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DOE OSTI2025

Computerized Assignment of Reviewers to Applicants for the Truman Fellowship

This report presents a user-friendly tool for assigning reviewers to the President Harry S. Truman Postdoctoral Fellowship applicants, replacing a previous program that required technical skills. Built with Python libraries, it organizes reviewer preferences and balances workloads, outputting five solutions as Excel files. Validation confirms its effectiveness, making it suitable for broader applications while ensuring efficient assignments without technical expertise.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Tough Errors Are no Match (TEAM): Optimizing the quantum compiler for noise resilience

This report summarizes Unitary Fund’s contributions to the Department of Energy’s TEAM project (DE-SC0020266) under Thrust 2: Quantum Programming and Compilation. The central outcomes of this work have been the development of Mitiq, an open-source Python toolkit for applying quantum error mitigation (QEM) techniques to noisy quantum programs, and the invention, benchmarking and theoretical investigation of novel QEM techniques. Additional outcomes include the development of other open source software packages for the usage, simulation and control of quantum computers.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Mojo: MLIR-based Performance-Portable HPC Science Kernels on GPUs for the Python Ecosystem

We explore the performance and portability of the novel Mojo language for scientific computing workloads on GPUs. As the first language based on the LLVM’s Multi-Level Intermediate Representation (MLIR) compiler infrastructure, Mojo aims to close performance and productivity gaps by combining Python’s interoperability and CUDA-like syntax for compile-time portable GPU programming. We target four scientific workloads: a seven-point stencil (memory-bound), BabelStream (memory-bound), miniBUDE (compute-bound), and Hartree–Fock (compute-bound with atomic operations); and compare their performance against vendor baselines on NVIDIA H100 and AMD MI300A GPUs. We show that Mojo’s performance is competitive with CUDA and HIP for memory-bound kernels, whereas gaps exist on AMD GPUs for atomic operations and for fast-math compute-bound kernels on both AMD and NVIDIA GPUs. Although the learning curve and programming requirements are still fairly low-level, Mojo can close significant gaps in the fragmented Python ecosystem in the convergence of scientific computing and AI.

Godoy, William [ORNL] (ORCID:0000000225905178)↗

DOE OSTI2024

Dataset for scientific paper "Simulated plant‑mediated oxygen input has strong impacts on fine‑scale porewater biogeochemistry and weak impacts on integrated methane fluxes in coastal wetlands", a modeling study based on field observation at the tidal salt marshes of the Parker River Estuary, Massachusetts, United States

This dataset is the raw and processed data for the paper "Simulated plant ‑ mediated oxygen input has strong impacts on fine ‑ scale porewater biogeochemistry and weak impacts on integrated methane fluxes in coastal wetlands". This study investigated how plant-mediated oxygen input affects subsurface biogeochemical reactions of organic carbon degradation and the resulting methane emissions of coastal wetlands by model simulation. We used the subsurface geochemical simulator PFLOTRAN for the modeling, which produced the simulated changes in porewater chemical substances and methane emissions over 10 days under different scenarios of plant-mediated oxygen input.Specifically, this dataset contains: 1) the input files for PFLOTRAN of all simulation runs conducted in this study. Those files are with an extension of ".in", containing information of the biogeochemical reaction network (stoichiometry, reaction rate, Monod constants, etc), fluid flow rate and oxygen concentration in the fluid which together simulated the plant-mediated oxygen input, the configuration of artificial reactions that simulated the methane fluxes, etc. The PFLOTRAN input files are text files, which can be opened by NotePad, but running these input files will require proper installation of PFLOTRAN (instruction: https://documentation.pflotran.org/user_guide/how_to/installation/installation.html). 2) the raw and processed model output from PFLOTRAN of all simulation runs, and 3) the python scripts used to process the raw model output, including random allocation of root cells, converting raw data into organized formats, calculating the methane fluxes based on the model output, data visualization, etc. The raw and processed model output from PFLOTRAN are in .spydata format, which can be viewed with Python. and 3) the python scripts for data processing and analysis are programming scripts, which can be opened with Python.This modeling work, in particular the model parameterization of root density and initial conditions of porewater concentrations of biogeochemical substances, was based on field measurements at the salt marsh of the Upper Parker River Estuary, Massachusetts, United States.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Using Parameter Sweep in WaterTAP to Analyze New Water Treatment Technologies

We describe a powerful and generalized parameter sweep tool in this report that was originally developed to analyze the performance of existing and novel water treatment models being developed in WaterTAP. Since WaterTAP is built upon IDAES and Pyomo, the parameter sweep tool can be used to systematically explore and debug the behavior of most Pyomo and IDAES numerical models. In order to enable meaningful analyses, the parameter sweep tool has been designed with the following features: 1) Model flexibility: The parameter sweep tool does not enforce any restrictions on the types of models that can be used with it. As long as a Pyomo model can be solved and the parameter is active and mutable, the tool only needs functions that describe how to run the model, the sweep parameters, and the output quantities of interest. 2) Flexible sampling: The parameter sweep tool has inbuilt functions to generate samples from a random distribution or a multidimensional Euclidean space. Furthermore, the users have to ability to supply samples generated from a tool of their choice. 3) Multiple sweep types: A user can choose from one of 3 types of parameter sweeps depending on their needs. 4) Detailed outputs: Outputs generated by the parameter sweep tool can be stored in detailed H5 file or user-friendly CSV files for post processing. 5) Parallel computing: The parameter sweep supports shared and distributed memory parallel computing to enable the use of high performance computers (HPC) for large-scale analyses. 6) Modular: The parameter sweep tool is self-contained and can easily be integrated within an outer-loop analysis or as desired by the user. 7) Ease of use: The tool is well documented and a simple sweep can be easily executed by following the online documentation in a few lines of code. We demonstrate the use of the parameter sweep tool on a simple water treatment system from the WaterTAP repository and show its parallel scaling performance on an Apple laptop and NREL's Eagle HPC. The parameter sweep tool is actively being used with models currently being developed within WaterTAP and we expect its use to grow beyond it to other IDAES and Pyomo models.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

MLtool++ package for machine learning and its applications to materials data

We are developing Mltool++ package of software programs for machine learning (ML). Given the MLtool Python code, we create a faster C++ code with the potential for parallelization. We have extracted materials data from the literature. One dataset contains melting temperatures of stoichiometric 1:1 metallic compounds XZ, composed by elements X={Al, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W} and Z={Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au}, and another contains solid-solid symmetry-breaking phase transition temperatures. We studied dependences of temperatures on composition, found several correlations, and parametrized them by analytical functions. Mltool++ package is generic and applicable to any tabulated numeric data.

Pierce M. Pettit↗

NASA NTRS2016

Station Program Note Pull Automation

Upon commencement of my internship, I was in charge of maintaining the CoFR (Certificate of Flight Readiness) Tool. The tool acquires data from existing Excel workbooks on NASA's and Boeing's databases to create a new spreadsheet listing out all the potential safety concerns for upcoming flights and software transitions. Since the application was written in Visual Basic, I had to learn a new programming language and prepare to handle any malfunctions within the program. Shortly afterwards, I was given the assignment to automate the Station Program Note (SPN) Pull process. I developed an application, in Python, that generated a GUI (Graphical User Interface) that will be used by the International Space Station Safety & Mission Assurance team here at Johnson Space Center. The application will allow its users to download online files with the click of a button, import SPN's based on three different pulls, instantly manipulate and filter spreadsheets, and compare the three sources to determine which active SPN's (Station Program Notes) must be reviewed for any upcoming flights, missions, and/or software transitions. Initially, to perform the NASA SPN pull (one of three), I had created the program to allow the user to login to a secure webpage that stores data, input specific parameters, and retrieve the desired SPN's based on their inputs. However, to avoid any conflicts with sustainment, I altered it so that the user may login and download the NASA file independently. After the user has downloaded the file with the click of a button, I defined the program to check for any outdated or pre-existing files, for successful downloads, to acquire the spreadsheet, convert it from a text file to a comma separated file and finally into an Excel spreadsheet to be filtered and later scrutinized for specific SPN numbers. Once this file has been automatically manipulated to provide only the SPN numbers that are desired, they are stored in a global variable, shown on the GUI, and transferred over to a new Excel worksheet for comparison. I managed to get my application to acquire the CSWG (Computer Safety Working Group) and the SPNWG (Space Station Working Group) SPN's with just two mouse clicks for each pull, as opposed to several from the original process. When all three pulls are performed, an Excel sheet containing all three different results will be generated for the user to compare and determine which SPN's will be presented or reviewed the following month. The experience from this internship has been spectacular. As a high school senior who will begin attending college in the fall, this internship has been both educationally and occupationally beneficial. The internship has allowed me the opportunities to learn new programming languages, effectively network with NASA personnel from a variety of departments at JSC, and allowed me to learn new professional skills and etiquette. My internship at NASA's Johnson Space Center has further motivated me to pursue a Master's degree in Software Engineering and strive for a prosperous career with NASA as a civil servant.

Delgado, Ivan↗

NASA NTRS2016

Simulation of Mission Phases

This position with the Simulation and Graphics Branch (ER7) at Johnson Space Center (JSC) provided an introduction to vehicle hardware, mission planning, and simulation design. ER7 supports engineering analysis and flight crew training by providing high-fidelity, real-time graphical simulations in the Systems Engineering Simulator (SES) lab. The primary project assigned by NASA mentor and SES lab manager, Meghan Daley, was to develop a graphical simulation of the rendezvous, proximity operations, and docking (RPOD) phases of flight. The simulation is to include a generic crew/cargo transportation vehicle and a target object in low-Earth orbit (LEO). Various capsule, winged, and lifting body vehicles as well as historical RPOD methods were evaluated during the project analysis phase. JSC core mission to support the International Space Station (ISS), Commercial Crew Program (CCP), and Human Space Flight (HSF) influenced the project specifications. The simulation is characterized as a 30 meter +V Bar and/or -R Bar approach to the target object's docking station. The ISS was selected as the target object and the international Low Impact Docking System (iLIDS) was selected as the docking mechanism. The location of the target object's docking station corresponds with the RPOD methods identified. The simulation design focuses on Guidance, Navigation, and Control (GNC) system architecture models with station keeping and telemetry data processing capabilities. The optical and inertial sensors, reaction control system thrusters, and the docking mechanism selected were based on CCP vehicle manufacturer's current and proposed technologies. A significant amount of independent study and tutorial completion was required for this project. Multiple primary source materials were accessed using the NASA Technical Report Server (NTRS) and reference textbooks were borrowed from the JSC Main Library and International Space Station Library. The Trick Simulation Environment and User Training Materials version 2013.0 release was used to complete the Trick tutorial. Multiple network privilege and repository permission requests were required in order to access previous simulation models. The project was also an introduction to computer programming and the Linux operating system. Basic C++ and Python syntax was used during the completion of the Trick tutorial. Trick's engineering analysis and Monte Carlo simulation capabilities were observed and basic space mission planning procedures were applied in the conceptual design phase. Multiple professional development opportunities were completed in addition to project duties during this internship through the System for Administration, Training, and Education Resources for NASA (SATERN). Topics include: JSC Risk Management Workshop, CCP Risk Management, Basic Radiation Safety Training, X-Ray Radiation Safety, Basic Laser Safety, JSC Export Control, ISS RISE Ambassador, Basic SharePoint 2013, Space Nutrition and Biochemistry, and JSC Personal Protective Equipment. Additionally, this internship afforded the opportunity for formal project presentation and public speaking practice. This was my first experience at a NASA center. After completing this internship I have a much clearer understanding of certain aspects of the agency's processes and procedures, as well as a deeper appreciation from spaceflight simulation design and testing. I will continue to improve my technical skills so that I may have another opportunity to return to NASA and Johnson Space Center.

Carlstrom, Nicholas Mercury↗

DOE OSTI2024

DASSH-F: Subchannel Based Thermal Analysis

The DASSH thermal analysis code is designed to rapidly allow a reactor design engineer to obtain flow rates requirements that satisfy peak temperature constraints in the domain. The advantage of using DASSH over a hand calculation is that it has a more rigorous treatment of the pin power distribution and coolant heat transfer within an assembly and between assemblies. The advantage of using DASSH over a conventional 3D subchannel code or a computational fluid dynamics code (CFD) is that it can obtain the desired solution in a matter of minutes in serial with minor computer memory needs. The DASSH methodology is virtually identical to SUPERENERGY-2 with additional functionalities taken from follow on work to SUPERENERGY-2 done at ANL in the 1980s. DASSH today is an integral component of the Argonne Fast Reactor analysis suite for reactor design work. DASSH obtains the power distribution from a coupled neutron-gamma heating calculation in GAMSOR (including DIF3D) at each time point of a companion fuel cycle analysis calculation with REBUS. The domain in DASSH assumes a hexagonal grid typical for fast reactors with much of the geometry information taken from the DIF3D model. DASSH assumes the assemblies that are loaded into each grid position are ducted to control the coolant flow. Considerable detail is given on the subchannel formulation of DASSH in this document. Much of the formulation and design of the code builds upon research done by previous authors with little new investigation. Thus the decisions made in developing the subchannel model used in DASSH have their origins over 50 years ago. Much of the heat transfer methodology in DASSH is built upon correlations for both the coolant mixing and heat transfer coefficients for pins and ducts. DASSH is thus not a rigorous treatment of a given problem, but a rapid assessment of the temperature field that has known limitations with respect to an experimental measurement or CFD calculation. The DASSH input and output are detailed along with usage of the software. The DASSH output provides tables of evaluated material properties and key coolant and pin temperature results. DASSH can create Python scripts that generate domain summary pictures. DASSH can also generate assembly temperature maps and VTK output files which allow the DASSH solution to be visualized. As the primary purpose of the DASSH software is to compute the coolant and fuel pin temperature distribution for a given model of a reactor, much of the output focus is giving the user quick summary tables needed to assess the performance of a given orifice flow specification. The present version of DASSH has a crude orifice search capability and an efficient orifice flow search capability. The flow search tries to meet user specified constraints for 1) peak 2-sigma clad midwall temperature, 2) peak coolant temperature, and 3) desired bulk outlet temperature. There are many development shortcomings in DASSH detailed in this document, but this version is functional for modern analysis needs. This document serves as the manual for the Fortran based DASSH software that was developed to replace the Python version of DASSH developed as part of the VTR program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

DistOPF: Advanced Solutions for Distribution Optimal Power Flow Analysis - DistOPF v0.2 Documentation

To achieve an affordable and reliable energy system, research on power distribution system is often focused on integration of distributed generators, energy storage solution, EV charging, smart meters, and other advanced assets that may benefit from or require more advanced control and optimization techniques. Despite this focus on advanced distribution system topics, early researchers and grid scientists often start from scratch when developing optimization programs for power distribution systems. This report introduces DistOPF, a Python package that consolidates years of research into a versatile and modular tool. DistOPF provides researchers with essential capabilities to solve distribution system Optimal Power Flow (OPF) problems using standard network models. Additionally, it offers a platform to benchmark both new and existing algorithms against established test systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

DASSH-F: Subchannel Based Thermal Analysis

The DASSH thermal analysis code is designed to rapidly allow a reactor design engineer to obtain flow rates requirements that satisfy peak temperature constraints in the domain. The advantage of using DASSH over a hand calculation is that it has a more rigorous treatment of the pin power distribution and coolant heat transfer within an assembly and between assemblies. The advantage of using DASSH over a conventional 3D subchannel code or a computational fluid dynamics code (CFD) is that it can obtain the desired solution in a matter of minutes in serial with minor computer memory needs. The DASSH methodology for pin lattice models is virtually identical to SUPERENERGY-2 with additional functionalities taken from follow on work to SUPERENERGY-2 done at ANL in the 1980s. DASSH today is an integral component of the Argonne Fast Reactor analysis suite for reactor design work. DASSH obtains the power distribution from a coupled neutron-gamma heating calculation in GAMSOR (including DIF3D) at each time point of a companion fuel cycle analysis calculation with REBUS. The domain in DASSH assumes a hexagonal grid typical for fast reactors with much of the geometry information taken from the DIF3D model. DASSH assumes the assemblies that are loaded into each grid position are ducted to control the coolant flow. The user can alternatively provide their own geometry and power profile instead of inheriting it from DIF3D. Considerable detail is given on the subchannel formulation of DASSH in this document. Much of the formulation and design of the code builds upon research done by previous authors with little new investigation. Thus the decisions made in developing the subchannel model used in DASSH have their origins over 50 years ago. Much of the heat transfer methodology in DASSH is built upon correlations for both the coolant mixing and heat transfer coefficients for pins and ducts. DASSH is thus not a rigorous treatment of a given problem, but a rapid assessment of the temperature field that has known limitations with respect to an experimental measurement or CFD calculation. The DASSH input and output are detailed along with usage of the software. The DASSH output provides tables of evaluated material properties and key coolant and pin temperature results. DASSH can create Python scripts that generate domain summary pictures. DASSH can also generate assembly temperature maps and VTK output files which allow the DASSH solution to be visualized. As the primary purpose of the DASSH software is to compute the coolant and fuel pin temperature distribution for a given model of a reactor, much of the output focus is giving the user quick summary tables needed to assess the performance of a given orifice flow specification. The present version of DASSH has a crude orifice search capability and a sufficient orifice flow search capability. The flow search tries to meet user specified constraints for 1) peak 2-sigma clad temperature, 2) peak coolant temperature, and 3) desired bulk outlet temperature. This document serves as the manual for the Fortran based DASSH software that was developed to replace the Python version of DASSH developed as part of the VTR program.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2020

Julia Programming Language Benchmark Using a Flight Simulation

Julia’s goal to provide scripting language ease-of-coding with compiled language speed is explored. The runtime speed of the relatively new Julia programming language is assessed against other commonly used languages including Python, Java, and C++. An industry-standard missile and rocket simulation, coded in multiple languages, was used as a test bench for runtime speed. All language versions of the simulation, including Julia, were coded to a highly-developed object-oriented simulation architecture tailored specifically for time-domain flight simulation. A “speed-of-coding” second-dimension is plotted against runtime for each language to portray a space that characterizes Julia’s scripting language efficiencies in the context of the other languages. With caveats, Julia runtime speed was found to be in the class of compiled or semi-compiled languages. However, some factors that affect runtime speed at the cost of ease-of-coding are shown. Julia’s built-in functionality for multi-core processing is briefly examined as a means for obtaining even faster runtime speed. The major contribution of this research to the extensive language benchmarking body-of-work is comparing Julia to other mainstream languages using a complex flight simulation as opposed to benchmarking with single algorithms.

Sells, Ray↗

NASA NTRSDate not supplied

Parallel Hybrid Turboprop Performance Modeling and Optimization

NASA’s Electrified Powertrain Flight Demonstration (EPFD) project conducts ground and flight tests of integrated Megawatt (MW) class hybrid-electric powertrain systems on regional turboprop aircraft demonstrators. To meet the increased demand for assessment of potential capabilities and benefits from these novel vehicle configurations, NASA is developing tooling and models to estimate the performance of hybridized regional turboprops. This paper covers the development of a parametrically driven performance model for a De Havilland Canada Dash 8-400 (Q400) regional turboprop integrated with a novel parallel hybrid architecture using the Gascon framework. Gascon is a modern reimplementation of the General Aviation Synthesis Program (GASP) built using the Condor mathematical modeling framework in Python. Within Gascon, a parametric representation of the parallel hybrid architecture was synthesized, which features the electric motor coupled to the power turbine. This capability allows for in-the-loop optimization of the parametric parallel hybrid architecture to characterize the mission capabilities and fuel savings of the design and determine optimal power scheduling strategies for efficient electric power management for a given mission. The study shows that a fuel savings of up to 20% can be achieved, but that increased fuel savings comes at the expense of payload capacity.

Gascon↗

NASA NTRSDate not supplied

Parallel Hybrid Turboprop Performance Modeling and Optimization

Gascon↗

NASA NTRS2007

State-Chart Autocoder

A computer program translates Unified Modeling Language (UML) representations of state charts into source code in the C, C++, and Python computing languages. ( State charts signifies graphical descriptions of states and state transitions of a spacecraft or other complex system.) The UML representations constituting the input to this program are generated by using a UML-compliant graphical design program to draw the state charts. The generated source code is consistent with the "quantum programming" approach, which is so named because it involves discrete states and state transitions that have features in common with states and state transitions in quantum mechanics. Quantum programming enables efficient implementation of state charts, suitable for real-time embedded flight software. In addition to source code, the autocoder program generates a graphical-user-interface (GUI) program that, in turn, generates a display of state transitions in response to events triggered by the user. The GUI program is wrapped around, and can be used to exercise the state-chart behavior of, the generated source code. Once the expected state-chart behavior is confirmed, the generated source code can be augmented with a software interface to the rest of the software with which the source code is required to interact.

Clark, Kenneth↗

NASA NTRSDate not supplied

Analysis and Optimization of Baseline Single Aisle Aircraft for Future Electrified Powertrain Flight Demonstrator Comparisons

The purpose of this study is to provide baseline single-aisle vehicles for future comparisons with NASA’s Electrified Powertrain Flight Demonstration (EPFD) turbofan-powered Vision Systems. State-of-the-art single-aisle transports with varying design capacities of 100 to 150 passengers are modeled using NASA Ames Research Center’s General Aviation Synthesis Program (GASP) as well as GASPy. GASPy is a modernized Python-based version of GASP built on the OpenMDAO framework to allow for future, efficient gradient-based optimization and coupled airframe-propulsion design. In order to meet projected NASA Aeronautics goals for 2035, advanced aircraft technologies must be incorporated into these vehicle systems. Methodology to parametrically infuse baseline aircraft models with advanced technologies simulating improvements in aerodynamics, structures, and propulsion systems is detailed, along with the results of technology sensitivity studies. Comparison of the baseline and advanced configurations will allow for future analysis of the benefits of future hybrid and fully electric aircraft concepts in the EPFD project, where fuel consumption and emissions will be modeled and assessed. This study has been conducted under the EPFD project to establish benchmark turbofan models and demonstrate System Analysis capabilities in multi-disciplinary aircraft design, analysis, and optimization for advanced turbofan concepts.

Carl J. Recine↗

NASA NTRS2021

Aircraft Flaps Modeling in OpenMDAO

The goal of this project was to develop a model for a single subsystem in the aerodynamics discipline, in this case the flaps of an aircraft. Flaps are high-lift devices used by planes to allow for quicker takeoffs, and slower landings. A computer-based aircraft model of the flaps of an aircraft was developed using the Python based open-source framework OpenMDAO. OpenMDAO is used to develop multi-disciplinary aircraft models using gradient-based optimization; design optimization (MDO) is concerned with solving design problems involving numerical models of complex engineering systems. There were 4 components in the model; each has input values, output variables, and equations to calculate said outputs. The variables and equations are sourced from NASA Fortran code from the 1970s, in a project called the General Aviation Synthesis Program (GASP). These variables and equations which create the model are being converted to Python for ease of use. The flaps model developed will be integrated into a larger model of a conventional aircraft’s flight phases. All subsystems of the model will first be built using the parameters of a Boeing 737 MAX-8, to validate its functionality and accuracy. Then, the aircraft model will be used for hybrid-electric research; running optimizations to improve efficiency, minimize fuel burn, and advance hybrid-electric technology in the aerospace field.

Computer-based aircraft modeling↗

DOE OSTI2026

EnergyPlus View Factor Calculation

The Python code takes EnergyPlus input files and creates input for the View3D program, executes the View3D program, then inserts the respective view factors into the EnergyPlus input file, thus streamlining the process of view factor calculation and modification of the EnergyPlus input file.

Kunwar, Niraj [Oak Ridge National Laboratory (ORNL↗