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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Extending the LWS Data Environment: Distributed Data Processing and Analysis

The final stages of this work saw changes to the original framework, as well as the completion and integration of several data processing services. Initially, it was thought that a peer-to-peer architecture was necessary to make this work possible. The peer-to-peer architecture provided many benefits including the dynamic discovery of new services that would be continually added. A prototype example was built and while it showed promise, a major disadvantage was seen in that it was not easily integrated into the existing data environment. While the peer-to-peer system worked well for finding and accessing distributed data processing services, it was found that its use was limited by the difficulty in calling it from existing tools and services. After collaborations with members of the data community, it was determined that our data processing system was of high value and that a new interface should be pursued in order for the community to take full advantage of it. As such; the framework was modified from a peer-to-peer architecture to a more traditional web service approach. Following this change multiple data processing services were added. These services include such things as coordinate transformations and sub setting of data. Observatory (VHO), assisted with integrating the new architecture into the VHO. This allows anyone using the VHO to search for data, to then pass that data through our processing services prior to downloading it. As a second attempt at demonstrating the new system, a collaboration was established with the Collaborative Sun Earth Connector (CoSEC) group at Lockheed Martin. This group is working on a graphical user interface to the Virtual Observatories and data processing software. The intent is to provide a high-level easy-to-use graphical interface that will allow access to the existing Virtual Observatories and data processing services from one convenient application. Working with the CoSEC group we provided access to our data processing tools from within their software. This now allows the CoSEC community to take advantage of our services and also demonstrates another means of accessing our system.

Narock, Thomas↗
NASA NTRSDate not supplied

Custom Integration of Multiple Medical Functionalities

INTRODUCTION: Previous spaceflight experience and results from probabilistic risk assessment of spaceflight medical risk have highlighted the need for vital sign measurements, medical scopes, and clinical imaging tools for managing medical conditions during spaceflight. The Human Research Program’s Exploration Medical Capability (ExMC) Element and the Mars Campaign Office’s Exploration Medical Integrated Product Team (XMIPT) have performed ground-based evaluations of two Commercial-off-the-Shelf (COTS) Multi-functional Integrated Medical (MIM) devices, which integrate various medical capabilities together in one device. The key findings from these evaluations are presented in a complementary presentation, leaving this presentation to focus on forward recommendations for customized integration of multiple medical functionalities. KEY COMPONENTS: The key features of a custom integration of multiple medical functionalities includes devices and capabilities that optimally reduce medical risk. The COTS MIM devices incorporated functionality for best supporting Earth-based, emergency, pre-hospital care. Our custom integration will use probabilistic risk assessment tools, such as the Medical Extensible Dynamic Probabilistic Risk Assessment Tool (MEDPRAT), to determine the optimal functionality to include based on medical risk minimization. An additional feature of custom integration includes the ability to adapt to different requirements within different vehicles and/or missions. The COTS MIM devices store data in patient specific records, however, the format of the records is not modifiable, and data are not easily transferred from the MIM device to a central data architecture outside of the manufacturer’s established system. Our concept for custom integration will use devices that have an open application programming interface, which can easily connect to independent data architectures and third-party visualization software. The ultrasound capabilities included within the COTS MIM devices did not satisfy many of the Artemis Research and Operations Working Group’s ultrasound functional needs, and therefore, incorporation of higher quality ultrasound capabilities within a customized integration will be beneficial. The COTS MIM devices included minimal procedural guidance and clinical decision support tools. Supplemental tools of this type would need to be supplied along with the COTS MIM devices if they were to be used operationally, so another advantage of customization is the ability to integrate these support tools along with the medical functionality, for a more streamlined user experience. CONCLUSION: Investigation of a customized integration of medical functionality provides a method for further understanding the needs of a long-term exploration spaceflight medical system. The crew members of these exploration missions will need to operate more and more independently from Earth-based ground support. Therefore, having an optimized, streamlined medical system, which contains the functionality and supporting information needed, while remaining within mission and vehicle constraints, will help to maintain crew health and performance, which is necessary for achieving high levels of mission success.

B E Lewandowski↗
NASA NTRS2011

Link Analysis in the Mission Planning Lab

The legacy communications link analysis software currently used at Wallops Flight Facility involves processes that are different for command destruct, radar, and telemetry. There is a clear advantage to developing an easy-to-use tool that combines all the processes in one application. Link Analysis in the Mission Planning Lab (MPL) uses custom software and algorithms integrated with Analytical Graphics Inc. Satellite Toolkit (AGI STK). The MPL link analysis tool uses pre/post-mission data to conduct a dynamic link analysis between ground assets and the launch vehicle. Just as the legacy methods do, the MPL link analysis tool calculates signal strength and signal- to-noise according to the accepted processes for command destruct, radar, and telemetry assets. Graphs and other custom data are generated rapidly in formats for reports and presentations. STK is used for analysis as well as to depict plume angles and antenna gain patterns in 3D. The MPL has developed two interfaces with the STK software (see figure). The first interface is an HTML utility, which was developed in Visual Basic to enhance analysis for plume modeling and to offer a more user friendly, flexible tool. A graphical user interface (GUI) written in MATLAB (see figure upper right-hand corner) is also used to quickly depict link budget information for multiple ground assets. This new method yields a dramatic decrease in the time it takes to provide launch managers with the required link budgets to make critical pre-mission decisions. The software code used for these two custom utilities is a product of NASA's MPL.

McCarthy, Jessica A.↗
DOE OSTI2026

Adsorption of hydroxamic acid ligands for improved extraction of rare earth elements from monazite ores

Efficient separation of rare earth element (REE) ores via froth flotation requires the development of novel ligands with enhanced adsorption capacity and selectivity. To realize these advances, understanding the mechanisms underlying interactions between the ligand and mineral surfaces is essential. This study systematically evaluates the adsorption behavior of alkyl- and aromatic alkyl-substituted hydroxamic acid ligands on monazite surfaces using complementary spectroscopic techniques, including UV–visible (UV–vis) spectroscopy, Raman spectroscopy, infrared spectroscopy, and vibrational sum frequency generation (SFG) spectroscopy, together with the ab initio molecular dynamics (AIMD) simulations. Among the studied ligands, octanohydroxamic acid (OHA) and 4-ethoxy-N,2-dihydroxybenzamide (EDHBA) exhibit high adsorption capacity under basic pH (8–10) by forming multilayers on the surface. OHA has a higher equilibrium adsorption capacity compared to EDHBA, but it forms a less stable multilayer susceptible to disruption in the presence of interfering ions. AIMD results show that OHA adopts a single stable chelating geometry, while EDHBA exhibits multiple binding modes involving distinct interactions with La surface atoms and phosphate-bound oxygens, resulting in more complex adsorption kinetics. The variations in surface binding and intermolecular interactions observed between alkyl and aromatic molecules influence the differences in adsorption kinetics, equilibrium adsorption capacities on the mineral surface, and their flotation performance. This work provides valuable insight into the adsorption mechanism of ligands at mineral interfaces, which is crucial for guiding the design of new ligands with enhanced separation performance.

Zhou, Muchu [ORNL] (ORCID:0000000182650215)↗
DOE OSTI2022

Smoothed particle hydrodynamics modeling and analysis of oxide reduction process for uranium oxides

A common kinetic feature for oxide reduction chemical/electrochemical processes is oxygen transport via a porous metallic layer, which has been considered as a rate-determining step for reducing uranium oxides to metallic uranium. Accounting this kinetic behavior must involve the resolution of the moving reactive interface between shrinking oxide and expanding metal phases. This study presents a numerical model using smoothed particles hydrodynamics (SPH) to effectively deal with the evolution of the shrinking core reaction interface and oxygen transport via mass transfer of lithium oxide (Li 2 O) species in multiple mass transfer domains. We successfully validated the proposed model against a theoretical derivation for the oxide reduction process handling a shrinking oxide core with molten salt and metal ash medium on a simple planar geometry. Armed with successful validation results, the model examined a realistic reactant geometry to extend the arguments beyond the one-dimensional analyses, allowing the proposed model to apply to general application scenarios with multi-dimensional geometry. Here, this study demonstrated that the proposed model could simulate and evaluate an arbitrary reaction basket design without iterative experimental trials, which is prohibitive for a scaled high-temperature molten salt study in an inert environment. The construct potentially provides not only deep insights on multiphysics behaviors governing the process dynamics but also a robust framework for evaluating and screening candidate basket designs in the most cost-effective manner.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRSDate not supplied

RadLab: A Comprehensive Database and Graphical and Programming Interfaces for Space Radiation Data

RadLab, a component of the NASA Open Science Data Repository (OSDR), is a database of radiation measurements from multiple instruments and spacecraft that provides visual and programmatic interfaces for interrogation and retrieval of these data. The attributes of data available through RadLab include spacecraft, types of radiation sensing instruments, locations within the spacecraft (e.g. ISS modules), associated celestial bodies, trajectories, and spacecraft coordinates; the primary type of data is the absorbed dose rate, as well as flux and dose equivalent rate where available. The application programming interface (API) implements a request syntax for retrieval of timestamped data filtered by various combinations of such attributes; the graphical user interface (GUI) extends this functionality with visualizations (time series plots, comparison plots, geospatial visualizations) which provide easy means to assess data availability, iteratively refine search parameters, interactively inspect the data, and export target data subsets. Datasets are continuously being added to the RadLab database as part of the rolling release process. Investigators from multiple countries, including the US, Canada, Germany, Bulgaria, Hungary, Italy, Japan, Russia and the Czech Republic, have committed to provide data from their instruments in and beyond low Earth orbit. The current release contains datasets provided by US and international collaborators and includes readings from multiple modules of the ISS, the BioSentinel CubeSat, Chang’e 4, the Lunar Reconnaissance Orbiter, the ExoMars Orbiter, and the Curiosity rover. Datasets are associated with respective RadLab knowledgebase articles which include instrument descriptions and provide bibliographical references. RadLab aims to provide a comprehensive, dynamic compendium of space radiation data, enabling the scientific community to perform analyses of data from multiple detectors and to determine the radiation environment of research missions and experiments. Some of its applications include inference of absorbed radiation dose for NASA GeneLab payloads, and training predictive models as part of the 2024 FDL-X challenge. The platform is actively expanding and seeking additional data, with plans to also cover past (e.g. Shuttle, Mir) and future (e.g. Artemis) missions. The RadLab Working Group has been created to aid in this process as well as to foster collaborations among data contributors and users, to develop standards for data harmonization, and to guide the development of the platform, with the goal to establish the use of RadLab in space radiation research and to advance our understanding of the radiation environment in outer space.

Kirill Grigorev↗
NASA NTRSDate not supplied

RadLab: A Comprehensive Database and Graphical and Programming Interfaces for Space Radiation Data

RadLab, a component of the NASA Open Science Data Repository (OSDR), is a database of radiation measurements from multiple instruments and spacecraft that provides visual and programmatic interfaces for interrogation and retrieval of these data. The attributes of data available through RadLab include spacecraft, types of radiation sensing instruments, locations within the spacecraft (e.g. ISS modules), associated celestial bodies, trajectories, and spacecraft coordinates; the primary type of data is the absorbed dose rate, as well as flux and dose equivalent rate where available. The application programming interface (API) implements a request syntax for retrieval of timestamped data filtered by various combinations of such attributes; the graphical user interface (GUI) extends this functionality with visualizations (time series plots, comparison plots, geospatial visualizations) which provide easy means to assess data availability, iteratively refine search parameters, interactively inspect the data, and export target data subsets. Datasets are continuously being added to the RadLab database as part of the rolling release process. Investigators from multiple countries, including the US, Canada, Germany, Bulgaria, Hungary, Italy, Japan, Russia and the Czech Republic, have committed to provide data from their instruments in and beyond low Earth orbit. The current release contains datasets provided by US and international collaborators and includes readings from multiple modules of the ISS, the BioSentinel CubeSat, Chang’e 4, the Lunar Reconnaissance Orbiter, the ExoMars Orbiter, and the Curiosity rover. Datasets are associated with respective RadLab knowledgebase articles which include instrument descriptions and provide bibliographical references. RadLab aims to provide a comprehensive, dynamic compendium of space radiation data, enabling the scientific community to perform analyses of data from multiple detectors and to determine the radiation environment of research missions and experiments. Some of its applications include inference of absorbed radiation dose for NASA GeneLab payloads, and training predictive models as part of the 2024 FDL-X challenge. The platform is actively expanding and seeking additional data, with plans to also cover past (e.g. Shuttle, Mir) and future (e.g. Artemis) missions. The RadLab Working Group has been created to aid in this process as well as to foster collaborations among data contributors and users, to develop standards for data harmonization, and to guide the development of the platform, with the goal to establish the use of RadLab in space radiation research and to advance our understanding of the radiation environment in outer space.

Kirill Grigorev↗
DOE OSTI2016

Exploration of the Detailed Conditions for Reductive Stability of Mg(TFSI) 2 in Diglyme: Implications for Multivalent Electrolytes

In this paper, we reveal the general mechanisms of partial reduction of multivalent complex cations in conditions specific for the bulk solvent and in the vicinity of the electrified metal electrode surface and disclose the factors affecting the reductive stability of electrolytes for multivalent electrochemistry. Using a combination of ab initio techniques, we clarify the relation between the reductive stability of contact-ion pairs comprising a multivalent cation and a complex anion, their solvation structures, solvent dynamics, and the electrode overpotential. We found that for ion pairs with multiple configurations of the complex anion and the Mg cation whose available orbitals are partially delocalized over the molecular complex and have antibonding character, the primary factor of the reductive stability is the shape factor of the solvation sphere of the metal cation center and the degree of the convexity of a polyhedron formed by the metal cation and its coordinating atoms. We focused specifically on the details of Mg (II) bis(trifluoromethanesulfonyl)imide in diethylene glycol dimethyl ether (Mg(TFSI) 2 )/diglyme) and its singly charged ion pair, MgTFSI + . In particular, we found that both stable (MgTFSI) + and (MgTFSI) 0 ion pairs have the same TFSI configuration but drastically different solvation structures in the bulk solution. This implies that the MgTFSI/dyglyme reductive stability is ultimately determined by the relative time scale of the solvent dynamics and electron transfer at the Mg–anode interface. In the vicinity of the anode surface, steric factors and hindered solvent dynamics may increase the reductive stability of (MgTFSI) + ion pairs at lower overpotential by reducing the metal cation coordination, in stark contrast to the reduction at high overpotential accompanied by TFSI decomposition. By examining other solute/solvent combinations, we conclude that the electrolytes with highly coordinated Mg cation centers are more prone to reductive instability due to the chemical decomposition of the anion or solvent molecules. Finally, the obtained findings disclose critical factors for stable electrolyte design and show the role of interfacial phenomena in reduction of multivalent ions.

36 MATERIALS SCIENCE↗
NASA NTRS1995

A Loader for Executing Multi-Binary Applications on the Thinking Machines CM-5: It's Not Just for SPMD Anymore

The Thinking Machines CM-5 platform was designed to run single program, multiple data (SPMD) applications, i.e., to run a single binary across all nodes of a partition, with each node possibly operating on different data. Certain classes of applications, such as multi-disciplinary computational fluid dynamics codes, are facilitated by the ability to have subsets of the partition nodes running different binaries. In order to extend the CM-5 system software to permit such applications, a multi-program loader was developed. This system is based on the dld loader which was originally developed for workstations. This paper provides a high level description of dld, and describes how it was ported to the CM-5 to provide support for multi-binary applications. Finally, it elaborates how the loader has been used to implement the CM-5 version of MPIRUN, a portable facility for running multi-disciplinary/multi-zonal MPI (Message-Passing Interface Standard) codes.

Becker, Jeffrey C.↗
DOE OSTI2013

Modular instrument mounting system for variable environment in operando X-ray experiments

In the growing field of in operando and in situ X-ray experiments, there exists a large disparity in the types of environments and equipment to control them. This situation makes it challenging to conduct multiple experiments with a single mechanical interface to the diffractometer. Here, we describe the design and implementation of a modular instrument mounting system that can be installed on a standard six-circle diffractometer (e.g., 5021 Huber GmbH). This new system allows for the rapid changeover of different chambers and sample heaters and permits accurate sample positioning (x, y, z, and azimuthal rotation) without rigid coupling to the chamber body. Isolation of the sample motion from the chamber enclosure is accomplished through a combination of custom rotary seals and bellows. Control of the pressure and temperature has been demonstrated in the ranges of 10{sup -6}-10{sup 3} Torr and 25 Degree-Sign C-900 Degree-Sign C, respectively. We have utilized the system with several different modular instruments. As an example, we provide in situ sputtering results, where the growth dynamics of epitaxial LaGaO{sub 3} thin films on (001) SrTiO{sub 3} substrates were investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1985

Challenges in the development of the orbiter active thermal control subsystem

A number of major challenges were faced in the design and development of the Orbiter Active Thermal Control Subsystem (ATCS). At the system level, the initial challenges were to define an approach that would interface dual Freon coolant loops with multiple coolant loops from other vehicle subsystems with the lowest weight penalty to the Orbiter; and to provide highly responsive vehicle heat rejection throughout all of the Orbiter mission phases. Optimized heat exchangers, representing an advance in the state-of-the-art in heat exchanger design, were developed to transfer heat between the orbiter Freon coolant loops and five other vehicle systems. Flash evaporation was selected as a highly efficient and responsive means for cooling the Orbiter Freon loops during ascent and entry. The Flash Evaporator Subsystem (FES) utilizes cyclic water spray cooling in a chamber maintained at or below the water triple point pressure. A summary of the basic heat transfer research conducted to identify the fundamental heat transfer processes involved in water spray cooling in support of the FES design is given. The high fidelity dynamic analytical model of the FES that was generated to aid in the design of control logic, evaluate performance and simulate ground test and flight anomalies is discussed. A description of the FES and Integrated ATCS testing conducted in the SESL chamber A at NASA-JSC is also presented.

Nason, J. R.↗
DOE OSTI2024

One-Pot Self-Assembly of Sequence-Controlled Mesoporous Heterostructures via Structure-Directing Agents

Multimaterial heterostructures have led to characteristics surpassing the individual components. Nature controls the architecture and placement of multiple materials through biomineralization of nanoparticles (NPs); however, synthetic heterostructure formation remains limited and generally departs from the elegance of self-assembly. Here, in this study, a class of block polymer structure-directing agents (SDAs) are developed containing repeat units capable of persistent (covalent) NP interactions that enable the direct fabrication of nanoscale porous heterostructures, where a single material is localized at the pore surface as a continuous layer. This SDA binding motif (design rule 1) enables sequence-controlled heterostructures, where the composition profile and interfaces correspond to the synthetic addition order. This approach is generalized with 5 material sequences using an SDA with only persistent SDA-NP interactions (“P-NP 1 –NP 2 ”; NP i = TiO 2 , Nb 2 O 5 , ZrO 2 ). Expanding these polymer SDA design guidelines, it is shown that the combination of both persistent and dynamic (noncovalent) SDA-NP interactions (“PD-NP 1 –NP 2 ”) improves the production of uniform interconnected porosity (design rule 2). The resulting competitive binding between two segments of the SDA (P- vs D-) requires additional time for the first NP type (NP 1 ) to reach and covalently attach to the SDA (design rule 3). The combination of these three design rules enables the direct self-assembly of heterostructures that localize a single material at the pore surface while preserving continuous porosity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Integrated System Planning: Emerging Software Requirements in the Power Industry

Power system planning software remains fragmented across organizational boundaries, with specialized tools for capacity expansion, production cost modeling, power flow, and dynamic analysis operating on incompatible data models and assumptions. This article argues that the fragmentation is not merely a technical problem but a predictable consequence of Conway's law: software architectures mirror the departmental structures within which they are developed. Regulatory milestones like Federal Energy Regulatory Commission (FERC) Order 888 formalized these divisions, but the roots trace back to the distinct engineering disciplines-mechanical, chemical, and electrical-that staffed generation and transmission planning departments in vertically integrated utilities. As the industry moves toward integrated system planning (ISP) that coordinates generation, transmission, and distribution investment decisions, the software ecosystem must evolve accordingly. We identify five categories of software requirements to enable this transition: coherent data inputs decoupled from individual applications, unified and extensible data schemas, modular component representations that support multiple abstraction levels, lifecycle management of planning datasets, and well-defined application programming interface (API) contracts that separate data exchange from algorithmic control. We examine how these requirements interact with three common workflow patterns-serial gate clearing, sequential multiapplication, and convergence oriented-and discuss the interface design principles each demands. We then outline a vision for platform-based planning architectures where specialized analytical services compose through standardized interfaces and where artificial intelligence (AI)/machine learning (ML) tools augment decision support within a disciplined software infrastructure. The practices proposed here offer a path from today's siloed tool collections toward collaborative planning ecosystems capable of handling the complexity of modern power system transformation.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2013

Exploration of High-Dimensional Scalar Function for Nuclear Reactor Safety Analysis and Visualization

The next generation of methodologies for nuclear reactor Probabilistic Risk Assessment (PRA) explicitly accounts for the time element in modeling the probabilistic system evolution and uses numerical simulation tools to account for possible dependencies between failure events. The Monte-Carlo (MC) and the Dynamic Event Tree (DET) approaches belong to this new class of dynamic PRA methodologies. A challenge of dynamic PRA algorithms is the large amount of data they produce which may be difficult to visualize and analyze in order to extract useful information. We present a software tool that is designed to address these goals. We model a large-scale nuclear simulation dataset as a high-dimensional scalar function defined over a discrete sample of the domain. First, we provide structural analysis of such a function at multiple scales and provide insight into the relationship between the input parameters and the output. Second, we enable exploratory analysis for users, where we help the users to differentiate features from noise through multi-scale analysis on an interactive platform, based on domain knowledge and data characterization. Our analysis is performed by exploiting the topological and geometric properties of the domain, building statistical models based on its topological segmentations and providing interactive visual interfaces to facilitate such explorations. We provide a user’s guide to our software tool by highlighting its analysis and visualization capabilities, along with a use case involving dataset from a nuclear reactor safety simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Exploration of high-dimensional scalar function for nuclear reactor safety analysis and visualization

The next generation of methodologies for nuclear reactor Probabilistic Risk Assessment (PRA) explicitly accounts for the time element in modeling the probabilistic system evolution and uses numerical simulation tools to account for possible dependencies between failure events. The Monte-Carlo (MC) and the Dynamic Event Tree (DET) approaches belong to this new class of dynamic PRA methodologies. A challenge of dynamic PRA algorithms is the large amount of data they produce which may be difficult to visualize and analyze in order to extract useful information. We present a software tool that is designed to address these goals. We model a large-scale nuclear simulation dataset as a high-dimensional scalar function defined over a discrete sample of the domain. First, we provide structural analysis of such a function at multiple scales and provide insight into the relationship between the input parameters and the output. Second, we enable exploratory analysis for users, where we help the users to differentiate features from noise through multi-scale analysis on an interactive platform, based on domain knowledge and data characterization. Our analysis is performed by exploiting the topological and geometric properties of the domain, building statistical models based on its topological segmentations and providing interactive visual interfaces to facilitate such explorations. We provide a user's guide to our software tool by highlighting its analysis and visualization capabilities, along with a use case involving data from a nuclear reactor safety simulation. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Behind the Meter Storage for Electric Vehicle Charging, Electrochemical and Thermal Energy Storage, and Solar Photovoltaic

In response to the potentially large and irregular demand from EVs, along with changing load profiles from buildings with on-site generation, utilities are evaluating multiple options for managing dynamic loads, including time-of-use pricing, demand charges, battery storage, and curtailment of variable generation. Buildings, as well as commercial, public, and workplace EV charging operations, can use a combination of electrochemical battery storage and thermal energy storage coupled with on-site generation to manage energy costs as well as provide resiliency and reliability for EV charging and building energy loads. We are completing a behind the meter storage analysis that focuses on determining the optimal system designs and energy flows for thermal and electrochemical behind the meter storage with on-site solar photovoltaic (PV) generation enabling electric vehicle charging in various climates, building types, and utility rate structures. In completing this analysis, we have developed a tool that combines existing battery models via the System Advisor Model (SAM) and building modeling software via EnergyPlus into a single interface. This tool allows us to simulate a building with a detailed battery model to properly size the battery, thermal energy storage, and solar PV systems to maximize profit for the system owner. This also allows us to assess how the battery degrades under various supervisory control dispatch algorithms to control charging/discharging; we can also see how thermal energy storage is created and used to complement the battery to reduce thermal loads in the building. With this project, we can analyze new batteries that are designed specifically for energy storage, rather than designed to be extremely energy dense for electric vehicle applications, using battery lifetime models from other national labs and the existing SAM battery model, which has detailed lifetime and degradation parameters. We can also assess novel thermal storage technologies by integrating them into the whole building energy simulation program EnergyPlus. Because the model calls both SAM and EnergyPlus, required inputs need to be compatible for both models. These inputs include, on a high-level, the following: weather files, building and electric vehicle load profiles, electricity rate tariff information, and system cost information for the stationary battery, solar PV, and thermal storage system. The various buildings we are studying for this analysis are retail big-box grocery store, commercial office building, fleet vehicle depot and operations facility, multi-family residential, and electric vehicle charging station. For these different applications, the battery and thermal storage will be dispatched differently, and the various technologies are sized differently to optimize cost.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

Interface and embedded joint methods for modeling dynamic fracture opening by explosive products [Two methods for modeling dynamic fracture opening by explosive products]

Two computational approaches are proposed in the paper to model dynamic fracture opening by explosive products. The first method assumes that the fractures may be modeled using flow elements embedded along the mesh lines. This method models crack opening in a straightforward way by splitting the nodes of the computational grid. It can account for crack branching; however, the crack directions are constrained by existing mesh faces, which may lead to mesh dependence. Also, the stress in flow elements is calculated explicitly separate from the surrounding solid elements that can impose additional limits on the time step stability condition for explicit integration. The second approach uses embedded flow elements to model the cracks. Typical thickness of the cracks is much smaller than the element size. Therefore, gas pressure in the cracks is assumed to be in stress equilibrium with the element stress. To achieve this, the crack thickness and the state of the gas is updated simultaneously with the state of the solid element which contains the crack. Therefore, the time step is controlled by the explicit solver applied for the solid and does not depend on the thickness of the crack. In conclusion, the main disadvantage of the second approach is due to the complexity of modeling multiple intersecting cracks, which go through the same element. We discuss the areas of possible applications of these 2 methods and the ways to improve and enhance them for future practical applications.

58 GEOSCIENCES↗
DOE OSTI2011

Effects of La2O3 on the Mixed Higher Alcohols Synthesis from Syngas over Co Catalysts: A Combined Theoretical and Experimental Study

The promoting role of lanthanum oxide (La{sub 2}O{sub 3}) in the catalytic synthesis of mixed higher (C{sub 2}-C{sub 6}) alcohols from syngas on Co-based catalysts was investigated using a combination of in situ and ex situ X-ray diffraction (XRD), photoelectron spectroscopy (XPS), catalyst reactivity performance studies, and ab initio molecular dynamics (AIMD) simulations. XRD measurements show that doping with La (0.5 wt %) onto activated carbon (AC) supported Co catalyst enhances the Co{sub 2}C phase formation, whereas the Co{sub 2}C phase formation is largely suppressed on alumina supported Co catalyst. A strong correlation of the selectivity toward alcohols with the ratio of Co{sub 2}C/Co particles present in the catalysts was observed. AIMD simulations suggest that on AC supports La exists as an oxide phase in the form of small clusters in the vicinity of Co particles. It was found that Co{sub 2}C formation is energetically favorable, especially for smaller Co particles because of the formation of surface carbide. Theoretical mechanistic studies indicate that oxygenated hydrocarbons can be formed on these catalysts by multiple routes involving the formation of CH{sub x}O and CH{sub x}CO species at the interface between the La{sub 2}O{sub 3} phase and Co/Co{sub 2}C. A detailed comparison with previous findings in the literature as well as discussion of the implications of these results upon the improvement of the selectivity of these catalysts toward higher alcohols is presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗