solid-electrolyte interphase formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials

There is a need to characterize complex materials and their dynamics under reaction conditions to accelerate materials design. Adsorbate vibrational excitations are selective to adsorbate/surface interactions and infrared (IR) spectra associated with activating adsorbate vibrational modes are accurate, capture details of most modes, and can be obtained operando. Current interpretation depends on heuristic peak assignments for simple spectra, precluding the possibility of obtaining detailed structural information. Here, we combine data-based approaches with chemistry-dependent problem formulation to develop physics-driven surrogate models that generate synthetic IR spectra from first-principles calculations. Using synthetic IR spectra of carbon monoxide on platinum, we implement multinomial regression via neural network ensembles to learn probability distributions functions (pdfs) that describe adsorption sites and quantify uncertainty. We use these pdfs to infer detailed surface microstructure from experimental spectra and extend this methodology to other systems as a first step towards characterizing complex interfaces and closing the materials gap.

Science & Technology - Other Topics↗
DOE OSTI2022

Conjugated polyelectrolyte-based ternary exciton funnels via liposome scaffolds

There is great interest in developing inexpensive, molecular light-harvesting systems capable of efficiently converting photon energy to chemical potential energy. It is highly desirable to do so using self-assembly and in a manner that supports environmentally benign processing. A critical consideration in any such assembly is the ability to absorb a substantial fraction of the solar emission spectrum and to be able to efficiently move excited states through the space to a functional interface. We have previously shown that aqueous inter-conjugated polyelectrolyte (CPE) complexes can act as ultrafast and efficient energy-transfer antennae. Here we demonstrate formation of a hierarchically assembled, aqueous system based on an inter-CPE exciton donor/acceptor network and a lipid vesicle scaffold. Using a model small-molecule organic semiconductor embedded in the vesicle membrane, we form a ternary exciton funnel that is oriented towards the membrane interior. We show that, although energy transfer is efficient, the assembly morphology depends sensitively on preparation conditions and relative ionic stoichiometry. We propose several approaches towards stabilizing such aqueous assemblies. Furthermore, this work highlights a path to formation of an aqueous, panchromatic light-harvesting system, whose functional complexity can be systematically increased with modularity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In Silico Insights into Protein–Protein Interaction Disruptive Mutations in the PCSK9-LDLR Complex

Gain-of-function mutations in PCSK9 (proprotein convertase subtilisin/kexin type 9) lead to reduced uptake of LDL (low density lipoprotein) cholesterol and, therefore, increased plasma LDL levels. However, the mechanism by which these mutants reduce LDL reuptake is not fully understood. Here, we have used molecular dynamics simulations, MM/PBSA (Molecular Mechanics/Poisson–Boltzmann Surface Area) binding affinity calculations, and residue interaction networks, to investigate the protein–protein interaction (PPI) disruptive effects of two of PCSK9's gain-of-function mutations, Ser127Arg and Asp374Tyr on the PCSK9 and LDL receptor complex. In addition to these PPI disruptive mutants, a third, non-interface mutation (Arg496Trp) is included as a positive control. Our results indicate that Ser127Arg and Asp374Tyr confer significantly improved binding affinity, as well as different binding modes, when compared to the wild-type. These PPI disruptive mutations lie between the EGF(A) (epidermal growth factor precursor homology domain A) of the LDL receptor and the catalytic domain of PCSK9 (Asp374Tyr) and between the prodomain of PCSK9 and the β-propeller of the LDL receptor (Ser127Arg). The interactions involved in these two interfaces result in an LDL receptor that is sterically inhibited from entering its closed conformation. This could potentially implicate the prodomain as a target for small molecule inhibitors.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Inhomogeneous diffusion-limited aggregation

It is demonstrated here that inhomogeneous diffusion-limited aggregation (DLA) model can be used to simulate viscous fingering in a medium with inhomogeneous permeability and homogeneous porosity. The medium consists of a pipe-pore square-lattice network in which all pores have equal volume and the pipes have negligible volume. It is shown that fluctuations in a DLA-based growth process may be tuned by noise reduction, and that fluctuations in the velocity of the moving interface are multiplicative in form.

Selinger, Robin Blumberg↗
NASA NTRS1990

Addressing hypertext design and conversion issues

Hypertext is a network of information units connected by relational links. A hypertext system is a configuration of hardware and software that presents a hypertext to users and allows them to manage and access the information that it contains. Hypertext is also a user interface concept that closely supports the ways that people use printed information. Hypertext concepts encourage modularity and the elimination of redundancy in data bases because information can be stored only once but viewed in any appropriate context. Hypertext is such a hot idea because it is an enabling technology in that workstations and personal computers finally provide enough local processing power for hypertext user interfaces.

Glusko, Robert J.↗
NASA NTRS1993

Self-organization via active exploration in robotic applications. Phase 2: Hybrid hardware prototype

In many environments human-like intelligent behavior is required from robots to assist and/or replace human operators. The purpose of these robots is to reduce human time and effort in various tasks. Thus the robot should be robust and as autonomous as possible in order to eliminate or to keep to a strict minimum its maintenance and external control. Such requirements lead to the following properties: fault tolerance, self organization, and intelligence. A good insight into implementing these properties in a robot can be gained by considering human behavior. In the first phase of this project, a neural network architecture was developed that captures some fundamental aspects of human categorization, habit, novelty, and reinforcement behavior. The model, called FRONTAL, is a 'cognitive unit' regulating the exploratory behavior of the robot. In the second phase of the project, FRONTAL was interfaced with an off-the-shelf robotic arm and a real-time vision system. The components of this robotic system, a review of FRONTAL, and simulation studies are presented in this report.

Oegmen, Haluk↗
NASA NTRS2008

2008 Year in Review

In February of 2008; NASA Stennis Space Center (SSC), NASA Kennedy Space Center (KSC), and The Applied Research Laboratory at Penn State University demonstrated a pilot implementation of an Integrated System Health Management (ISHM) capability at the Launch Complex 20 of KSC. The following significant accomplishments are associated with this development: (1) implementation of an architecture for ground operations ISHM, based on networked intelligent elements; (2) Use of standards for management of data, information, and knowledge (DIaK) leading to modular ISHM implementation with interoperable elements communicating according to standards (three standards were used: IEEE 1451 family of standards for smart sensors and actuators, Open Systems Architecture for Condition Based Maintenance (OSA-CBM) standard for communicating DIaK describing the condition of elements of a system, and the OPC standard for communicating data); (3) ISHM implementation using interoperable modules addressing health management of subsystems; and (4) use of a physical intelligent sensor node (smart network element or SNE capable of providing data and health) along with classic sensors originally installed in the facility. An operational demonstration included detection of anomalies (sensor failures, leaks, etc.), determination of causes and effects, communication among health nodes, and user interfaces.

Figueroa, Jorge Fernando↗
DOE OSTI2025

Ir(hkl) Surface Electrochemistry in a Nonadsorbing Acidic Medium

The fundamental properties of electrochemical materials depend on the multiple and often complex interactions between electrode surface sites and electrolyte species at the electrochemical interface. Despite Iridium use in electrolyzer systems, much of its surface electrochemistry remains underexplored. This study investigates the surface electrochemistry of Ir(111), Ir(100), and Ir(110) surfaces in acidic media. Using cyclic voltammetry and CO charge displacement experiments, we establish the charge states and adsorbate coverages as a function of the electrode potential, revealing the presence of hydrogen and hydroxyl co-adsorption at low potentials on (111), and almost no coverage of H ad on (110) facet. In situ Shell Isolated Nanoparticle Enhanced Raman Spectroscopy experiments provide direct evidence of the formation of key adsorbate species, such as hydrogen, hydroxyl, and oxygen, but most importantly, their interactions with interfacial water, confirmed by Density Functional Theory calculations. Our findings highlight the role of co-adsorption and interspecies interactions, with microkinetic adsorption voltammetry simulations corroborating the influence of lateral interactions on adsorption dynamics, particularly for Ir(100) where the OHad formation occurs as a sharp adsorption/desorption current. Our results underscores the importance of interfacial water and hydrogen bonding networks in shaping the electrochemical behavior on Ir surfaces, refining our baseline understanding of the Ir surface electrochemistry necessary for the development of advanced Ir-based electrochemical materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Asphaltene-induced spontaneous emulsification: Effects of interfacial co-adsorption and viscoelasticity

Asphaltenes are a class of high molecular weight aromatic compounds found in crude oil. They adsorb onto toluene-water interfaces and induce a spontaneous emulsification phenomenon, whereby stable water-in-oil emulsions form without the need of an external energy input. This work aims to control and understand the factors affecting spontaneous droplet formation in the presence of asphaltene adsorption. This is particularly useful for crude oil refining, where the presence of a stable emulsion hampers the efficiency of downstream processing operations. We explore the effect of the addition of copolymers designed as crude oil flow improvers as a means to control the extent of emulsion formation. We find that the polymers competitively adsorb onto the toluene-water interface and diminish spontaneous emulsification. Additionally, we conduct fluorescence microscopy experiments and measurements of the interfacial energy to determine the mechanism of spontaneous emulsification in asphaltene systems. We conclude that an emulsion forms via the diffusion of molecular water into the oil phase and subsequent binding with asphaltene aggregates, leading to the nucleation of micrometer-sized water droplets. We find that the polymer forms complexes with the dissolved asphaltenes, possibly hampering the ability of diffused water to bind to the asphaltenes and reducing the extent of spontaneous emulsification. Finally, we investigate the role of interfacial shear and dilatational viscoelasticity to better understand which fundamental interfacial properties are important in the emulsification of asphaltene-laden systems. We find that the rate of formation of an interfacial microstructural network is inversely correlated with the extent and rate of spontaneous emulsification.

42 ENGINEERING↗
DOE OSTI2023

Enhanced rare-earth separation with a metal-sensitive lanmodulin dimer

Technologically critical rare-earth elements are notoriously difficult to separate, owing to their subtle differences in ionic radius and coordination number. The natural lanthanide-binding protein lanmodulin (LanM) is a sustainable alternative to conventional solvent-extraction-based separation. Here we characterize a new LanM, from Hansschlegelia quercus (Hans-LanM), with an oligomeric state sensitive to rare-earth ionic radius, the lanthanum(III)-induced dimer being >100-fold tighter than the dysprosium(III)-induced dimer. X-ray crystal structures illustrate how picometre-scale differences in radius between lanthanum(III) and dysprosium(III) are propagated to Hans-LanM’s quaternary structure through a carboxylate shift that rearranges a second-sphere hydrogen-bonding network. Comparison to the prototypal LanM from Methylorubrum extorquens reveals distinct metal coordination strategies, rationalizing Hans-LanM’s greater selectivity within the rare-earth elements. Finally, structure-guided mutagenesis of a key residue at the Hans-LanM dimer interface modulates dimerization in solution and enables single-stage, column-based separation of a neodymium(III)/dysprosium(III) mixture to >98% individual element purities. This work showcases the natural diversity of selective lanthanide recognition motifs, and it reveals rare-earth-sensitive dimerization as a biological principle by which to tune the performance of biomolecule-based separation processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Galaxy platform for accessible, reproducible, and collaborative data analyses: 2024 update

Galaxy (https://galaxyproject.org) is deployed globally, predominantly through free-to-use services, supporting user-driven research that broadens in scope each year. Users are attracted to public Galaxy services by platform stability, tool and reference dataset diversity, training, support and integration, which enables complex, reproducible, shareable data analysis. Applying the principles of user experience design (UXD), has driven improvements in accessibility, tool discoverability through Galaxy Labs/subdomains, and a redesigned Galaxy ToolShed. Galaxy tool capabilities are progressing in two strategic directions: integrating general purpose graphical processing units (GPGPU) access for cutting-edge methods, and licensed tool support. Engagement with global research consortia is being increased by developing more workflows in Galaxy and by resourcing the public Galaxy services to run them. The Galaxy Training Network (GTN) portfolio has grown in both size, and accessibility, through learning paths and direct integration with Galaxy tools that feature in training courses. Code development continues in line with the Galaxy Project roadmap, with improvements to job scheduling and the user interface. Environmental impact assessment is also helping engage users and developers, reminding them of their role in sustainability, by displaying estimated CO 2 emissions generated by each Galaxy job.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1975

IUS/TUG orbital operations and mission support study. Volume 4: Project planning data

Planning data are presented for the development phases of interim upper stage (IUS) and tug systems. Major project planning requirements, major event schedules, milestones, system development and operations process networks, and relevant support research and technology requirements are included. Topics discussed include: IUS flight software; tug flight software; IUS/tug ground control center facilities, personnel, data systems, software, and equipment; IUS mission events; tug mission events; tug/spacecraft rendezvous and docking; tug/orbiter operations interface, and IUS/orbiter operations interface.

Source record↗
NASA NTRS1989

A design framework for teleoperators with kinesthetic feedback

The application of a hybrid two-port model to teleoperators with force and velocity sensing at the master and slave is presented. The interfaces between human operator and master, and between environment and slave, are ports through which the teleoperator is designed to exchange energy between the operator and the environment. By computing or measuring the input-output properties of this two-port network, the hybrid two-port model of an actual or simulated teleoperator system can be obtained. It is shown that the hybrid model (as opposed to other two-port forms) leads to an intuitive representation of ideal teleoperator performace and applies to several teleoperator architectures. Thus measured values of the h matrix or values computed from a simulation can be used to compare performance with th ideal. The frequency-dependent h matrix is computed from a detailed SPICE model of an actual system, and the method is applied to a proposed architecture.

Hannaford, Blake↗
NASA NTRS1990

Jet Propulsion Laboratory/Kennedy Space Center telerobotic inspection and manipulation demonstration

The goal of this effort is to demonstrate telerobotic inspection and mainpulation of space shuttle payloads in the presence of substantial communications time delays between the operator station and the robotic work space. The processing of space shuttle payloads provides a variety of tasks which are typical of both space shuttle ground operations and Space Station in-flight operations, and communications time delays are inevitable in space operations where the operator station will be light-seconds away from the telerobot. With this demonstration we hope to show the efficacy and safety of robotic technology for ground and space operations. Our approach is to develop an experimental telerobotic system with the remote sensing, actuation and reflex portions located at KSC in Florida, while the operator control station will be located at Jet Propulsion Laboratory (JPL) in California. The JPL portion of the system includes a high-level operator interface, intelligent spatial planning and machine vision, while the KSC portion includes the robot arm, end effectors, cameras and proximity sensors, and the necessary control and communications computers and software. The communications between JPL and KSC are over a limited-bandwidth network channel (19200 baud) with unpredictable and unrepeatable time delays. In FY89 we integrated a basic version of the robotic, communications, and computer hardware, and we developed the software to perform an operator-supervised inspection of a PAM-D satellite upper stage rocket motor and its shuttle support cradle. The demonstration, though severely limited by the bulk of the available computer arm, showed the potential of telerobotics for inspection tasks. In the future, we plan to develop additional capabilities which will allow manipulation tasks to be performed, including removal of dust covers and lens caps, insertion of connectors and batteries, and installation of payload objects.

Wilcox, Brian↗
NASA NTRS1997

Parallel supercomputing with commodity components

We have implemented a parallel computer architecture based entirely upon commodity personal computer components. Using 16 Intel Pentium Pro microprocessors and switched fast ethernet as a communication fabric, we have obtained sustained performance on scientific applications in excess of one Gigaflop. During one production astrophysics treecode simulation, we performed 1.2 x 10(sup 15) floating point operations (1.2 Petaflops) over a three week period, with one phase of that simulation running continuously for two weeks without interruption. We report on a variety of disk, memory and network benchmarks. We also present results from the NAS parallel benchmark suite, which indicate that this architecture is competitive with current commercial architectures. In addition, we describe some software written to support efficient message passing, as well as a Linux device driver interface to the Pentium hardware performance monitoring registers.

Performance↗
NASA NTRS2002

Novel High Efficient Organic Photovoltaic Materials: Appendix for Summary of Research

There are many different kinds of conjugated polymers that may be useful in photovoltaic devices. So far, the most popular and successful conjugated polymers used in photovoltaic devices include poly(1,4-)phenylenevinylenes (PPV), C60 and their derivatives. The discovery of electro-luminescence in PPV has stimulated a great deal of interest in developing "plastic" solid-state semiconductor devices. The overall synthetic methodology for the preparation of PPV can be divided into three main categories: (1) side chain derivatization, (2) precursor approach, and (3) in-situ polymerization. In this project, the first method was adopted. As discussed in project proposal and literatures, the overall efficiency of photovoltaic devices containing conjugated polymers is determined by the materials ability to generate excitons from incoming radiation, and then to separate the charges at donor/acceptor interfaces, and then to transport charges to respective electrodes. Given that effective exciton diffusion range are typical less then 30 nm, unique morphological structures are needed. This need led to several research groups to the idea that interpenetrating or bi-continuous networks of donor (electron donating) and acceptor (electron withdrawing) polymers should give better results. One approach involved the use of functionalized PPV. The attachment of electron withdrawing cyano groups to a PPV forms the CN-PPV, making it a strong electron acceptor. Underivatized PPV is a generally considered a hole-transporting material. Using blends of MEH-PPV, a soluble donor PPV derivative, as a hole transporter and CN-PPV as an electron transporter, a quantum efficiencies of up to 6% was achieved.

Sun, Sam↗