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NASA NTRS2006

Loci-STREAM Version 0.9

Loci-STREAM is an evolving computational fluid dynamics (CFD) software tool for simulating possibly chemically reacting, possibly unsteady flows in diverse settings, including rocket engines, turbomachines, oil refineries, etc. Loci-STREAM implements a pressure- based flow-solving algorithm that utilizes unstructured grids. (The benefit of low memory usage by pressure-based algorithms is well recognized by experts in the field.) The algorithm is robust for flows at all speeds from zero to hypersonic. The flexibility of arbitrary polyhedral grids enables accurate, efficient simulation of flows in complex geometries, including those of plume-impingement problems. The present version - Loci-STREAM version 0.9 - includes an interface with the Portable, Extensible Toolkit for Scientific Computation (PETSc) library for access to enhanced linear-equation-solving programs therein that accelerate convergence toward a solution. The name "Loci" reflects the creation of this software within the Loci computational framework, which was developed at Mississippi State University for the primary purpose of simplifying the writing of complex multidisciplinary application programs to run in distributed-memory computing environments including clusters of personal computers. Loci has been designed to relieve application programmers of the details of programming for distributed-memory computers.

Wright, Jeffrey↗

DOE OSTI2020

Accelerating Hanford Site Cleanup through Operations Research Modeling - 20238

The Hanford Site cleanup effort will require the integration of dozens of unique facilities and processes, many of which will be first-of-a-kind in implementation and design. Each facility will be governed by its own set of operating logic, configured with a unique array of unit operations, and subject to a set of constraints that will affect its behavior. The collection of facilities have multiple points of interface, making the operations of any one facility potentially significant to the operations of other up- or downstream processes. It is therefore highly desirable to accurately predict these operations, as it allows for Site officials to identify and preempt bottlenecks and vulnerabilities before they unexpectedly inhibit the cleanup mission. With the quantity and complexity of the processes that will be on Site, building a pen-and-paper or even a spreadsheet-assisted model of the cleanup mission quickly becomes overwhelming in scope and inaccurate in execution. The Engineering organization for the Site's Tank Operations Contract (TOC) has therefore implemented the use of operations research (OR) modeling to simulate and predict future operations of Site facilities. These models are created using a discrete event simulation tool that allows for the development of detailed, versatile, and robust models. Not only can these models account for complex logical behaviors, but they can also simulate process details down to the level of vessel sizing, labor utilization, equipment reliability, and resource availability. To date, the TOC has developed OR models for several facilities on Site, including for single-shell tank (SST) farms, double-shell tank (DST) farms, the Effluent Treatment Facility (ETF), and the waste transfer system. These models have focused on identifying bottlenecks and operational constraints, and have been used to quantify the effects of implementing process changes. This latter point is particularly valuable, as it allows for several alternatives to be studied in a virtual setting before committing resources to making a change in the field. The decision to develop OR models has gained tremendous support from the Site's stakeholders and the U.S. Department of Energy (DOE) management, and has prompted the use of the tool to support additional internal and external initiatives. Recently, an initiative was proposed to use the models to help identify and provide quantitative backing for risks and opportunities for the TOC. This application of OR could not only help inform how the TOC manages its risks (e.g. quantities and types of spare parts), but could also help drive process improvements whose benefits might otherwise be hard to quantify. The models have also been used to drive the TOC's cloud computing, artificial intelligence (AI), and machine learning (ML) initiatives. These initiatives will not only improve the ability of the TOC to more rapidly respond to the needs of its customers, but it will also aid in the ability of the TOC to analyze and improve the processes it studies. Partnership with two external software development and consulting companies (Lanner and Ynformed) has furthered not only the application of AI and ML within the TOC, but has also spurred the development of new/improved software tools and platforms used by the companies. These partnerships have proven to be mutually beneficial and productive, and have set a precedent for the types of gains that can be made by exploring such options. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

2025 ASMS Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS

Title (20 words): Investigation of the Collision-Induced Dissociation Mechanism of Protonated TODGA with IRIS Introduction (120 words): One of the challenges facing wide-spread adoption of nuclear power is the development of efficient separation processes for used nuclear fuel. The molecules in separation processes are subjected to an extreme environment due to the high radiation fields from the used fuel and highly acidic media used for fuel dissolution, which results in significant molecular degradation, leading to reduced process efficiency. These degradation products must be identified and studied so mitigation strategies can be developed to maintain process efficiency. However, complex systems can have many degradation products, complicating identification. Untargeted analysis tools could be used to understand radiation chemistry in complex systems. However, this would necessitate improved understanding of the gas-phase fragmentation mechanisms of fuel cycle molecules like tetraoctyldiglycolamide (TODGA). Methods (120 words): The gas-phase fragmentation of protonated TODGA was investigated using collision-induced dissociation (CID), resonance ejection, and infrared ion spectroscopy (IRIS). CID and resonance ejection experiments were conducted using a Bruker Daltonics (Bremen, Gemany) SolariX XR fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. IRIS spectra of protonated TODGA and its two CID fragmentation products were measured using a modified Bruker amaZon Speed ETD 3D quadrupole ion trap mass spectrometer coupled to the Free Electron Lasers for Infrared eXperiments (FELIX) free electron laser. Measured spectra were compared with density functional theory (DFT) calculations using the Gaussian 16, Revision C.02 software package with the ?B97X-D functional and def2-TZVPP basis sets. Candidate structures were generated using the CREST 3.0 conformational sampling software tool. Preliminary Data (300 words): Collision-induced dissociation of protonated TODGA ([C36H73N2O3]+, m/z=581.562) results two fragment ions, one at m/z=340.285 assigned as [C20H38NO3]+ and the other at m/z=312.290, assigned as [C19H38NO2]+. Based on the assigned formula and the structure of protonated TODGA, the fragment at m/z=340.285 is likely formed from elimination of neutral dioctylamine. Comparison of the IRIS spectrum of m/z=340.285 with DFT predictions suggests it contains a ring structure, and is assigned as N-octyl-N-(6-oxo-1,4-dioxan-2-ylidene)octan-1-aminium. Based on this structure and the structure of protonated TODGA, we hypothesize this fragment formed from elimination of neutral dioctylamine followed by a ring closure mechanism. Comparison of the IRIS spectrum of the fragment at m/z=312.290 with DFT predictions also indicated the presence of a ring structure, assigned as N-(1,3-dioxolan-4-ylidene)-N-octyloctan-1-aminium. This product could be formed from elimination of carbon monoxide from the ring of m/z=340.285 as a sequential fragmentation or formed directly from protonated TODGA via elimination of neutral N,N-dioctylformamide followed by a ring closure. Resonance ejection experiments where m/z=340 was continuously ejected from the IRC cell showed no decrease in intensity of m/z=312.290 across several collision energies, suggesting that the later, direct formation mechanism, dominates. The location of the ionizing proton in protonated TODGA is important for modeling the fragmentation mechanisms. DFT calculations suggested that the position of bands involving the coupled vibrations of the amide C—N and C=O bonds in TODGA are the most sensitive to proton location. Evaluation of the IRIS spectrum of protonated TODGA suggests that the ionizing proton is located between the two amid oxygens. This protonation location was calculated to lie approximately 30 kJ/mol lower in energy than the next lowest energy location, with the proton located solely on one of the amide oxygens. Novel aspect (20 words): Infrared ion spectroscopy combined with resonance ejection experiments and density functional theory to probe the collision-induced dissociation mechanism of tetraoctyldiglycolamide.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗

NASA NTRS2014

A Multiple Parameters Biodosimetry Tool with Various Blood Cell Counts - the Hemodose Approach

There continue to be important concerns about the possibility of the occurrence of acute radiation syndromes following nuclear and radiological terrorism or accidents that may result in mass casualties in densely populated areas. To guide medical personnel in their clinical decisions for effective medical management and treatment of the exposed individuals, biological markers are usually applied to examine radiation induced biological changes to assess the severity of radiation injury to sensitive organ systems. Among these the peripheral blood cell counts are widely used to assess the extent of radiation induced bone marrow injury. This is due to the fact that the hematopoietic system is the most vulnerable part of the human body to radiation damage. Particularly, the lymphocyte, granulocyte, and platelet cells are the most radiosensitive of the blood elements, and monitoring their changes after exposure is regarded as a practical and recommended laboratory test to estimate radiation dose and injury. Based upon years of physiological and pathophysiological investigation of mammalian hematopoietic systems, and rigorous coarse-grained bio-mathematical modeling and validation on species from mouse, to dog, monkey, and human, we have developed a set of software tools Hemodose, which can use single or serial granulocyte, lymphocyte, leukocyte, or platelet counts after exposure to estimate absorbed doses of adult victims very rapidly and accurately. Some patient data from historical accidents are utilized as examples to demonstrate the capabilities of these tools as a rapid point-of-care diagnostic or centralized high-throughput assay system in a large-scale radiological disaster scenario. Most significant to the improvement of national and local preparedness of a potential nuclear/radiological disaster, this HemoDose approach establishes robust correlations between the absorbed doses and victim's various types of blood cell counts not only in the early time window (1 or 2 days), but also in the very late phase (up to 4 weeks) after exposure.

Hu, Shaowen↗

NASA NTRS2008

Tool for Merging Proposals Into DSN Schedules

A Practical Extraction and Reporting Language (Perl) script called merge7da has been developed to facilitate determination, by a project scheduler in NASA's Deep Space Network, of whether a proposal for use of the DSN could create a conflict with the current DSN schedule. Prior to the development of merge7da, there was no way to quickly identify potential schedule conflicts: it was necessary to submit a proposal and wait a day or two for a response from a DSN scheduling facility. By using merge7da to detect and eliminate potential schedule conflicts before submitting a proposal, a project scheduler saves time and gains assurance that the proposal will probably be accepted. merge7da accepts two input files, one of which contains the current DSN schedule and is in a DSN-standard format called '7da'. The other input file contains the proposal and is in another DSN-standard format called 'C1/C2'. merge7da processes the two input files to produce a merged 7da-format output file that represents the DSN schedule as it would be if the proposal were to be adopted. This 7da output file can be loaded into various DSN scheduling software tools now in use.

Khanampornpan, Teerapat↗

DOE OSTI2017

An evaluation of the state of time synchronization on leadership class supercomputers

We present a detailed examination of time agreement characteristics for nodes within extreme-scale parallel computers. Using a software tool we introduce in this paper, we quantify attributes of clock skew among nodes in three representative high-performance computers sited at three national laboratories. Our measurements detail the statistical properties of time agreement among nodes and how time agreement drifts over typical application execution durations. We discuss the implications of our measurements, why the current state of the field is inadequate, and propose strategies to address observed shortcomings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

2020 Exascale Computing Project Annual Meeting (Executive Summary Report)

The Exascale Computing Project (ECP) delivers specific applications, software products, and outcomes on DOE computing facilities. Integration across these elements for specific hardware technologies for exascale system instantiations is fundamental to ECP success. The outcome of the ECP is the delivery of a capable exascale computing ecosystem to provide breakthrough solutions addressing our most critical challenges in scientific discovery, energy assurance, economic competitiveness, and national security. This outcome is not a matter of ensuring more powerful computing systems. The ECP is designed to create more valuable and rapid insights from a wide variety of applications (“capable”), which requires a much higher level of inherent efficacy in all methods, software tools, and ECP-enabled computing technologies to be acquired by DOE laboratories (“ecosystem”). The ECP annual meeting provides a unique opportunity for the core technical expertise in the United States focused on achieving this next plateau of computational science and computing performance to engage in direct discussions on project execution. Face-to-face gatherings in technical communities like this are common and needed for the exchange of scientific ideas and technical performance. The ECP annual meeting stands apart from other technical conferences and meetings in the computing community as it is uniquely and solely focused on the execution of the ECP and the integration of technical activities leading to the creation of the exascale computing ecosystem for the future. The direct interaction of key critical technical staff, who are leaders in their respective fields, and the resulting give-and-take between software, applications, and hardware and the technical co-design therein, is unique and essential to the effective execution of the ECP. The first annual meeting was held in Knoxville, Tennessee, January 31 – February 2, 2017 and brought together, for the first time, a diverse collection of researchers from 16 DOE national laboratories as well as university computer and computational science researchers to discuss shared problems and joint solutions for the development of a capable exascale computing ecosystem. These interactions resulted in focused technical plans and an energized community centered on advances for ECP. The second annual meeting was held in Knoxville, Tennessee, February 5–9, 2018. It included 643 individual thought leaders and performers in application development, software research and deployment, and hardware research and integrators, all of whom are part of the multifaceted, billion dollar HPC community. This meeting provided a platform to discuss and disseminate numerous examples where researchers with common goals and synergistic solutions came together for the first time to deliver tangible results. Additionally, at the 2018 meeting, ECP researchers had the opportunity to digest all US HPC vendor R&D product roadmaps pointing to exascale – not only to learn how their research can play a role, but, more importantly, to influence those roadmaps to ensure successful delivery on DOE applications that will contribute to (if not solve) problems of national interest in national security, science, energy, and health, as well as growing security threats. The third annual meeting was held in Houston, Texas, January 14–17, 2019. With a 19% increase in the number of registrations (768 people), and the change in location, the third annual meeting was considered the most impactful of the three at the time. The new website provided a better platform for the dissemination of the content, the new venue as a meeting hotel instead of a conference center facilitated interactions and discussions after event hours, and the addition of an award-winning mobile event conference app (Whova) transformed dramatically the attendee experience at the event. This fourth annual meeting was held in Houston, Texas, February 3-7, 2020. This meeting had an increase in the number of attendees for a total of 824 people registered (782 attendees) and included numerous enhancements based on feedback and lessons learned from previous meetings, some of which are listed here: Improved quality of the sessions, their material and the whole program.; Had more industry participation and addition of external collaborators from overseas.; Published the full agenda earlier to better accommodate attendance and travel plans based on schedule.; Centralized all sessions in one venue.; Provided additional hotels and room blocks for the attendees.; Improved communication with the audience (links, material, directions, notifications, etc.) to go paperless.; Enhanced side meeting scheduling, management and user experience.; Made available additional space and tables for impromptu meetings and side discussions.; Improved IT and A/V solutions for speakers. In addition, our final survey captured the following points as opportunities for improvement in future meetings: consider a different meeting location that is more pedestrian friendly, reduce talks during working meals to allow more collaboration and informal time, adapt the agenda to acknowledge attendees from different timezones, consider recording some of the tutorials and/or sessions to share broadly with the HPC community, have a larger poster room, provide additional power strips, and improve the WiFi.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

ATAMM analysis tool

Diagnostics software for analyzing Algorithm to Architecture Mapping Model (ATAMM) based concurrent processing systems is presented. ATAMM is capable of modeling the execution of large grain algorithms on distributed data flow architectures. The tool graphically displays algorithm activities and processor activities for evaluation of the behavior and performance of an ATAMM based system. The tool's measurement capabilities indicate computing speed, throughput, concurrency, resource utilization, and overhead. Evaluations are performed on a simulated system using the software tool. The tool is used to estimate theoretical lower bound performance. Analysis results are shown to be comparable to the predictions.

Jones, Robert↗

NASA NTRS1994

Recent Developments in Grid Generation and Force Integration Technology for Overset Grids

Recent developments in algorithms and software tools for generating overset grids for complex configurations are described. These include the overset surface grid generation code SURGRD and version 2.0 of the hyperbolic volume grid generation code HYPGEN. The SURGRD code is in beta test mode where the new features include the capability to march over a collection of panel networks, a variety of ways to control the side boundaries and the marching step sizes and distance, a more robust projection scheme and an interpolation option. New features in version 2.0 of HYPGEN include a wider range of boundary condition types. The code also allows the user to specify different marching step sizes and distance for each point on the surface grid. A scheme that takes into account of the overlapped zones on the body surface for the purpose of forces and moments computation is also briefly described, The process involves the following two software modules: MIXSUR - a composite grid generation module to produce a collection of quadrilaterals and triangles on which pressure and viscous stresses are to be integrated, and OVERINT - a forces and moments integration module.

Chan, William M.↗

NASA NTRS2011

Coastal On-line Assessment and Synthesis Tool 2.0

COAST (Coastal On-line Assessment and Synthesis Tool) is a 3D, open-source Earth data browser developed by leveraging and enhancing previous NASA open-source tools. These tools use satellite imagery and elevation data in a way that allows any user to zoom from orbit view down into any place on Earth, and enables the user to experience Earth terrain in a visually rich 3D view. The benefits associated with taking advantage of an open-source geo-browser are that it is free, extensible, and offers a worldwide developer community that is available to provide additional development and improvement potential. What makes COAST unique is that it simplifies the process of locating and accessing data sources, and allows a user to combine them into a multi-layered and/or multi-temporal visual analytical look into possible data interrelationships and coeffectors for coastal environment phenomenology. COAST provides users with new data visual analytic capabilities. COAST has been upgraded to maximize use of open-source data access, viewing, and data manipulation software tools. The COAST 2.0 toolset has been developed to increase access to a larger realm of the most commonly implemented data formats used by the coastal science community. New and enhanced functionalities that upgrade COAST to COAST 2.0 include the development of the Temporal Visualization Tool (TVT) plug-in, the Recursive Online Remote Data-Data Mapper (RECORD-DM) utility, the Import Data Tool (IDT), and the Add Points Tool (APT). With these improvements, users can integrate their own data with other data sources, and visualize the resulting layers of different data types (such as spatial and spectral, for simultaneous visual analysis), and visualize temporal changes in areas of interest.

Brown, Richard↗

DOE OSTI2017

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solar energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems relevant to energy conversion devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2015

NASA's Meteoroid Environments Office's Response to Three Significant Bolide Events Over North America

Being the only U.S. Government entity charged with monitoring the meteor environment, the Meteoroid Environment Office has deployed a network of all sky and wide field meteor cameras, along with the appropriate software tools to quickly analyze data from these systems. However, the coverage of this network is still quite limited, forcing the incorporation of data from other cameras posted to the internet in analyzing many of the fireballs reported by the public and media. A procedure has been developed that determines the analysis process for a given fireball event based on the types and amount of data available. The differences between these analysis process will be explained and outlined by looking at three bolide events, all of which were large enough to produce meteorites. The first example is an ideal event - a bright meteor that occurred over NASA's All Sky Camera Network on August 2, 2014. With clear video of the event from various angles, a high-accuracy trajectory, beginning and end heights, orbit and approximate brightness/size of the event are able to be found very quickly using custom software. The bolide had the potential to have dropped meteorites, so dark flight analysis and modeling was performed, allowing potential fall locations to be mapped as a function of meteorite mass. The second case study was a bright bolide that occurred November 3, 2014 over West Virginia. This was just north of the NASA southeastern all-sky network, and just south of the Ohio-Pennsylvania network. This case study showcases the MEO's ability to use social media and various internet sources to locate videos of the event from obscure sources (including the Washington Monument) for anything that will permit a determination of a basic trajectory and fireball light curve The third case study will highlight the ability to use doppler weather radar in helping locate meteorites, which enable a definitive classification of the impactor. The input data and analysis steps differ for each case study, but the goals remain the same - a trajectory, orbit, and mass estimate for the bolide within hours of the event, and, for events with a high probability of producing meteorites, a location of the strewn field within a day.

Blaauw, Rhiannon C.↗

DOE OSTI2025

From PINNs to PIKANs: recent advances in physics-informed machine learning

Physics-Informed Neural Networks (PINNs) have emerged as a key tool in Scientific Machine Learning since their introduction in 2017, enabling the efficient solution of ordinary and partial differential equations using sparse measurements. Over the past few years, significant advancements have been made in the training and optimization of PINNs, covering aspects such as network architectures, adaptive refinement, domain decomposition, and the use of adaptive weights and activation functions. A notable recent development is the Physics-Informed Kolmogorov-Arnold Networks (PIKANS), which leverage a representation model originally proposed by Kolmogorov in 1957, offering a promising alternative to traditional PINNs. In this review, we provide a comprehensive overview of the latest advancements in PINNs, focusing on improvements in network design, feature expansion, optimization techniques, uncertainty quantification, and theoretical insights. We also survey key applications across a range of fields, including biomedicine, fluid and solid mechanics, geophysics, dynamical systems, heat transfer, chemical engineering, and beyond. Lastly, we review computational frameworks and software tools developed by both academia and industry to support PINN research and applications.

Kolmogorov-Arnold networks↗

NASA NTRS2004

Automated Euler and Navier-Stokes Database Generation for a Glide-Back Booster

The past two decades have seen a sustained increase in the use of high fidelity Computational Fluid Dynamics (CFD) in basic research, aircraft design, and the analysis of post-design issues. As the fidelity of a CFD method increases, the number of cases that can be readily and affordably computed greatly diminishes. However, computer speeds now exceed 2 GHz, hundreds of processors are currently available and more affordable, and advances in parallel CFD algorithms scale more readily with large numbers of processors. All of these factors make it feasible to compute thousands of high fidelity cases. However, there still remains the overwhelming task of monitoring the solution process. This paper presents an approach to automate the CFD solution process. A new software tool, AeroDB, is used to compute thousands of Euler and Navier-Stokes solutions for a 2nd generation glide-back booster in one week. The solution process exploits a common job-submission grid environment, the NASA Information Power Grid (IPG), using 13 computers located at 4 different geographical sites. Process automation and web-based access to a MySql database greatly reduces the user workload, removing much of the tedium and tendency for user input errors. The AeroDB framework is shown. The user submits/deletes jobs, monitors AeroDB's progress, and retrieves data and plots via a web portal. Once a job is in the database, a job launcher uses an IPG resource broker to decide which computers are best suited to run the job. Job/code requirements, the number of CPUs free on a remote system, and queue lengths are some of the parameters the broker takes into account. The Globus software provides secure services for user authentication, remote shell execution, and secure file transfers over an open network. AeroDB automatically decides when a job is completed. Currently, the Cart3D unstructured flow solver is used for the Euler equations, and the Overflow structured overset flow solver is used for the Navier-Stokes equations. Other codes can be readily included into the AeroDB framework.

Chaderjian, Neal M.↗

NASA NTRS1996

User Interface Developed for Controls/CFD Interdisciplinary Research

The NASA Lewis Research Center, in conjunction with the University of Akron, is developing analytical methods and software tools to create a cross-discipline "bridge" between controls and computational fluid dynamics (CFD) technologies. Traditionally, the controls analyst has used simulations based on large lumping techniques to generate low-order linear models convenient for designing propulsion system controls. For complex, high-speed vehicles such as the High Speed Civil Transport (HSCT), simulations based on CFD methods are required to capture the relevant flow physics. The use of CFD should also help reduce the development time and costs associated with experimentally tuning the control system. The initial application for this research is the High Speed Civil Transport inlet control problem. A major aspect of this research is the development of a controls/CFD interface for non-CFD experts, to facilitate the interactive operation of CFD simulations and the extraction of reduced-order, time-accurate models from CFD results. A distributed computing approach for implementing the interface is being explored. Software being developed as part of the Integrated CFD and Experiments (ICE) project provides the basis for the operating environment, including run-time displays and information (data base) management. Message-passing software is used to communicate between the ICE system and the CFD simulation, which can reside on distributed, parallel computing systems. Initially, the one-dimensional Large-Perturbation Inlet (LAPIN) code is being used to simulate a High Speed Civil Transport type inlet. LAPIN can model real supersonic inlet features, including bleeds, bypasses, and variable geometry, such as translating or variable-ramp-angle centerbodies. Work is in progress to use parallel versions of the multidimensional NPARC code.

Source record↗

DOE OSTI2025

Control Strategies and Validation in the Hybrid Optimization and Performance Platform (HOPP)

The Hybrid Optimization and Performance Platform (HOPP) is a tool that simulates hybrid power plants in various configurations, and also calculates the financial feasibility of these plants. This report outlines an overview of HOPP and the energy storage dispatch strategies available. It then presents three case studies which demonstrate different applications of HOPP. The first case looks at the profitability of hybrid power plants in different locations in the USA. The second case examines the availability of hybrid power plants to provide energy reliability services. The third case presents a plant that produces both hydrogen and electricity, and demonstrates a dispatch strategy that chooses the most profitable energy vector based on price signals. The next section shows the validation of HOPP on operational data, using data from both unit-scale and utility-scale power plants. This validation process demonstrated that HOPP can simulate the power output of both wind and solar PV plants at both scales with comparable fidelity to an existing commercial software tool. Finally, HOPP is applied in a field test which applies an optimal dispatch strategy to a physical battery in a unit-scale hybrid plant at NREL. HOPP's optimal dispatch strategy, applied in a real-world setting, improved this hybrid plant's ability to meet a load signal while minimizing operational costs.

14 SOLAR ENERGY↗

DOE OSTI2014

Tools for Accurate and Efficient Analysis of Complex Evolutionary Mechanisms in Microbial Genomes (Final Report)

I proposed to develop computationally efficient tools for accurate detection and reconstruction of microbes' complex evolutionary mechanisms, thus enabling rapid and accurate annotation, analysis and understanding of their genomes. To achieve this goal, I proposed to address three aspects. (1) Mathematical modeling. A major challenge facing the accurate detection of HGT is that of distinguishing between these two events on the one hand and other events that have similar "effects." I proposed to develop a novel mathematical approach for distinguishing among these events. Further, I proposed to develop a set of novel optimization criteria for the evolutionary analysis of microbial genomes in the presence of these complex evolutionary events. (2) Algorithm design. In this aspect of the project, I proposed to develop an array of efficient and accurate algorithms for analyzing microbial genomes based on the formulated optimization criteria. Further, I proposed to test the viability of the criteria and the accuracy of the algorithms in an experimental setting using both synthetic as well as biological data. (3) Software development. I proposed the final outcome to be a suite of software tools which implements the mathematical models as well as the algorithms developed.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2023

NASA GRC ICME Schema for Materials Data Management: An Executive Summary

Integrated Computational Materials Engineering (ICME) has received a growing emphasis in attention due its potential impact on rapid material design, reduction in cost and time to market for new applications, and the promise of ‘fit-for-purpose’ materials coupled with recent advances in high performance computing and material characterization tools. However, for an organization to implement ICME practices for material discovery and design, a series of both technical and cultural challenges must be overcome to foster an environment that enables efficient, traceable, and predictive multiscale simulations of material behavior to enable virtual design of materials. In 2016, NASA sponsored a 2040 Vision study to define the potential 25-year future state required for integrated multiscale modeling of materials and systems to improve both the associated time and cost for aerospace and aeronautical innovation. The study envisions a cyber-physical-social ecosystem of experimentally validated computational models, tools, and techniques, along with the associated digital tapestry, that can enable rapid, optimized, ‘fit-for-purpose’ design of materials, components, and systems. A key requirement for such an ecosystem is the development of a robust information management system for materials across their full lifecycle, including material pedigree, experimental (real) and virtual (simulation) data, developed material models, and the implementation of models in engineering applications, such that process-structure-property-performance relationships can be established, thereby enabling the virtual design and optimization of materials. Such an information management system must be able to effectively capture: i) material information at each length scale; ii) test data and analysis; iii) associated material models; and iv) material and model deployment in engineering applications. These systems must also provide traceability between experimental and virtual representations of the material to ensure, when appropriate, the material digital twin is maintained. Additionally, this robust material information management system must be able to seamlessly connect with both commercial and an organization’s in-house software tools, be they analysis tools, other material databases, product lifecycle management (PLM) or simulation data management (SDM) tools, etc., such that automation of the design and analysis of a material across multiple length scales is possible. In this paper, an executive summary of the NASA GRC ICME Schema for materials information management is presented. The database best practices and schema design philosophy specifically for ICME materials data management and an overview description of each element in the schema is given, along with its associated role in an ICME workflow. Additionally, auxiliary tools that interact with the database and provide judicious automation with regards to importing, exporting, and analyzing materials data are presented. Such tools are critical to an ICME ecosystem, not only for their role in enabling optimization, but also in relieving users of tedious manual tasks, thus helping to promote adoption and combat the cultural challenges organizations face in enabling ICME.

Materials↗