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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 325 records · Page 18

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Exploration of Electrochemical Reactions at Organic–Inorganic Halide Perovskite Interfaces via Machine Learning in In Situ Time-of-Flight Secondary Ion Mass Spectrometry

The instability of hybrid organic–inorganic perovskite (HOIP) devices is one of the significant challenges preventing commercialization. Exploring these phenomena is severely limited by the complexity of the intrinsic electrochemistry of HOIPs, the presence of multiple volatile and mobile ionic species, and the possible role of environmentally induced reactions at surfaces and triple-phase junctions. Here, in situ studies of the electrochemistry of methylammonium lead bromide perovskite with the Au electrode interface are reported via light- and voltage-dependent time-of-flight secondary ion mass spectrometry (ToF-SIMS) imaging of lateral perovskite heterostructures. While ToF-SIMS allows for the visualization of the chemical composition along the surface and its evolution with light and electrical bias, the interpretation of the multidimensional data obtained is often limited due to strong correlations between chemical signatures and the need to track multiple peaks at once. Here, a machine learning workflow combining the Hough transform and non-negative matrix factorization and no-negative tensor decomposition is developed to avoid this limitation and extract salient features of associated chemical changes and to separate the light- and voltage-dependent dynamics. Finally, combining these in situ characterizations and the machine learning workflow provides comprehensive information on the chemical nature of moving species, ion accumulation, and interfacial electrochemical reactions in HOIP devices.

36 MATERIALS SCIENCE↗

DOE OSTI2019

High-speed X-ray imaging of the Leidenfrost collapse

Abstract The Leidenfrost layer is characterized by an insulating vapor film between a heated surface and an ambient liquid. The collapse of this film has been canonically theorized to occur from an interfacial instability between the liquid and vapor phases. The interfacial instability alone, however, is insufficient to explain the known influence of the surface on the film collapse process. In this work, we provide visual evidence for two key mechanisms governing the film collapse: the interfacial instability, and the nucleation of vapor upon multiple non-terminal liquid-solid contacts. These results were obtained by implementing high-speed X-ray imaging of the film collapse on a heated sphere submerged in liquid-water. The X-ray images were synchronized with a second high-speed visible light camera and two thermocouples to provide insight into the film formation and film collapse processes. Lastly, the dynamic film thickness was quantified by analysis of the X-ray images. This helped assess the influence of surface roughness on the disruption of the film. The results of this work encourage further investigation into non-linear stability theory to consolidate the role of the surface on the liquid-vapor interface during the film collapse process.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Pseudomonas aeruginosa exoenzyme Y directly bundles actin filaments

Abstract not provided

Manci, Jordon M.↗

NASA NTRS1987

The crustal dynamics intelligent user interface anthology

The National Space Science Data Center (NSSDC) has initiated an Intelligent Data Management (IDM) research effort which has, as one of its components, the development of an Intelligent User Interface (IUI). The intent of the IUI is to develop a friendly and intelligent user interface service based on expert systems and natural language processing technologies. The purpose of such a service is to support the large number of potential scientific and engineering users that have need of space and land-related research and technical data, but have little or no experience in query languages or understanding of the information content or architecture of the databases of interest. This document presents the design concepts, development approach and evaluation of the performance of a prototype IUI system for the Crustal Dynamics Project Database, which was developed using a microcomputer-based expert system tool (M. 1), the natural language query processor THEMIS, and the graphics software system GSS. The IUI design is based on a multiple view representation of a database from both the user and database perspective, with intelligent processes to translate between the views.

Short, Nicholas M., Jr.↗

NASA NTRS2008

Virtual Satellite

Virtual Satellite (VirtualSat) is a computer program that creates an environment that facilitates the development, verification, and validation of flight software for a single spacecraft or for multiple spacecraft flying in formation. In this environment, enhanced functionality and autonomy of navigation, guidance, and control systems of a spacecraft are provided by a virtual satellite that is, a computational model that simulates the dynamic behavior of the spacecraft. Within this environment, it is possible to execute any associated software, the development of which could benefit from knowledge of, and possible interaction (typically, exchange of data) with, the virtual satellite. Examples of associated software include programs for simulating spacecraft power and thermal- management systems. This environment is independent of the flight hardware that will eventually host the flight software, making it possible to develop the software simultaneously with, or even before, the hardware is delivered. Optionally, by use of interfaces included in VirtualSat, hardware can be used instead of simulated. The flight software, coded in the C or C++ programming language, is compilable and loadable into VirtualSat without any special modifications. Thus, VirtualSat can serve as a relatively inexpensive software test-bed for development test, integration, and post-launch maintenance of spacecraft flight software.

Hammrs, Stephan R.↗

NASA NTRS2015

Lattice Boltzmann Method for Spacecraft Propellant Slosh Simulation

A scalable computational approach to the simulation of propellant tank sloshing dynamics in microgravity is presented. In this work, we use the lattice Boltzmann equation (LBE) to approximate the behavior of two-phase, single-component isothermal flows at very low Bond numbers. Through the use of a non-ideal gas equation of state and a modified multiple relaxation time (MRT) collision operator, the proposed method can simulate thermodynamically consistent phase transitions at temperatures and density ratios consistent with typical spacecraft cryogenic propellants, for example, liquid oxygen. Determination of the tank forces and moments is based upon a novel approach that relies on the global momentum conservation of the closed fluid domain, and a parametric wall wetting model allows tuning of the free surface contact angle. Development of the interface is implicit and no interface tracking approach is required. A numerical example illustrates the method's application to prediction of bulk fluid behavior during a spacecraft ullage settling maneuver.

Orr, Jeb S.↗

DOE OSTI2014

A dynamic Monte Carlo study of anomalous current voltage behaviour in organic solar cells

We present a dynamic Monte Carlo (DMC) study of s-shaped current-voltage (I-V) behaviour in organic solar cells. This anomalous behaviour causes a substantial decrease in fill factor and thus power conversion efficiency. We show that this s-shaped behaviour is induced by charge traps that are located at the electrode interface rather than in the bulk of the active layer, and that the anomaly becomes more pronounced with increasing trap depth or density. Furthermore, the s-shape anomaly is correlated with interface recombination, but not bulk recombination, thus highlighting the importance of controlling the electrode interface. While thermal annealing is known to remove the s-shape anomaly, the reason has been not clear, since these treatments induce multiple simultaneous changes to the organic solar cell structure. The DMC modelling indicates that it is the removal of aluminium clusters at the electrode, which act as charge traps, that removes the anomalous I-V behaviour. Finally, this work shows that the s-shape becomes less pronounced with increasing electron-hole recombination rate; suggesting that efficient organic photovoltaic material systems are more susceptible to these electrode interface effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Lpp positions peptidoglycan at the AcrA-TolC interface in the AcrAB-TolC multidrug efflux pump

The multidrug efflux pumps of Gram-negative bacteria are a class of complexes that span the periplasm, coupling both the inner and outer membranes to expel toxic molecules. The best-characterized example of these tripartite pumps is the AcrAB-TolC complex of Escherichia coli. However, how the complex interacts with the peptidoglycan (PG) cell wall, which is anchored to the outer membrane (OM) by Braun’s lipoprotein (Lpp), is still largely unknown. In this work, we present molecular dynamics simulations of a complete, atomistic model of the AcrAB-TolC complex with the inner membrane, OM, and PG layers all present. We find that the PG localizes to the junction of AcrA and TolC, in agreement with recent cryo-tomography data. Free-energy calculations reveal that the positioning of PG is determined by the length and conformation of multiple Lpp copies anchoring it to the OM. The distance between the PG and OM measured in cryo-electron microscopy images of wild-type E. coli also agrees with the simulation-derived spacing. Finally, sequence analysis of AcrA suggests a conserved role for interactions with PG in the assembly and stabilization of efflux pumps, one that may extend to other trans-envelope complexes as well.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2013

Annual Report: Carbon Capture Simulation Initiative (CCSI) (30 September 2013)

The Carbon Capture Simulation Initiative (CCSI) is a partnership among national laboratories, industry and academic institutions that is developing and deploying state-of-the-art computational modeling and simulation tools to accelerate the commercialization of carbon capture technologies from discovery to development, demonstration, and ultimately the widespread deployment to hundreds of power plants. The CCSI Toolset will provide end users in industry with a comprehensive, integrated suite of scientifically validated models, with uncertainty quantification (UQ), optimization, risk analysis and decision making capabilities. The CCSI Toolset incorporates commercial and open-source software currently in use by industry and is also developing new software tools as necessary to fill technology gaps identified during execution of the project. Ultimately, the CCSI Toolset will (1) enable promising concepts to be more quickly identified through rapid computational screening of devices and processes; (2) reduce the time to design and troubleshoot new devices and processes; (3) quantify the technical risk in taking technology from laboratory-scale to commercial-scale; and (4) stabilize deployment costs more quickly by replacing some of the physical operational tests with virtual power plant simulations. CCSI is led by the National Energy Technology Laboratory (NETL) and leverages the Department of Energy (DOE) national laboratories’ core strengths in modeling and simulation, bringing together the best capabilities at NETL, Los Alamos National Laboratory (LANL), Lawrence Berkeley National Laboratory (LBNL), Lawrence Livermore National Laboratory (LLNL), and Pacific Northwest National Laboratory (PNNL). The CCSI’s industrial partners provide representation from the power generation industry, equipment manufacturers, technology providers and engineering and construction firms. The CCSI’s academic participants (Carnegie Mellon University, Princeton University, West Virginia University, Boston University and the University of Texas at Austin) bring unparalleled expertise in multiphase flow reactors, combustion, process synthesis and optimization, planning and scheduling, and process control techniques for energy processes. During Fiscal Year (FY) 13, CCSI announced the initial release of its first set of computational tools and models during the October 2012 meeting of its Industry Advisory Board. This initial release led to five companies licensing the CCSI Toolset under a Test and Evaluation Agreement this year. By the end of FY13, the CCSI Technical Team had completed development of an updated suite of computational tools and models. The list below summarizes the new and enhanced toolset components that were released following comprehensive testing during October 2013. 1. FOQUS. Framework for Optimization and Quantification of Uncertainty and Sensitivity. Package includes: FOQUS Graphic User Interface (GUI), simulation-based optimization engine, Turbine Client, and heat integration capabilities. There is also an updated simulation interface and new configuration GUI for connecting Aspen Plus or Aspen Custom Modeler (ACM) simulations to FOQUS and the Turbine Science Gateway. 2. A new MFIX-based Computational Fluid Dynamics (CFD) model to predict particle attrition. 3. A new dynamic reduced model (RM) builder, which generates computationally efficient RMs of the behavior of a dynamic system. 4. A completely re-written version of the algebraic surrogate model builder for optimization (ALAMO). The new version is several orders of magnitude faster than the initial release and eliminates the MATLAB dependency. 5. A new suite of high resolution filtered models for the hydrodynamics associated with horizontal cylindrical objects in a flow path. 6. The new Turbine Science Gateway (Cluster), which supports FOQUS for running multiple simulations for optimization or UQ using a local computer or cluster. 7. A new statistical tool (BSS-ANOVA-UQ) for calibration and validation of CFD models. 8. A new basic data submodel in Aspen Plus format for a representative high viscosity capture solvent, 2-MPZ system. 9. An updated RM tool for CFD (REVEAL) that can create a RM from MFIX. A new lightweight, stand-alone version will be available in late 2013. 10. An updated RM integration tool to convert the RM from REVEAL into a CAPE-OPEN or ACM model for use in a process simulator. 11. An updated suite of unified steady-state and dynamic process models for solid sorbent carbon capture included bubbling fluidized bed and moving bed reactors. 12. An updated and unified set of compressor models including steady-state design point model and dynamic model with surge detection. 13. A new framework for the synthesis and optimization of coal oxycombustion power plants using advanced optimization algorithms. This release focuses on modeling and optimization of a cryogenic air separation unit (ASU). 14. A new technical risk model in spreadsheet format. 15. An updated version of the sorbent kinetic/equilibrium model for parameter estimation for the 1st generation sorbent model. 16. An updated process synthesis superstructure model to determine optimal process configurations utilizing surrogate models from ALAMO for adsorption and regeneration in a solid sorbent process. 17. Validation models for NETL Carbon Capture Unit utilizing sorbent AX. Additional validation models will be available for sorbent 32D in 2014. 18. An updated hollow fiber membrane model and system example for carbon capture. 19. An updated reference power plant model in Thermoflex that includes additional steam extraction and reinjection points to enable heat integration module. 20. An updated financial risk model in spreadsheet format.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2023

Kinetic Growth of Multicomponent Microcompartment Shells

An important goal of systems and synthetic biology is to produce high value chemical species in large quantities. Microcompartments, which are protein nanoshells encapsulating catalytic enzyme cargo, could potentially function as tunable nanobioreactors inside and outside cells to generate these high value species. Modifying the morphology of microcompartments through genetic engineering of shell proteins is one viable strategy to tune cofactor and metabolite access to encapsulated enzymes. However, this is a difficult task without understanding how changing interactions between the many different types of shell proteins and enzymes affect microcompartment assembly and shape. Here, we use multiscale molecular dynamics and experimental data to describe assembly pathways available to microcompartments composed of multiple types of shell proteins with varied interactions. As the average interaction between the enzyme cargo and the multiple types of shell proteins is weakened, the shell assembly pathway transitions from (i) nucleating on the enzyme cargo to (ii) nucleating in the bulk and then binding the cargo as it grows to (iii) an empty shell. Atomistic simulations and experiments using the 1,2-propanediol utilization microcompartment system demonstrate that shell protein interactions are highly varied and consistent with our multicomponent, coarse-grained model. Furthermore, our results suggest that intrinsic bending angles control the size of these microcompartments. Altogether, our simulations and experiments provide guidance to control microcomparmtent size and assembly by modulating the interactions between shell proteins.

defects↗

DOE OSTI2020

Nonequilibrium Thermodynamics of Colloidal Gold Nanocrystals Monitored by Ultrafast Electron Diffraction and Optical Scattering Microscopy

Metal nanocrystals exhibit important optoelectronic and photocatalytic functionalities in response to light. These dynamic energy conversion processes have been commonly studied by transient optical probes to date, but an understanding of the atomistic response following photoexcitation has remained elusive. In this paper, we use femtosecond resolution electron diffraction to investigate transient lattice responses in optically excited colloidal gold nanocrystals, revealing the effects of nanocrystal size and surface ligands on the electron–phonon coupling and thermal relaxation dynamics. First, we uncover a strong size effect on the electron–phonon coupling, which arises from reduced dielectric screening at the nanocrystal surfaces and prevails independent of the optical excitation mechanism (i.e., inter- and intraband). Second, we find that surface ligands act as a tuning parameter for hot carrier cooling. Particularly, gold nanocrystals with thiol-based ligands show significantly slower carrier cooling as compared to amine-based ligands under intraband optical excitation due to electronic coupling at the nanocrystal/ligand interfaces. Finally, we spatiotemporally resolve thermal transport and heat dissipation in photoexcited nanocrystal films by combining electron diffraction with stroboscopic elastic scattering microscopy. Taken together, we resolve the distinct thermal relaxation time scales ranging from 1 ps to 100 ns associated with the multiple interfaces through which heat flows at the nanoscale. Our findings provide insights into optimization of gold nanocrystals and their thin films for photocatalysis and thermoelectric applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Experimental impacts into Teflon targets and LDEF thermal blankets

The Long Duration Exposure Facility (LDEF) exposed approximately 20 sq m of identical thermal protective blankets, predominantly on the Ultra-Heavy Cosmic Ray Experiment (UHCRE). Approximately 700 penetration holes greater than 300 micron in diameter were individually documented, while thousands of smaller penetrations and craters occurred in these blankets. As a result of their 5.7 year exposure and because they pointed into a variety of different directions relative to the orbital motion of the nonspinning LDEF platform, these blankets can reveal important dynamic aspects of the hypervelocity particle environment in near-earth orbit. The blankets were composed of an outer teflon layer (approximately 125 micron thick), followed by a vapor-deposited rear mirror of silver (less than 1000 A thick) that was backed with an organic binder and a thermal protective paint (approximately 50 to 75 micron thick), resulting in a cumulative thickness (T) of approximately 175 to 200 microns for the entire blanket. Many penetrations resulted in highly variable delaminations of the teflon/metal or metal/organic binder interfaces that manifest themselves as 'dark' halos or rings, because of subsequent oxidation of the exposed silver mirror. The variety of these dark albedo features is bewildering, ranging from totally absent, to broad halos, to sharp single or multiple rings. Over the past year experiments were conducted over a wide range of velocities (i.e., 1 to 7 km/s) to address velocity dependent aspects of cratering and penetrations of teflon targets. In addition, experiments were performed with real LDEF thermal blankets to duplicate the LDEF delaminations and to investigate a possible relationship of initial impact conditions on the wide variety of dark halo and ring features.

Hoerz, F.↗

NASA NTRS2018

NASA Low Power Stirling Convertor for Small Landers, Probes, and Rovers Operating in Darkness

A variety of mission concepts have been studied by NASA and the U. S. Department of Energy that would utilize low power Radioisotope Power Systems (RPS) for probes, landers rovers, and repeaters. These missions would contain science instruments distributed across planetary surfaces or near objects of interest where solar flux is insufficient for using solar cells. Landers could be used to provide data like radiation, temperature, pressure, seismic activity, and other surface measurements for planetary science and to inform future mission planners. The studies proposed using fractional versions of the General Purpose Heat Source (GPHS) or multiple Light Weight Radioisotope Heater Units (LWRHU) to heat power conversion technologies for science instruments and communication. Dynamic power systems are capable of higher conversion efficiencies, which could enable equal power using less fuel or more power using equal fuel, when compared to less efficient static power conversion technologies. Providing spacecraft with more power would decrease duty cycling of basic functions and, therefore, increase the quality and abundance of science data. Low power Stirling convertors are being developed at NASA Glenn Research Center (GRC) to provide future micro spacecraft with electrical power by converting heat from one or more LWRHUs. An initial design converts multiple watts of heat to one watt of electrical power output using a Stirling convertor. Development of the concept includes maturation of convertor and controller designs, performance evaluation of an evacuated metal foil insulation, and development of system interfaces. Demonstration of the convertor is planned and represents a new class of RPS with power levels an order of magnitude lower than previous practical designs.

Wilson, Scott D.↗

NASA NTRS2018

NASA Low-Power Stirling Convertor for Small Landers, Probes, and Rovers Operating in Darkness

A variety of mission concepts have been studied by NASA and the U. S. Department of Energy that would utilize low power Radioisotope Power Systems (RPS) for landers, probes, and rovers. These missions would contain science measuring instruments distributed across planetary surfaces or near objects of interest where solar flux is insufficient for using solar cells. Landers could be used to provide data like wind, temperature, pressure, seismic activity, and other planetary measurements to mission planners or future explorers. The studies proposed using fractional versions of the General Purpose Heat Source (GPHS) or multiple Light Weight Radioisotope Heater Units (LWRHU) to heat power conversion technologies for science instruments and communication. Dynamic power systems are capable of higher conversion efficiencies, which could enable equal power using less fuel or more power using equal fuel, when compared to less efficient static power conversion technologies. Providing spacecraft with more power would decrease duty cycling of basic functions and, therefore, increase the quality and abundance of science data. Low power Stirling convertors are being developed at NASA Glenn Research Center (GRC) to provide future micro spacecraft with electrical power by converting heat from one or more LWRHUs. An initial design converts multiple Watts of heat to one Watt of electrical power output using a Stirling convertor. Development of the concept includes maturation of convertor and controller designs, performance evaluation of an evacuated metal foil insulation, and development of system interfaces.

Wilson, Scott D.↗

NASA NTRS2018

NASA Low Power Stirling Convertor for Small Landers, Probes, and Rovers Operating in Darkness

Wilson, Scott↗

NASA NTRS2007

Collaborative Resource Allocation

Collaborative Resource Allocation Networking Environment (CRANE) Version 0.5 is a prototype created to prove the newest concept of using a distributed environment to schedule Deep Space Network (DSN) antenna times in a collaborative fashion. This program is for all space-flight and terrestrial science project users and DSN schedulers to perform scheduling activities and conflict resolution, both synchronously and asynchronously. Project schedulers can, for the first time, participate directly in scheduling their tracking times into the official DSN schedule, and negotiate directly with other projects in an integrated scheduling system. A master schedule covers long-range, mid-range, near-real-time, and real-time scheduling time frames all in one, rather than the current method of separate functions that are supported by different processes and tools. CRANE also provides private workspaces (both dynamic and static), data sharing, scenario management, user control, rapid messaging (based on Java Message Service), data/time synchronization, workflow management, notification (including emails), conflict checking, and a linkage to a schedule generation engine. The data structure with corresponding database design combines object trees with multiple associated mortal instances and relational database to provide unprecedented traceability and simplify the existing DSN XML schedule representation. These technologies are used to provide traceability, schedule negotiation, conflict resolution, and load forecasting from real-time operations to long-range loading analysis up to 20 years in the future. CRANE includes a database, a stored procedure layer, an agent-based middle tier, a Web service wrapper, a Windows Integrated Analysis Environment (IAE), a Java application, and a Web page interface.

Wang, Yeou-Fang↗

NASA NTRSDate not supplied

Improving Access to the GEOS Composition Forecast Model with API Development and Ingestion into Google Earth Engine

The GEOS Composition Forecast (GEOS-CF) model produces forecast and historical estimates of atmospheric composition and meteorology fields, which provide useful insight into air quality issues and events. In a year for which Canadian wildfires created adverse air quality conditions in the eastern United States, access to model fields such as PM2.5 are in high demand. The GEOS-CF team at the NASA Global Modeling and Assimilation Office (GMAO) first developed in-house solutions to improve data access via the CF API, and recently partnered with Google to ingest a collated set of model diagnostics into the Google Earth Engine (GEE) data repository. GEOS-CF model output is also being ingested into AWS storage. Creating these various open access points to GEOS-CF model diagnostics provides the public with an opportunity to easily interact with air quality information. Users are able to use a temporally consistent global grid of air quality fields in machine learning applications, mapping tools, and data informatics. Hosting GEOS-CF forecasts and the historical timeseries of these chemistry and meteorology fields in GEE allows users to create dynamic JavaScript-based air quality applications in the GEE code editor. GEOS-CF users can also access the model output via the GEE Python application programming interface (API), making it easy to perform various analyses with Python. This presentation will show two examples of accessing the GEOS-CF model through GEE. The first is an example application made in the GEE code editor which allows users to view time series plots and downscaled maps of surface level NO2. The second example exhibits using the GEE Python API to create a machine learning model to temporally gap-fill between air quality observations. These examples are an introduction to the many possible benefits of having open access to the GEOS-CF model through multiple platforms.

Callum Wayman↗

DOE OSTI2023

Virtual Engineering of Low-Temperature Conversion

In this work, we present the development of an overarching software framework and supporting multiphysics models to simulate the end-to-end process of biomass conversion. This virtual engineering (VE) software is designed with the goal of accelerating research and development and reducing risk for market-relevant biomass conversion processes. We currently support multiple models, computing paradigms, and fidelities representing the steps of feedstock pretreatment, enzymatic hydrolysis, and bioconversion. Although this VE approach was developed to support a biomass workflow, we have designed each component in a way that allows us to easily support new domains, unit models, and feedstocks. We begin by presenting the user-facing aspects of the VE software and highlight how simulated elements are defined and linked by VE functions. We then present an overview of the high-fidelity computational fluid dynamics (CFD) models developed to support our target domain before segueing into our efforts to develop accurate and fast surrogate models, capturing the salient outcomes from the CFD simulations in a significantly less computationally demanding manner. We then present how VE calculations interface with a commercial techno-economic analysis software, Aspen Plus. We conclude by presenting VE case studies that leverage these methods and discuss how our methods can be extended to support a wide variety of accelerated biofuel commercialization pathways in the future.

biofuel↗