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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

rustpix

rustpix is a high-performance, open-source Rust library with first-class Python bindings (via PyO3) for processing pixel-detector data in neutron imaging. It targets time-stamping detectors such as Timepix3 (TPX3) at ORNL's Spallation Neutron Source (VENUS beamline), where each detected neutron deposits charge across a cluster of pixels within a very high-rate event stream (96M+ hits/sec). rustpix parses TPX3 event data in parallel using memory-mapped I/O, offers four interchangeable clustering algorithms (ABS adjacency-based search, DBSCAN, graph/union-find connected components, and a parallel grid method), and extracts weighted, super-resolved centroids to produce neutron-event lists. A streaming architecture lets it process files larger than available memory. rustpix is distributed as a pip-installable Python package (with NumPy integration), Rust crates, a command-line tool, and an interactive GUI; it writes HDF5, Apache Arrow, and CSV; and it is designed to extend to TPX4 and other detector types. Released as open-source under the MIT License.

Zhang, Chen [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2025

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗
DOE OSTI2024

Improving the User Interface of the DeepLynx Data Warehouse

DeepLynx is an open-source ontology-based data warehouse created by INL to support the creation and life cycle of digital engineering projects, with a particular emphasis on digital twins [1]. Digital twins are systems that represent physical assets and process in a real-time digital environment [1]. Most well-known commercial data warehouses use Graphical User Interfaces (GUIs) for users to interact with their systems [3]. Limited publications have addressed the design of these interfaces and understanding of their target users. The current users and development team acknowledge the need to improve the current UI, not just for aesthetics but to improve functionality and workflow of DeepLynx. Traditional data warehouse users are developers, data scientists and business analysts [2]. DeepLynx users have a vast range of experience using data warehouses, and diverse roles, including engineers, scientists and management positions. Because there is a broader audience of target users for DeepLynx than a typical data warehouse, it is essential that DeepLynx has a useable and intuitive user interface. To achieve this the team performed human-computer interaction methods, including a Heuristic Evaluation of current UI using Neilsen’s Usability Heuristic, create personas based on current users by designing a user survey, data analysis and develop of personas. Followed by a redesign of the UI following using Neilsen’s Usability Heuristic and Norman’s Principles of Interactive Design in industry standard software Figma. Lastly a Heuristic Evaluation of new UI design, using Neilsen’s Usability Heuristic and User testing of redesign UI and have a group of users complete a Thinking Aloud Test of the new UI. Preliminary results of the Heuristic Evaluation of current UI arise issue with Consistency and Standards, Visibility of System Status, Match System and Real World and Recognition Rather than Recall. These issues were addressed in the proposed redesign by applying Neilsen’s Usability Heuristic and Norman’s Principles of Interactive Design. Next steps include formalized list of lessons learned and design implications for future publications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Developing Digital Twin Visualizations: A Methodology and Case Study on Chemical Separation Processing

As advances in digital engineering continue to push the technological boundaries, digital twin (DT) visualizations for diagnostics and safeguards advancement become much more feasible and practical. DTs generate large and complex data streams that require effective user interfaces to provide monitoring and diagnostic capabilities. Unfortunately, while these frameworks exist, there is not much research on the systematic documentation of human–computer interaction (HCI) for DT visualization. This work presents a dual-mode visualization methodology (two dimensional [2D] graphical user interface dashboard and 3D mixed reality) designed to support diagnostic tasks in DT systems and building on a validated framework and applying established HCI principles. The methodology is demonstrated through a case study of aqueous processing at Idaho National Laboratory, using experimental data from the chemical solvent extraction runs. Our interfaces display real-time alerts and monitoring to inform users of safeguards anomalies. The interfaces use immersive 3D mixed-reality visualization for further system and experiment investigation. This work demonstrates how the systematic application of HCI principles can inform DT visualization design for diagnostic and safeguards applications. While formal user evaluation studies remain as future work, this paper documents the systematic design methodology and demonstrates a proof-of-concept implementation.

3D visualization↗
DOE OSTI2025

Nanopolysaccharide Builder: A User-Friendly Tool for Atomistic Models of Polysaccharide-Based Nanostructures

Here, we introduce Nanopolysaccharide Builder (NPB), a user-friendly software tool designed to construct polysaccharide nanostructures─mainly those based on cellulose, chitin, and chitosan─using experimental data or user-defined parameters. NPB enables the generation of cellulose and chitin allomorphs with customizable biochemical topologies and also facilitates the construction of large bundles that replicate nanostructures found in biological support systems, including plant cell walls and arthropod cuticles. The software outputs atomic Cartesian coordinates in Protein Data Bank (PDB) format and also provides atom connectivity files in PSF and PARM formats, ensuring seamless integration with major molecular dynamics (MD) engines such as NAMD, CHARMM, GROMACS, AMBER, OpenMM, and LAMMPS. Built on an interactive visualization framework, NPB features a graphical user interface (GUI) and supports both macOS and Linux operating systems. By enabling detailed atomic-scale studies of polysaccharide evolution in extracellular matrices and cell walls of algae, bacteria, fungi, and plants, NPB is poised to advance AI-guided research in sustainable chemical development and biomass utilization.

Wan, Zhangmin [Univ. of British Columbia, Vancouve↗
DOE OSTI2026

OptiMX

OptiMX is a GUI-oriented program with principal aim to be an easy to use, yet comprehensive, interactive accelerator optics design and analysis tool. It was originally developed starting in the 1990s as an MS Windows centric application using the commercial Borland OWL framework. In the spring of 2014, a decision was made to port OptiM to Qt, a modern, portable and open framework. As much as possible, the original interface was preserved.While a significant amount of refactoring was required, the underlying physics has been for the most, left unchanged. The custom plots of the original application have been replaced with functional equivalents based on a stable and well-established library (qwt). With very few minor exceptions the new refactored OptiMX should be a drop-in replacement for the original OWL version.

Lebedev, ValeriA. [Joint Inst. for Nuclear Researc↗
DOE OSTI2024

Spatial-Temporal PV Hosting Capacity Estimation and Evaluation

Evaluating Photovoltaic Hosting Capacity (PVHC) is an essential step in the process of integrating solar energy into power grids, particularly when focusing on the distribution network (DN) as the primary integration target. PVHC needs to be investigated, especially in cases where the grids are unbalanced, and their operational conditions vary spatially and temporally. This motivation prompted us to propose a scalable model tailored to this application. In this paper, we applied linearization to the alternating current optimal power flow (AC-OPF) and solar inverters, transforming the original problem into a mixed-integer linear programming (MILP) problem. Additionally, we accounted for the battery energy storage system (BESS) as a time-coupling factor for calculating PVHC. We then compared the PVHC results between the IEEE-13 bus and SMART-DS San Francisco (SFO) cases and discussed the extent to which BESS can enhance the PVHC of a DN. Furthermore, we designed a web-based graphical visualization for the SFO case, enabling user interaction with raw data and simulation results on a map through a graphical user interface (GUI). In summary, our results and findings provide valuable insights for future three-phase unbalanced AC-OPF PVHC practices and their visualization.

AC-optimal power flow↗
DOE OSTI2025

Designing a User Interface for Real-Time Magnetometer Data Acquisition

The Matter-wave Atomic Gradiometer Interferometric Sensor (MAGIS-100) is a next-generation quantum sensor designed to search for ultralight dark matter and explore new frontiers in quantum mechanics. Due to the experiment s sensitivity to magnetic interference, a magnetometer trolley system was developed to scan magnetic fields along a vacuum tube. Interacting with the system required command-line inputs, creating usability challenges. To improve accessibility and streamline data acquisition, I developed a graphical user interface (GUI) using Python and the customtkinter library. The GUI supports real-time data display, state/mode switching, command execution, and CSV file management. I collaborated with another intern to integrate data visualization features into the GUI, allowing users to generate 3D plots of post-acquisition magnetic field data. In the future, I aim to fix the real-time plotting feature as it results in an unresponsive GUI.

Mendez, Milagros [DuPage Coll.]↗
DOE OSTI2025

Designing a User Interface for Real-Time Magnetometer Data Acquisition

The Matter-wave Atomic Gradiometer Interferometric Sensor (MAGIS-100) is a next-generation quantum sensor designed to search for ultralight dark matter and explore new frontiers in quantum mechanics. Due to the experiment’s sensitivity to magnetic interference, a magnetometer trolley system was developed to scan magnetic fields along a vacuum tube. Interacting with the system required command-line inputs, creating usability challenges. To improve accessibility and streamline data acquisition, I developed a graphical user interface (GUI) using Python and the customtkinter library. The GUI supports real-time data display, state/mode switching, command execution, and CSV file management. I collaborated with another intern to integrate data visualization features into the GUI, allowing users to generate 3D plots of post-acquisition magnetic field data. In the future, I aim to fix the real-time plotting feature as it results in an unresponsive GUI.

Mendez, Milagros [DuPage Coll.]↗
DOE OSTI2024

Structural and magnetic characterization of CeTa 7 ⁢O 19 and YbTa 7 ⁢ O 19 with a two-dimensional pseudospin-$\frac{1}{2}$ triangular lattice

Triangular lattice antiferromagnets are prototypes for frustrated magnetism and may potentially realize novel quantum magnetic states such as a quantum spin-liquid ground state. A recent work suggests NdTa 7 ⁢O 19 with rare-earth triangular lattice is a quantum spin-liquid candidate and highlights the large family of rare-earth heptatantalates as a framework for quantum magnetism investigation. Here, in this paper, we report the structural and magnetic characterization of CeTa 7 ⁢ O 19 and YbTa 7 ⁢ O 19 . Both compounds are isostructural to NdTa 7 ⁢O 19 with no detectable structural disorder. For CeTa 7 ⁢O 19 , the crystal field energy levels and parameters are determined by inelastic neutron scattering measurements. Based on the crystal field result, the magnetic susceptibility data could be well fitted and explained, which reveals that CeTa 7 ⁢O 19 is a highly anisotropic Ising triangular-lattice antiferromagnet (𝑔 𝑧 ⁡/𝑔 𝑥⁢𝑦 ∼ 3) with very weak exchange interaction (J ∼ 0.22 K). For YbTa 7⁢ O 19 , millimeter-sized single crystals could be grown. The anisotropic magnetization and electron spin resonance data show that YbTa 7⁢ O 19 has a contrasting in-plane magnetic anisotropy with 𝑔 𝑧 ⁡/𝑔 𝑥⁢𝑦 ∼ 0.67 similar as that of YbMgGaO 4 . The above results indicate that CeTa7⁢ O 19 and YbTa 7 ⁢O 19 with pseudospin-1/2 ground states might either be quantum spin-liquid candidate materials or find applications in adiabatic demagnetization refrigeration due to the weak exchange interaction.

Pan, Feihao↗
DOE OSTI2025

Blue Keanu: A Scientific Visualization Tool For Network Data

This software allows the user to visualize complex PCAP-ng files captured from network capture software such as Wireshark. The visualization runs in a GUI window that can be zoomed or moved to areas of interest in a waterfall type display. The user then can see an area of interest that looks different than the typical traffic visually, such as a human interaction or non-repetitive area of data. The program will tell the user the packet number and byte offset of interest for fast analysis of discrete atomic or non-random events. This is particularly useful for visualization of unknown binary format data, such as in PLC or SCADA protocols that may have human or other non-repetitive activity for further analysis, reverse engineering, or fast forensic analysis.

Durller, MichaelGeorge↗
DOE OSTI2026

Graphical User Interface for a Biasing Board for the PSEC6

The PSEC6 is an application-specific integrated circuit (ASIC) designed for a readout system for a large area picosecond photodetector (LAPPD). The PSEC6 is currently in fabrication and pending testing. The testing system for the PSEC5, the previous iteration of the ASIC, required expensive and non-portable equipment, because the ASIC needs twelve adjustable reference voltages. The new testing system consists of an low-cost, open-source, cross-platform graphical user interface (GUI), a digital system, and a biasing board. The digital system is the interface between the GUI and biasing board, and can be implemented on a microcontroller or field-programmable gate array (FPGA). The biasing board contains twelve digital-to-analog converters (DACs) that are configurable via the GUI, which gives users the ability to write voltage values to all or specific DACs. The GUI was developed in C on Linux using the widget library GTK4 and cross-compiled for Windows compatibility. I2C and SPI protocols were implemented on an Adafruit Feather ESP32-S3 microcontroller to write commands to the DACs and PSEC6. A hardware implementation of the I2C protocol is in development on an FPGA. Since LAPPDs will be used by the Accelerator Neutrino Neutron Interaction Experiment (ANNIE) at Fermilab, the PSEC6 testing system in this internship project can potentially benefit future neutrino research. The project is relevant to the Department of Energy’s microelectronics mission, because the PSEC6 is an ASIC that will handle fast time signals arriving from the detector for readout. It also provided experience with building a cross-platform user interface, practicing digital design and implementation in hardware description language (HDL), and using simulations to inform new design iterations.

Guerrero, Sasha Camila [North Central Coll.]↗
DOE OSTI2026

Graphical User Interface for a Biasing Board for the PSEC6

The PSEC6 is an application-specific integrated circuit (ASIC) designed for a readout system for a large area picosecond photodetector (LAPPD). The PSEC6 is currently in fabrication and pending testing. The testing system for the PSEC5, the previous iteration of the ASIC, required expensive and non-portable equipment, because the ASIC needs twelve adjustable reference voltages. The new testing system consists of an low-cost, open-source, cross-platform graphical user interface (GUI), a digital system, and a biasing board. The digital system is the interface between the GUI and biasing board, and can be implemented on a microcontroller or field-programmable gate array (FPGA). The biasing board contains twelve digital-to-analog converters (DACs) that are configurable via the GUI, which gives users the ability to write voltage values to all or specific DACs. The GUI was developed in C on Linux using the widget library GTK4 and cross-compiled for Windows compatibility. I2C and SPI protocols were implemented on an Adafruit Feather ESP32-S3 microcontroller to write commands to the DACs and PSEC6. A hardware implementation of the I2C protocol is in development on an FPGA. Since LAPPDs will be used by the Accelerator Neutrino Neutron Interaction Experiment (ANNIE) at Fermilab, the PSEC6 testing system in this internship project can potentially benefit future neutrino research. The project is relevant to the Department of Energy’s microelectronics mission, because the PSEC6 is an ASIC that will handle fast time signals arriving from the detector for readout. It also provided experience with building a cross-platform user interface, practicing digital design and implementation in hardware description language (HDL), and using simulations to inform new design iterations.

Guerrero, Sasha Camila [North Central Coll.]↗
DOE OSTI2025

Absence of Long-Range Magnetic Ordering in a Trirutile High-Entropy Oxide (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ

Functionalities of solid-state materials are usually considered to be dependent on their crystal structures. The limited structural types observed in the emerging high-entropy oxides put constraints on the exploration of their physical properties and potential applications. Herein, we synthesized the first high-entropy oxide in a trirutile structure, (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ , and investigated its magnetism. The phase purity and high-entropy nature were confirmed by powder Xray diffraction and energy-dispersive spectroscopy, respectively. X-ray photoelectron spectroscopy indicated divalent Mn, Co, Ni, and Cu along with trivalent Fe. Magnetic property measurements showed antiferromagnetic coupling and potential short-range magnetic ordering below ~4 K. The temperature-dependent heat capacity data measured under zero and high magnetic fields confirmed the lack of long-range magnetic ordering and a possible low-temperature phonon excitation. The discovery of the first trirutile high-entropy oxide opens a new pathway for studying the relationship between the highly disordered atomic arrangement and magnetic interaction. Furthermore, it provides a new direction for exploring the functionalities of highentropy oxides.

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

Long-range magnetic order with disordered spin orientations in a high-entropy antiferromagnet

Disorder in magnetic systems typically suppresses long-range order, promoting short-range states such as spin glasses and magnetic clusters. This is particularly prominent in high-entropy materials, characterized by the random distributions of local magnetic entities and exchange interactions. However, in rare exceptions, long-range magnetic order can persist in high-entropy systems, while the microscopic characters and underlying mechanisms remain elusive, especially the magnetic behaviors of individual elements. Here, combining neutron diffraction and resonant soft x-ray scattering, we have conducted an element-specific investigation into the magnetic order of a high-entropy honeycomb-lattice van der Waals material (Mn 1/4 Fe 1/4 Co 1/4 Ni 1/4 )PS 3 . Despite significant atomic disorder, long-range zigzag antiferromagnetic order is observed below 72 K, with all four transition-metal elements participating in a unified phase transition. However, the spin orientations of various elements are distinct, attributed to the competition between single-ion anisotropies and exchange interactions. Our findings showcase a novel form of long-range magnetic order with disordered spin orientations, which is synergically stabilized by distinct magnetic elements in a high entropy magnet, offering a new paradigm for understanding complex magnetic systems.

Shen, Yao [Chinese Academy of Sciences (CAS), Beij↗
DOE OSTI2024

MOOSE–Workbench Integration and MOOSE Meshing Capability Enhancements to Facilitate Inputs and Outputs for Multiphysics Modeling

The Multiphysics Object-Oriented Simulation Environment (MOOSE) is an open-source framework that supports many of the US Department of Energy’s (DOE’s) Nuclear Energy Advanced Modeling and Simulation (NEAMS) technical areas (TA). These TAs develop and use NEAMS physics and coupling modules in multiple ways to enable the research and development of complex physics models. In addition to the MOOSE framework, the NEAMS Workbench user interface provides a common analysis environment with user-interaction accelerators that streamline the tasks of model creation, review, execution, and output inspection. In FY 2024, objectives were realized in the MOOSE framework application development support and user-oriented improvements. Application development improvements support both developers and users with an expanded Reactor Module and Mesh System, stateful material property support for mortar contact, and customizable convergence criteria. Additionally, new user-oriented features were implemented in the MOOSE framework language server, including autocompletion snippets, definition from source and find reference navigations, and syntax overrides. Lastly, improvements were made to the input interpreter necessary to support the MOOSE language server and the NEAMS Workbench so that they can interact with syntactically incomplete user inputs. These improvements and more were intended to address stakeholder feedback and improve developer and user ability to conduct advanced nuclear energy modeling and simulation in support of DOE and industry needs.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Control simulations of many-body quantum systems by a synergism of discrete real-time learning and optimal control theory

We present a self-consistent algorithm for optimal control simulations of many-body quantum systems. The algorithm features a two-step synergism that combines discrete real-time machine learning (DRTL) with Quantum Optimal Control Theory (QOCT) using the time-dependent Schrödinger equation. Specifically, in step (1), DRTL is employed to identify a compact working space (i.e., the important portion of the Hilbert space) for the time evolution of the many-body quantum system in the presence of a control field (i.e., the initial or previously updated field), and in step (2), QOCT utilizes the DRTL-determined working space to find a newly updated control field for a chosen objective. Steps 1 and 2 are iterated until a self-consistent control objective value is reached such that the resulting optimal control field yields the same targeted objective value when the corresponding working space is systematically enlarged. Furthermore, to demonstrate this two-step self-consistent DRTL-QOCT synergistic algorithm, we perform optimal control simulations of strongly interacting 1D as well as 2D Heisenberg spin systems. In both scenarios, only a single spin (at the left end site for 1D and the upper left corner site for 2D) is driven by the time-dependent control fields to create an excitation at the opposite site as the target. It is found that, starting from all spin-down zero excitation states, the synergistic method is able to identify working spaces and convergence of the desired controlled dynamics with just a few iterations of the overall algorithm. In the cases studied, the dimensionality of the working space scales only quasi-linearly with the number of spins.

Artificial neural networks↗