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DOE OSTI2014

Accelerated discovery of elpasolite scintillators

Elpasolite scintillators are a large family of halides which includes compounds reported to meet the NA22 program goals of <3% energy resolution at 662 keV1. This work investigated the potential to produce quality elpasolite compounds and alloys of useful sizes at reasonable cost, through systematic experimental and computational investigation of crystal structure and properties across the composition space. Discovery was accelerated by computational methods and models developed previously to efficiently identify cubic members of the elpasolite halides, and to evaluate stability of anion and cation exchange alloys.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

14 SOLAR ENERGY↗

DOE OSTI2017

CERT TST November 2016 Visit Summary

The dozen plus presentations covered the span of the Center’s activities, including experimental progress, simulations of the experiments (both for calibration and validation), UQ analysis, nuclear data impacts, status of simulation codes, methods development, computational science progress, and plans for upcoming priorities. All three institutions comprising the Center (Texas A&M, University of Colorado Boulder, and Simon Fraser University) were represented. Center-supported students not only gave two of the oral presentations, but also highlighted their research in a number of excellent posters.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

A Review of Quantum Computing Technologies in Power System Optimization

As modern power grids increasingly integrate variable renewable generation, distributed energy resources, and energy storage systems, classical optimization techniques are facing unprecedented challenges. This review examines the emerging application of quantum computing to overcome these challenges in power system optimization, including optimal power flow (OPF), unit commitment (UC), economic dispatch (ED), and intelligent switching and topology optimization (IS-TO). Recent research has introduced various quantum methodologies—such as gate-based, annealing-based, variational algorithms, and quantum-inspired algorithms—to address the combinatorial complexity inherent in grid reconfiguration and energy management. The review summaries the quantum algorithms, quantum devices and the power system test cases, highlighting hybrid quantum–classical strategies that leverage the complementary strengths of both paradigms. Some quantum advantages have been observed, including theoretical speedup, accurate simulation results, scalable qubit usage, efficient QUBO mapping. In particular, the review emphasizes the importance of integrating quantum optimization techniques with classical control frameworks, these hybrid approaches demonstrate the potential to improve real-time grid management and operational reliability. A significant portion of the analysis is devoted to the practical limitations of current quantum devices. Present-day quantum hardware, operating in the noisy intermediate-scale quantum (NISQ) era, remains highly sensitive to noise and limited in qubit connectivity, which constrains the scale and accuracy of implemented algorithms. The review delves into specific challenges such as the need for qubit-efficient encoding techniques and error mitigation strategies that are critical for handling real-world grid optimization problems. In addition, the work draws attention to the performance discrepancies between theoretical quantum speedups and experimental validations, underscoring the importance of rigorous benchmark studies using representative power grid test cases. In summary, this review highlights both the promise and limitations of quantum computing for power system optimization. It provides a comprehensive overview of the state-of-the-art technologies, categorizes recent advancements in algorithm design, and discusses practical considerations for implementation, and serves as an informative resource on current research. Future research directions include developing robust hybrid frameworks, advancing qubit-efficient formulations, and scaling up experimental demonstrations to confirm the theoretical advantages of quantum methods in large-scale power system operations.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Impact of Fatty-Acid Labeling of Bacillus subtilis Membranes on the Cellular Lipidome and Proteome

Developing cultivation methods that yield chemically and isotopically defined fatty acid (FA) compositions within bacterial cytoplasmic membranes establishes an in vivo experimental platform to study membrane biophysics and cell membrane regulation using novel approaches. Yet before fully realizing the potential of this method, it is prudent to understand the systemic changes in cells induced by the labeling procedure itself. In this work, analysis of cellular membrane compositions was paired with proteomics to assess how the proteome changes in response to the directed incorporation of exogenous FAs into the membrane of Bacillus subtilis. Key findings from this analysis include an alteration in lipid headgroup distribution, with an increase in phosphatidylglycerol lipids and decrease in phosphatidylethanolamine lipids, possibly providing a fluidizing effect on the cell membrane in response to the induced change in membrane composition. Changes in the abundance of enzymes involved in FA biosynthesis and degradation are observed; along with changes in abundance of cell wall enzymes and isoprenoid lipid production. The observed changes may influence membrane organization, and indeed the well-known lipid raft-associated protein flotillin was found to be substantially down-regulated in the labeled cells – as was the actin-like protein MreB. Taken as a whole, this study provides a greater depth of understanding for this important cell membrane experimental platform and presents a number of new connections to be explored in regard to modulating cell membrane FA composition and its effects on lipid headgroup and raft/cytoskeletal associated proteins.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Crystal Structure and Preparation of Li7La3Zr2O12 (LLZO) Solid-State Electrolyte and Doping Impacts on the Conductivity: An Overview

As an essential part of solid-state lithium-ion batteries, solid electrolytes are receiving increasing interest. Among all solid electrolytes, garnet-type Li7La3Zr2O12 (LLZO) has proven to be one of the most promising electrolytes because of its high ionic conductivity at room temperature, low activation energy, good chemical and electrochemical stability, and wide potential window. Since the first report of LLZO, extensive research has been done in both experimental investigations and theoretical simulations aiming to improve its performance and make LLZO a feasible solid electrolyte. These include developing different methods for the synthesis of LLZO, using different crucibles and different sintering temperatures to stabilize the crystal structure, and adopting different methods of cation doping to achieve more stable LLZO with a higher ionic conductivity and lower activation energy. It also includes intensive efforts made to reveal the mechanism of Li ion movement and understand its determination of the ionic conductivity of the material through molecular dynamic simulations. Nonetheless, more insightful study is expected in order to obtain LLZO with a higher ionic conductivity at room temperature and further improve chemical and electrochemical stability, while optimal multiple doping is thought to be a feasible and promising route. This review summarizes recent progress in the investigations of crystal structure and preparation of LLZO, and the impacts of doping on the lithium ionic conductivity of LLZO.

Raju, Md Mozammal (ORCID:0000000319040523)↗

DOE OSTI2016

Testing of advanced technique for linear lattice and closed orbit correction by modeling its application for iota ring at Fermilab

Many modern and most future accelerators rely on precise configuration of lattice and trajectory. The Integrable Optics Test Accelerator (IOTA) at Fermilab that is coming to final stages of construction will be used to test advanced approaches of control over particles dynamics. Various experiments planned at IOTA require high flexibility of lattice configuration as well as high precision of lattice and closed orbit control. Dense element placement does not allow to have ideal configuration of diagnostics and correctors for all planned experiments. To overcome this limitations advanced method of lattice an beneficial for other machines. Developed algorithm is based on LOCO approach, extended with various sets of other experimental data, such as dispersion, BPM BPM phase advances, beam shape information from synchrotron light monitors, responses of closed orbit bumps to variations of focusing elements and other. Extensive modeling of corrections for a big number of random seed errors is used to illustrate benefits from developed approach.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Advances in Molecular Beam Epitaxy Growth of Ultra-Wide Bandgap Ga2O3 Based Alloys

Gallium oxide (Ga2O3) is an emerging ultra-wide bandgap semiconductor material that has attracted attention for its potential to outperform existing SiC and GaN based devices operating at high breakdown voltages and high temperature. Isovalent alloying of In and Al in Ga2O3 provides the ability to engineer bandgap energy and strain of the material. Alloying with Al increases the bandgap energy and the theoretically achievable Baliga's figure of merit, a key measure of a material's ultimate performance limits for high power switching devices. Alloying with In introduces compressive strain and can be used to counteract the tensile strain of Al incorporation. The resulting (AlxGa1-x-yIny)2O3 alloy can be lattice-matched to commercially available Ga2O3 wafers and has a tunable bandgap energy greater than that of Ga2O3, 4.76 eV. Such lattice-matched material can be grown arbitrarily thick without the detrimental effects of elastic strain and relaxation, making it suitable for high voltage diodes and transistors. However, efforts to synthesize isovalent alloys are complicated by their tendency to phase separate into corundum Al2O3 or bixbyite In2O3. Literature reports of the quaternary (AlxGa1-x-yIny)2O3 are limited to <1% unintentional indium incorporation in In-catalyzed (AlxGa1-x)2O3. The primary limitation to quaternary growth is the limited incorporation of indium at elevated growth temperatures. This limited incorporation is due to both the volatility of indium oxide and Al and Ga cation exchange reactions which replace indium in In2O3. We report on the development of a novel high-throughput molecular beam epitaxy (MBE) technique to screen the growth conditions for the ternary alloy (InyGa1-y)2O3, and the application of these findings to the first successful synthesis of phase pure monoclinic (AlxGa1-x-yIny)2O3 by MBE. By leveraging the unique sub-oxide chemistry of Ga2O3 and in-situ monitoring of crystal properties by reflection high-energy electron diffraction (RHEED), a cyclical growth and etch-back method is developed and applied to rapidly characterize the (InyGa1-y)2O3 growth space. This cyclical method provides approximately 10x increase in experimental throughput and up to 46x improvement in Ga2O3 substrate utilization. Appropriate growth conditions for monoclinic (InyGa1- y)2O3 are identified by machine learning analysis of RHEED patterns and targeted growths are characterized ex-situ to confirm improved In incorporation. These growth conditions are then combined with established (AlxGa1-x)2O3 growth conditions to grow quaternary (AlxGa1-x-yIny)2O3 with Al mole fractions ranging from 1.4% - 24.4% and In mole fractions ranging from 3.1% to 15.5%. The chemical and optical properties of the alloys are investigated by XRD, XPS, and spectroscopic ellipsometry. A lattice-matched (AlxGa1-x-yIny)2O3 alloy is examined by 4D-STEM and the chemical and physical uniformity of Al and In incorporation are discussed.

alloy↗

DOE OSTI2018

High-precision control of tracked field robots in the presence of unknown traction coefficients

Accurate steering through crop rows that avoids crop damage is one of the most important tasks for agricultural robots utilized in various field operations, such as monitoring, mechanical weeding, or spraying. In practice, varying soil conditions can result in off-track navigation due to unknown traction coefficients so that it can cause crop damage. To address this problem, this work presents the development, application, and experimental results of a real-time receding horizon estimation and control (RHEC) framework applied to a fully autonomous mobile robotic platform to increase its steering accuracy. Recent advances in cheap and fast microprocessors, as well as advances in solution methods for nonlinear optimization problems, have made nonlinear receding horizon control (RHC) and receding horizon estimation (RHE) methods suitable for field robots that require high-frequency (milliseconds) updates. A real-time RHEC framework is developed and applied to a fully autonomous mobile robotic platform designed by the authors for in-field phenotyping applications in sorghum fields. Nonlinear RHE is used to estimate constrained states and parameters, and nonlinear RHC is designed based on an adaptive system model that contains time-varying parameters. The capabilities of the real-time RHEC framework are verified experimentally, and the results show an accurate tracking performance on a bumpy and wet soil field. Finally, the mean values of the Euclidean error and required computation time of the RHEC framework are equal to 0.0423 m and 0.88 ms, respectively.

42 ENGINEERING↗

DOE OSTI2022

Development of theory and experimental operational framework for Coherent Thomson Scattering (Final Technical Report)

The research carried out explored and proved the feasibility and operational framework of a new diagnostic technique termed Coherent Thomson Scattering (CTS) for electrons in a low temperature plasma. The work is performed in collaboration with the Princeton Collaborative Research Facility (PCRF) at Princeton Plasma Physics Laboratory. The novel technique builds on an established and demonstrated single shot diagnostic method, called Coherent Rayleigh-Brillouin scattering, which has successfully been applied in neutral flows. The proposed novel four wave mixing diagnostic technique of CTS will allow for higher spatial resolution and lower detectable number densities for the electrons than conventional Thomson scattering. In this project we developed the theoretical framework for Coherent Thomson Scattering as well as the specification of the appropriate operational experimental parameters for successful CTS implementation in e.g. a low temperature plasma. Additionally, the mode of operation and the detection limits for a practical CTS experimental demonstration were explored. Ultimately, successful experimental demonstration of CTS can be seen as transformative in a multitude of plasma physics areas, since it will allow for detailed, non-perturbative measurements of electron density and temperature, previously unattainable by other measurement techniques. This project was the first successful step towards this direction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

WSEAT Shock Testing Margin Assessment Using Energy Spectra Final Report

Several programs at Sandia National Laboratories have adopted energy spectra as a metric to relate the severity of mechanical insults to structural capacity. The purpose being to gain insight into the system's capability, reliability, and to quantify the ultimate margin between the normal operating envelope and the likely system failure point -- a system margin assessment. The fundamental concern with the use of energy metrics was that the applicability domain and implementation details were not completely defined for many problems of interest. The goal of this WSEAT project was to examine that domain of applicability and work out the necessary implementation details. The goal of this project was to provide experimental validation for the energy spectra based methods in the context of margin assessment as they relate to shock environments. The extensive test results concluded that failure predictions using energy methods did not agree with failure predictions using S-N data. As a result, a modification to the energy methods was developed following the form of Basquin's equation to incorporate the power law exponent for fatigue damage. This update to the energy-based framework brings the energy based metrics into agreement with experimental data and historical S-N data.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Air-kerma strength determination of a new directional {sup 103}Pd source

Purpose: A new directional {sup 103}Pd planar source array called a CivaSheet™ has been developed by CivaTech Oncology, Inc., for potential use in low-dose-rate (LDR) brachytherapy treatments. The array consists of multiple individual polymer capsules called CivaDots, containing {sup 103}Pd and a gold shield that attenuates the radiation on one side, thus defining a hot and cold side. This novel source requires new methods to establish a source strength metric. The presence of gold material in such close proximity to the active {sup 103}Pd region causes the source spectrum to be significantly different than the energy spectra of seeds normally used in LDR brachytherapy treatments. In this investigation, the authors perform air-kerma strength (S{sub K}) measurements, develop new correction factors for these measurements based on an experimentally verified energy spectrum, and test the robustness of transferring S{sub K} to a well-type ionization chamber. Methods: S{sub K} measurements were performed with the variable-aperture free-air chamber (VAFAC) at the University of Wisconsin Medical Radiation Research Center. Subsequent measurements were then performed in a well-type ionization chamber. To realize the quantity S{sub K} from a directional source with gold material present, new methods and correction factors were considered. Updated correction factors were calculated using the MCNP 6 Monte Carlo code in order to determine S{sub K} with the presence of gold fluorescent energy lines. In addition to S{sub K} measurements, a low-energy high-purity germanium (HPGe) detector was used to experimentally verify the calculated spectrum, a sodium iodide (NaI) scintillating counter was used to verify the azimuthal and polar anisotropy, and a well-type ionization chamber was used to test the feasibility of disseminating S{sub K} values for a directional source within a cylindrically symmetric measurement volume. Results: The UW VAFAC was successfully used to measure the S{sub K} of four CivaDots with reproducibilities within 0.3%. Monte Carlo methods were used to calculate the UW VAFAC correction factors and the calculated spectrum emitted from a CivaDot was experimentally verified with HPGe detector measurements. The well-type ionization chamber showed minimal variation in response (<1.5%) as a function of source positioning angle, indicating that an American Association of Physicists in Medicine (AAPM) Accredited Dosimetry Calibration Laboratory calibrated well chamber would be a suitable device to transfer an S{sub K}-based calibration to a clinical user. S{sub K} per well-chamber ionization current ratios were consistent among the four dots measured. Additionally, the measurements and predictions of anisotropy show uniform emission within the solid angle of the VAFAC, which demonstrates the robustness of the S{sub K} measurement approach. Conclusions: This characterization of a new {sup 103}Pd directional brachytherapy source helps to establish calibration methods that could ultimately be used in the well-established AAPM Task Group 43 formalism. Monte Carlo methods accurately predict the changes in the energy spectrum caused by the fluorescent x-rays produced in the gold shield.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2015

In-situ Condition Monitoring of Components in Small Modular Reactors Using Process and Electrical Signature Analysis. Final report, volume 1. Development of experimental flow control loop, data analysis and plant monitoring

The research and development under this project was focused on the following three major objectives: Objective 1: Identification of critical in-vessel SMR components for remote monitoring and development of their low-order dynamic models, along with a simulation model of an integral pressurized water reactor (iPWR). Objective 2: Development of an experimental flow control loop with motor-driven valves and pumps, incorporating data acquisition and on-line monitoring interface. Objective 3: Development of stationary and transient signal processing methods for electrical signatures, machinery vibration, and for characterizing process variables for equipment monitoring. This objective includes the development of a data analysis toolbox. The following is a summary of the technical accomplishments under this project: - A detailed literature review of various SMR types and electrical signature analysis of motor-driven systems was completed. A bibliography of literature is provided at the end of this report. Assistance was provided by ORNL in identifying some key references. - A review of literature on pump-motor modeling and digital signal processing methods was performed. - An existing flow control loop was upgraded with new instrumentation, data acquisition hardware and software. The upgrading of the experimental loop included the installation of a new submersible pump driven by a three-phase induction motor. All the sensors were calibrated before full-scale experimental runs were performed. - MATLAB-Simulink model of a three-phase induction motor and pump system was completed. The model was used to simulate normal operation and fault conditions in the motor-pump system, and to identify changes in the electrical signatures. - A simulation model of an integral PWR (iPWR) was updated and the MATLAB-Simulink model was validated for known transients. The pump-motor model was interfaced with the iPWR model for testing the impact of primary flow perturbations (upsets) on plant parameters and the pump electrical signatures. Additionally, the reactor simulation is being used to generate normal operation data and data with instrumentation faults and process anomalies. A frequency controller was interfaced with the motor power supply in order to vary the electrical supply frequency. The experimental flow control loop was used to generate operational data under varying motor performance characteristics. Coolant leakage events were simulated by varying the bypass loop flow rate. The accuracy of motor power calculation was improved by incorporating the power factor, computed from motor current and voltage in each phase of the induction motor.- A variety of experimental runs were made for steady-state and transient pump operating conditions. Process, vibration, and electrical signatures were measured using a submersible pump with variable supply frequency. High correlation was seen between motor current and pump discharge pressure signal; similar high correlation was exhibited between pump motor power and flow rate. Wide-band analysis indicated high coherence (in the frequency domain) between motor current and vibration signals. - Wide-band operational data from a PWR were acquired from AMS Corporation and used to develop time-series models, and to estimate signal spectrum and sensor time constant. All the data were from different pressure transmitters in the system, including primary and secondary loops. These signals were pre-processed using the wavelet transform for filtering both low-frequency and high-frequency bands. This technique of signal pre-processing provides minimum distortion of the data, and results in a more optimal estimation of time constants of plant sensors using time-series modeling techniques.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Rapid simulations of hyperspectral near-field images of three-dimensional heterogeneous surfaces

The scattering-type scanning near-field optical microscope (s-SNOM) has emerged as a powerful tool for resolving nanoscale inhomogeneities in laterally heterogeneous samples. However, most analytical models used to predict the scattering near-field signals are assuming homogenous landscapes (bulk materials), resulting in inconsistencies when applied to samples with more complex configurations. In this work, we combine the point-dipole model (PDM) to the finite-element method (FEM) to account for the lateral and vertical heterogeneities while keeping the computation time manageable. Full images, spectra, or hyperspectral line profiles can be simulated by calculating the self-consistent dipole radiation demodulated at higher harmonics of the tip oscillation, mimicking real experimental procedures. Using this formalism, we clarify several important yet puzzling experimental observations in near-field images on samples with rich typography and complex material compositions, heterostructures of two-dimensional material flakes, and plasmonic antennas. The developed method serves as a basis for future investigations of nano-systems with nontrivial topography.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Structural-scale levels of development of inelastic martensitic deformation during isothermal loading of submicrocrystalline titanium nickelide in premartensitic condition

The results are presented of an experimental investigation into the regularities and mechanisms of the development of thermoelastic martensitic transformation in submicrocrystalline alloy Ti{sub 49.4}Ni{sub 50.6} with different ways of thermo-power actions using the methods of optical microscopy in situ and X-ray diffraction. The peculiarities of localization of martensite transformation at the meso- and macroscale levels in this alloy with submicrocrystalline structure are considered. Experimental data on the relay mechanism of propagation of the martensitic transformation are presented. The interrelation between the localization of the martensitic transformation on the meso-and macroscale levels and deformation behavior under isothermal loading alloy Ti{sub 49.4}Ni5{sub 0.6} in submicrocrystalline condition are shown and discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Implementation and evaluation of multi-dual mode counter-current chromatography in the CUP Modeler software

Counter-current chromatography (CCC) is a separation technique that utilizes immiscible solvent pairs as stationary and mobile phases, which imparts numerous benefits compared to solid-liquid chromatography including the ability to treat either the more-dense or less-dense solvent layer as the mobile phase. Multi-dual mode (MDM) is a CCC elution mode capable of improving the separation of closely eluting compounds by alternating upper- and lower-layer solvent flows in opposing directions within the same separation. While some effort has been made to model MDM, implementation of these models in experimental design has yet to be widely adopted. Accordingly, we further developed our previously published cell utilized partitioning (CUP) model to include MDM predictions with CCC and packaged the full suite of CUP modeling capabilities into a user-friendly, open-source tool called the CUP Modeler. The mathematical model for MDM CCC was derived and validated with experimental separation of ethyl guaiacol (EG) and ethyl phenol (EP), two compounds that co-elute in our previously demonstrated reductive catalytic fractionation (RCF) lignin monomer isolation method. The developed MDM model provided insights into the effect of multiple operating parameters - including stationary phase retention, flow rate, column efficiency, feed concentration ratio, selectivity factor, and solute distribution ratios - on the separation yields, productivity, and purities. Our model agreed with prevailing understanding of MDM but also revealed new insights including that the ideal distribution ratios for co-eluting solutes to be separated by MDM is between 1.1 and 1.5, with the lower value ideally close to 1.25. Overall, this work provides fundamental insights for MDM process design and enables broader adoption of general liquid-liquid chromatography with a new, open-source user-friendly interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

PDB-IHM: A System for Deposition, Curation, Validation, and Dissemination of Integrative Structures

Structures of many large biomolecular assemblies are now being determined using integrative approaches. In these approaches, information derived from multiple experimental and computational methods is combined to compute three-dimensional structures of multi-protein complexes and other macromolecular machines. A standalone prototype data resource for integrative structures called PDB-Dev was built, based on recommendations of the Integrative and Hybrid Methods (IHM) Task Force of the Worldwide Protein Data Bank (wwPDB). This effort included developing data standards and software tools for collecting, curating, validating, visualizing, archiving, and disseminating integrative structures that span diverse spatiotemporal scales and conformational states. Mechanisms have been created to validate integrative structures based on the experimental data underpinning them. Building upon this foundational framework, PDB-Dev has been further expanded to handle large dynamic macromolecular systems and integrative structures that combine, for example, experimental restraints with atomic coordinates computed by machine learning algorithms. Data standards and supporting tools have also been extended to capture information about biomolecular dynamics, such as conformational transitions and related kinetic data derived from biophysical methods. Recently, PDB-Dev was unified with the PDB archive and rebranded as PDB-IHM (pdb-ihm.org), further promoting FAIR (Findable, Accessible, Interoperable, and Reusable) principles of data stewardship for integrative structural biology.

IHMCIF↗

DOE OSTI2023

KiT-RT: An Extendable Framework for Radiative Transfer and Therapy

Here, in this article, we present Kinetic Transport Solver for Radiation Therapy (KiT-RT), an open-source C++-based framework for solving kinetic equations in therapy applications available at https://github.com/CSMMLab/KiT-RT . This software framework aims to provide a collection of classical deterministic solvers for unstructured meshes that allow for easy extendability. Therefore, KiT-RT is a convenient base to test new numerical methods in various applications and compare them against conventional solvers. The implementation includes spherical harmonics, minimal entropy, neural minimal entropy, and discrete ordinates methods. Solution characteristics and efficiency are presented through several test cases ranging from radiation transport to electron radiation therapy. Due to the variety of included numerical methods and easy extendability, the presented open-source code is attractive for both developers, who want a basis to build their numerical solvers, and users or application engineers, who want to gain experimental insights without directly interfering with the codebase.

97 MATHEMATICS AND COMPUTING↗