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NASA NTRS2022

ThermoBase: A Database of the Phylogeny and Physiology of Thermophilic and Hyperthermophilic Organisms

Thermophiles and hyperthermophiles are those organisms which grow at high temperature (> 40°C). The unusual properties of these organisms have received interest in multiple fields of biological research, and have found applications in biotechnology, especially in industrial processes. However, there are few listings of thermophilic and hyperthermophilic organisms and their relevant environmental and physiological data. Such repositories can be used to standardize definitions of thermophile and hyperthermophile limits and tolerances and would mitigate the need for extracting organism data from diverse literature sources across multiple, sometimes loosely related, research fields. Therefore, we have developed ThermoBase, a web-based and freely available database which currently houses comprehensive descriptions for 1238 thermophilic or hyperthermophilic organisms. ThermoBase reports taxonomic, metabolic, environmental, experimental, and physiological information in addition to literature resources. This includes parameters such as coupling ions for chemiosmosis, optimal pH and range, optimal temperature and range, optimal pressure, and optimal salinity. The database interface allows for search features and sorting of parameters. As such, it is the goal of ThermoBase to facilitate and expedite hypothesis generation, literature research, and understanding relating to thermophiles and hyperthermophiles within the scientific community in an accessible and centralized repository. ThermoBase is freely available online at the Astrobiology Habitable Environments Database (AHED; https://ahed.nasa.gov), at the Database Center for Life Science (TogoDB; http://togodb.org/db/thermobase), and in the S1 File.

Thermophiles↗

DOE OSTI2023

Optimizing Geant4 Hadronic Models

Geant4, the leading detector simulation toolkit used in high energy physics, employs a set of physics models to simulate interactions of particles with matter across a wide range of energies. These models, especially the hadronic ones, rely largely on directly measured cross-sections and inclusive characteristics, and use physically motivated parameters. However, they generally aim to cover a broad range of possible simulation tasks and may not always be optimized for a particular process or a given material. The Geant4 collaboration recently made many parameters of the models accessible via a configuration interface. This opens a possibility to fit simulated distributions to the thin target experimental datasets and extract optimal values of the model parameters and the associated uncertainties. Such efforts are currently undertaken by the Geant4 collaboration with the goal of offering alternative sets of model parameters, also known as "tunes", for certain applications. The effort should subsequently lead to more accurate estimates of the systematic errors in physics measurements given the detector simulation role in performing the physics measurements. Results of the study are presented to illustrate how Geant4 model parameters can be optimized through applying fitting techniques, to improve the agreement between the Geant4 and the experimental data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2012

Modular, Autonomous Command and Data Handling Software with Built-In Simulation and Test

The spacecraft system that plays the greatest role throughout the program lifecycle is the Command and Data Handling System (C&DH), along with the associated algorithms and software. The C&DH takes on this role as cost driver because it is the brains of the spacecraft and is the element of the system that is primarily responsible for the integration and interoperability of all spacecraft subsystems. During design and development, many activities associated with mission design, system engineering, and subsystem development result in products that are directly supported by the C&DH, such as interfaces, algorithms, flight software (FSW), and parameter sets. A modular system architecture has been developed that provides a means for rapid spacecraft assembly, test, and integration. This modular C&DH software architecture, which can be targeted and adapted to a wide variety of spacecraft architectures, payloads, and mission requirements, eliminates the current practice of rewriting the spacecraft software and test environment for every mission. This software allows missionspecific software and algorithms to be rapidly integrated and tested, significantly decreasing time involved in the software development cycle. Additionally, the FSW includes an Onboard Dynamic Simulation System (ODySSy) that allows the C&DH software to support rapid integration and test. With this solution, the C&DH software capabilities will encompass all phases of the spacecraft lifecycle. ODySSy is an on-board simulation capability built directly into the FSW that provides dynamic built-in test capabilities as soon as the FSW image is loaded onto the processor. It includes a six-degrees- of-freedom, high-fidelity simulation that allows complete closed-loop and hardware-in-the-loop testing of a spacecraft in a ground processing environment without any additional external stimuli. ODySSy can intercept and modify sensor inputs using mathematical sensor models, and can intercept and respond to actuator commands. ODySSy integration is unique in that it allows testing of actual mission sequences on the flight vehicle while the spacecraft is in various stages of assembly, test, and launch operations all without any external support equipment or simulators. The ODySSy component of the FSW significantly decreases the time required for integration and test by providing an automated, standardized, and modular approach to integrated avionics and component interface and functional verification. ODySSy further provides the capability for on-orbit support in the form of autonomous mission planning and fault protection.

Cuseo, John↗

NASA NTRS1998

A System Concept for the Advanced Post-TRMM Rainfall Profiling Radars

Atmospheric latent heating field is fundamental to all modes of atmospheric circulation and upper mixed layer circulations of the ocean. The key to understanding the atmospheric heating process is understanding how and where precipitation occurs. The principal atmospheric processes which link precipitation to atmospheric circulation include: (1) convective mass fluxes in the form of updrafts and downdrafts; (2) microphysical. nucleation and growth of hydrometeors; and (3) latent heating through dynamical controls on the gravitation-driven vertical mass flux of precipitation. It is well-known that surface and near-surface rainfall are two of the key forcing functions on a number of geophysical parameters at the surface-air interface. Over ocean, rainfall variation contributes to the redistribution of water salinity, sea surface temperature, fresh water supply, and marine biology and eco-system. Over land, rainfall plays a significant role in rainforest ecology and chemistry, land hydrology and surface runoff. Precipitation has also been closely linked to a number of atmospheric anomalies and natural hazards that occur at various time scales, including hurricanes, cyclones, tropical depressions, flash floods, droughts, and most noticeable of all, the El Ninos. From this point of view, the significance of global atmospheric precipitation has gone far beyond the science arena - it has a far-reaching impact on human's socio-economic well-being and sustenance. These and many other science applications require the knowledge of, in a global basis, the vertical rain structures, including vertical motion, rain intensity, differentiation of the precipitating hydrometeors' phase state, and the classification of mesoscale physical structure of the rain systems. The only direct means to obtain such information is the use of a spaceborne profiling radar. It is important to mention that the Tropical Rainfall Measuring Mission (TRMM) have made a great stride forward towards this ultimate goal. The Precipitation Radar (PR) aboard the TRMM satellite is the first ever spaceborne radar dedicated to three-dimensional, global precipitation measurements over the tropics and the subtropics, as well as the detailed synopsis of a wide range of tropical rain storm systems. In only twelve months since launch, the PR, together with other science instruments abroad the satellite have already provided unprecedented insights into the rainfall systems. It is anticipated the a lot more exciting and important rain observations would be made by TRMM throughout its mission duration. While TRMM has provided invaluable data to the user community, it is only the first step towards advancing our knowledge on rain processes and its contributions to climate variability. It is envisioned that a TRMM follow-on mission is needed in such a way to capitalize on the pioneering information provided by TRMM, and its instrument capability must be extended beyond TRMM in such a way to fully address the key science questions from microphysical to climatic time scale. In fact, a number of new and innovative mission concepts have recently put forth for this purpose. Almost all of these new concepts have suggested the utility of a more advanced, high-resolution, Doppler-enabled, vertical profiling radar that can provide multi-parameter observations of precipitation. In this paper, a system concept for a second- gene ration precipitation radar (PR-2) which addresses the above requirements will be described.

Im, Eastwood↗

NASA NTRS1990

CLIPS interface development tools and their application

A package of C-based PC user interface development functions has been developed and integrated into CLIPS. The primary function is ASK which provides a means to ask the user questions via multiple choice menus or the keyboard and then returns the user response to CLIPS. A parameter-like structure supplies information for the interface. Another function, SHOW, provides a means to paginate and display text. A third function, TITLE, formats and displays title screens. A similar set of C-based functions that are more general and thus will run on UNIX and machines have also been developed. Seven expert system applications were transformed from commercial development environments into CLIPS and utilize ASK, SHOW, and TITLE. Development of numerous new expert system applications using CLIPS and these interface functions has started. These functions greatly reduce the time required to build interfaces for CLIPS applications.

Engel, Bernard A.↗

DOE OSTI2023

Electrolyte Engineering Stabilizes Photoanodes Decorated with Molecular Catalysts

Molecular catalysts are promising oxygen evolution promoters in conjunction with photoanodes for solar water splitting. Maintaining the stability of both photoabsorber and cocatalyst is still a prime challenge, with many efforts tackling this issue through sophisticated material designs. Such approaches often mask the importance of the electrode-electrolyte interface and overlook easily tunable system parameters, such as the electrolyte environment, to improve efficiency. We provide a systematic study on the activity-stability relationship of a prominent Fe 2 O 3 photoanode modified with Ir molecular catalysts using in situ mass spectroscopy. After gaining detailed insights into the dissolution behavior of the Ir cocatalyst, a comprehensive pH study is conducted to probe the impact of the electrolyte on the performance. An inverse trend in Fe and Ir stability is found, with the best activity-stability synergy obtained at pH 9.7. The results bring awareness to the overall photostability and electrolyte engineering when advancing catalysts for solar water splitting.

14 SOLAR ENERGY↗

DOE OSTI2021

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces

As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and nanoporous materials, and (3) simple functional form which facilitates incorporation into a variety of simulation codes. Here, we review applications of Clayff to model bulk phases and interfaces not included in the original parameter set and recent modifications for modeling surface terminations such as hydroxylated nanoparticle edges. Overall, we conclude with a discussion of expectations for future developments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ultrafast terahertz emission from emerging symmetry-broken materials

Abstract Nonlinear optical spectroscopies are powerful tools for investigating both static material properties and light-induced dynamics. Terahertz (THz) emission spectroscopy has emerged in the past several decades as a versatile method for directly tracking the ultrafast evolution of physical properties, quasiparticle distributions, and order parameters within bulk materials and nanoscale interfaces. Ultrafast optically-induced THz radiation is often analyzed mechanistically in terms of relative contributions from nonlinear polarization, magnetization, and various transient free charge currents. While this offers material-specific insights, more fundamental symmetry considerations enable the generalization of measured nonlinear tensors to much broader classes of systems. We thus frame the present discussion in terms of underlying broken symmetries, which enable THz emission by defining a system directionality in space and/or time, as well as more detailed point group symmetries that determine the nonlinear response tensors. Within this framework, we survey a selection of recent studies that utilize THz emission spectroscopy to uncover basic properties and complex behaviors of emerging materials, including strongly correlated, magnetic, multiferroic, and topological systems. We then turn to low-dimensional systems to explore the role of designer nanoscale structuring and corresponding symmetries that enable or enhance THz emission. This serves as a promising route for probing nanoscale physics and ultrafast light-matter interactions, as well as facilitating advances in integrated THz systems. Furthermore, the interplay between intrinsic and extrinsic material symmetries, in addition to hybrid structuring, may stimulate the discovery of exotic properties and phenomena beyond existing material paradigms.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Analytical modeling and simulation of electrical contact resistance for elastic rough electrode surface contact including frictional temperature rise

An improved electrical contact resistance (ECR) model for elastic rough electrode contact is proposed, incorporating the effects of asperity interactions and temperature rise by frictional and joule heating. The analytical simulation results show that the ECR decreases steeply at the beginning of the contact between Al and Cu. However, it becomes stabilized after reaching a specific contact force. It is also found that the longer elapsed sliding contact time, the higher ECR due to the increase in electrical resistivity of electrode materials by the frictional temperature rise at the interface. The effects of surface roughness parameters on ECR are studied through the 3 2 full-factorial design-of-experiment analysis. Based on the two representative roughness parameters, i.e., root-mean-square (rms) roughness and asperity radius, their individual and coupled effects on the saturated ECR are examined. The saturated ECR increases with the rms roughness for a rough machined surface condition, but it is hardly affected by the asperity radius. On the other hand, the saturated ECR increases with both the rms roughness and the asperity radius under a smooth thin film surface condition.

42 ENGINEERING↗

DOE OSTI2022

Impact of power flow on Z-pinch loads

Magnetically insulated transmission lines (MITLs) are used to deliver tens of MA to a Z-pinch load. The MITLs suffer current losses due to contaminant plasma located in the anode–cathode gap which is swept toward the load along the power flow. The swept up contaminant plasma can deposit mass and energy onto the load resulting in deformations or the seeding of macroscopic instabilities. This paper discusses 2D fully kinetic simulations of the contaminant plasma evolution which predict the current losses and the flux of mass and energy onto the load. Furthermore, the effects of a dynamic, i.e., imploding, load are shown to increase both the current loss and the mass and energy flux. The MITL used is a conical, radially converging design which is a feature common to MA-scale Z-pinch accelerators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Plasma–liquid interactions in the presence of organic matter—A perspective

As investigations in the biomedical applications of plasma advance, a demand for describing safe and efficacious delivery of plasma is emerging. It is quite clear that not all plasmas are “equal” for all applications. This Perspective discusses limitations of the existing parameters used to define plasma in context of the need for the “right plasma” at the “right dose” for each “disease system.” The validity of results extrapolated from in vitro studies to preclinical and clinical applications is discussed. We make a case for studying the whole system as a single unit, in situ. Furthermore, we argue that while plasma-generated chemical species are the proposed key effectors in biological systems, the contribution of physical effectors (electric fields, surface charging, dielectric properties of target, changes in gap electric fields, etc.) must not be ignored.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Guideline 36 Savings Calculator v0.1

This software package contains a simple calculator that can be used to estimate savings from implementing a retrofit of HVAC controls to ASHRAE Guideline 36 in a multi-zone office building. Implemented in Excel, the calculator has a user-interface front-end to configure parameters of the case study, such as location, building size, and existing control strategies, and a back-end containing results from a large number of pre-run annual energy simulations. The software package also contains the simulation models and associated pre- and post-processing scripts to generate these results.

Blum, David↗

DOE OSTI2021

DAKOTA (Design Analysis Kit for Optimization and Terascale) v.6.14

Sandia's Dakota software supports science and engineering transformation through advanced exploration of simulations. Specifically, Dakota manages and analyzes ensembles of simulations to provide broader and deeper perspective for analysts and decision makers. This enables them to: (1) enhance understanding of risk, (2) improve products, and (3) assess simulation credibility. In its simplest mode, Dakota can automate typical parameter variation studies through a generic interface to a computational model. Dakota also delivers advanced parametric analysis techniques enabling design exploration, optimization, model calibration, risk analysis, and quantification of margins and uncertainty with such models. It directly supports verification and validation activities. The algorithms implemented in Dakota aim to address challenges in performing these analyses with complex science and engineering models from desktop to high performance computers. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525 SAND2021-10468 O

Adams, BrianM.↗

DOE OSTI2021

DAKOTA (Design Analysis Kit for Optimization and Terascale) v.6.16

Adams, BrianM.↗

DOE OSTI2022

Mojave firmware 1.09 FW valuation- Firmware 1.09 Results

This quick note outlines what we found after our conversion with you and your team. As suggested, we loaded 1547-2003 source requirements document (SRD) and then went back and loaded 1547-2018 SRD. This did result in implementing the new 1547-2018 settings. This short report focuses on the frequency-watt function and shows a couple of screen shots of the parameter settings via the Mojave HMI interface and plots of the results of the inverter with FW function enabled in both default and most aggressive settings response to frequency events. The first screen shot shows the 1547-2018 selected after selecting 1547-2003.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Modular Control Architecture for Scalable, Resilient, and Cybersecure Microgrids Test Results [Mojave firmware 1.09 FW valuation]

42 ENGINEERING↗

DOE OSTI2023

Oxides related to cadmium telluride solar cells

Polycrystalline cadmium telluride (CdTe) is a leading material in photovoltaic technology due to its high absorption coefficient and near-optimum bandgap of 1.44 eV. It is known that CdTe film processing can promote surface oxidation depending on the growth environment and upon exposure to different oxidation conditions. For example, CdTeO3 forms when the CdTe film is treated in heated dry air, while in humid air, CdTe2O5 is detected. These oxides feature tellurium in the oxidation state +4 compared to the +2 state in CdTe. Other possible relevant oxides are CdO, TeO2, and TeO3. Using hybrid density functional calculations, we studied the electronic structure of these oxide materials and their band alignment to CdTe, which are essential parameters in the characterization of the interfaces at grain boundaries. The goal is to understand their stability and possible effects on passivating grain boundaries. The results are compared to the available experimental data.

14 SOLAR ENERGY↗

DOE OSTI2026

Solar Thermal Energy Planner (STEP 1): A New Decision Support Tool for Solar Industrial Process Heat Applications

Solar thermal technologies are a promising technology to supply low-cost thermal energy to industrial processes, but there are often significant barriers to entry to industrial owners considering these technologies for their energy demands. To overcome this barrier and convey economic value to customers, NREL and Sandia National Laboratories developed Solar Thermal Energy Planner (STEP 1), a new web-based decision support tool for solar industrial process heat systems. At SolarPACES 2024, the STEP 1 tool was still under development; progress, methodologies, and a preliminary case study was presented. With the STEP 1 tool launch in May 2025, in this work, the initial version of the full public tool will be presented with demonstrations of its capabilities using a few case studies. First, the user's process heat needs such as location, process media (e.g., steam, air), process temperature, land availability, electricity and fuel costs, among other parameters. STEP 1 features a mapping interface that allows users to draw land and roof boundaries. The process media and temperature inform technology selection criteria modules that determine the appropriate solar thermal collection technologies, as well as congruent heat transfer media (e.g., hot water, oil, salt). Once the solar thermal technology selected, its nominal thermal production for the given site is characterized using NREL's System Advisor Model (SAM). Then, a modified version of NREL's REopt optimal sizing and dispatch optimization tool determines cost-optimal sizing. Within minutes, the user receives the results of the technoeconomics analysis, including the size and performance of the cost-optimal solar-plus-storage system. The cost of the system is compared to business-as-usual (e.g., an existing, standalone natural gas boiler). Users can download key results to store for sensitivity analyses. Examples of flat plate collector, parabolic trough, and molten salt tower applications with and without PV hybridization for different industrial facility types are presented in this work. The STEP 1 tool aims to reduce barriers to the adoption of solar heating solutions stemming from a lack of familiarity and technical background with solar system design options and costs among industry stakeholders.

14 SOLAR ENERGY↗