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DOE OSTI2026

Associated Particle Imaging of Neutron Inelastic Scatter: 3-D Reconstruction, Capabilities, and Challenges

Associated particle imaging (API) offers unique advantages for 3-D imaging of neutron inelastic scatter, including single-view tomographic imaging and data acquisition when access is limited to only one side of the interrogated object. However, widespread adoption of neutron inelastic scatter imaging has been impeded by several inherent challenges, most prominently spatial resolution, self-attenuation, and statistical noise. Here, in this work, the capabilities and challenges of neutron inelastic scatter imaging are investigated. Instead of focusing on a single imaging application, we identify imaging principles that hold for various neutron inelastic scatter imaging techniques. The primary challenges for 3-D imaging are characterized. The inherent spatial resolution in the time-of-flight (TOF) dimension is derived based on the known system timing resolution and scan geometry. Three reconstruction algorithms are described and demonstrated, including the introduction of modern iterative reconstruction incorporating a physics-based system model. Simulation is leveraged to demonstrate imaging capability with varying coincidence count levels and system timing resolution. An example of measured data with both back-scatter and forward-scatter detector positioning is presented. System design characteristics and their effects on image quality are identified. The imaging framework presented in this article has the potential to facilitate growth of 3-D neutron inelastic scatter API by identifying applications that are a good match for the technique and by targeting system development resources toward the requirements of a specific imaging task.

Associated particle imaging (API)↗

NASA NTRS2018

Accessing Data Stored in Amazon S3 Using the Hyrax OPeNDAP Server

For three years we have been investigating data storage and retrieval in the Amazon Cloud, striving to optimize both storage structures and (cache-enhanced retrieval processes. These optimizations are hidden from data users, who simply employ the Data Access Protocol (DAP), a popular, Web-based Application Programmer Interface (API) developed by OPeNDAP. We present our collected findings and their realization in the Hyrax data server. Specific techniques include caching data on spinning disk; accessing sharded data in place; optimizing the organizational structures for data within the flat key-value space of Simple Storage Service (S3); and employing an API extension that permits simultaneous operations on many datasets in a single request.

Data access↗

NASA NTRSDate not supplied

Development of Improved Thermal Analysis Capabilities at the NASA Goddard Space Flight Center

Goddard Space Flight Center (GSFC) has been developing a framework of additional analysis capabilities to aid in the verification, development, and execution of thermal models using the OpenTD Application Programming Interface (API). This paper provides a brief overview of the data structures, properties, methods, and relationships between the objects accessible through the current API and describes some of the algorithms necessary to implement the desired functions at GSFC. Some example code snippets are also provided to aid potential users in the development of their own utilities. Following the overview are descriptions and algorithm methodologies of the new capabilities added to the GSFC framework, including: a new PI heater/controller approach for improved steady state predictions, selective copying of symbol over-rides from one source CaseSet to destination CaseSet(s), comparison of submodel object counts between a source and destination model to verify model integration, comparison of thermo-optical and thermo-physical properties between models, and improved display of extracted thermo-optical and thermo-physical properties for documentation.

ThermalDesktop↗

NASA NTRSDate not supplied

Development of Improved Thermal Analysis Capabilities at the NASA Goddard Space Flight Center

ThermalDesktop, API, v6.2, OpenTD↗

DOE OSTI2023

Orthogonal Gelations to Synthesize Core–Shell Hydrogels Loaded with Nanoemulsion‐Templated Drug Nanoparticles for Versatile Oral Drug Delivery

Hydrophobic active pharmaceutical ingredients (APIs) are ubiquitous in the drug development pipeline, but their poor bioavailability often prevents their translation into drug products. Industrial processes to formulate hydrophobic APIs are expensive, difficult to optimize, and not flexible enough to incorporate customizable drug release profiles into drug products. Here, a novel, dual-responsive gelation process that exploits orthogonal thermo-responsive and ion-responsive gelations is introduced. This one-step “dual gelation” synthesizes core–shell (methylcellulose-alginate) hydrogel particles and encapsulates drug-laden nanoemulsions in the hydrogel matrices. In situ crystallization templates drug nanocrystals inside the polymeric core, while a kinetically stable amorphous solid dispersion is templated in the shell. Drug release is explored as a function of particle geometry, and programmable release is demonstrated for various therapeutic applications including delayed pulsatile release and sequential release of a model fixed-dose combination drug product of ibuprofen and fenofibrate. Independent control over drug loading between the shell and the core is demonstrated. This formulation approach is shown to be a flexible process to develop drug products with biocompatible materials, facile synthesis, and precise drug release performance. This work suggests and applies a novel method to leverage orthogonal gel chemistries to generate functional core–shell hydrogel particles.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

HIPLZ: Enabling performance portability for exascale systems

While heterogeneous computing has emerged as a dominant trend in current and future High-Performance Computing (HPC) systems, it is also widely recognized that this shift has led to increased software complexity due to a proliferation of programming systems for different heterogeneous processors. One such example is the Heterogeneous-Compute Interface for Portability from AMD (HIP ), which is composed of a C Runtime API and C++ Kernel Language. Many HPC applications will likely use HIP on future exascale systems (e.g., Frontier and El Capitan), but HIP currently only targets AMD and NVIDIA processors. This limitation creates challenges for users who would also like to run their applications on exascale systems based on other architectures (e.g., Aurora, which is based on Intel hardware) that are currently not targeted by HIP . In this paper, we introduce the design and implementation of HIPLZ , a compiler and runtime system that uses the Intel Level Zero API to support HIP on Intel GPU architectures. We discuss the design of HIPLZ , derived from HIPCL (an implementation of HIP on top of OpenCL ), and portability issues that occur from using the Level Zero runtime as a backend. We evaluate our implementation by running several performance benchmarks and mini-apps written in HIP on Intel architectures using HIPLZ . Our results show that this approach provides competitive performance relative to Intel's OpenCL implementations on Intel Gen9 and UHD Graphics 770 GPUs, while providing good coverage of features needed by HPC applications. Overall, this approach is a promising demonstration of enabling performance portability for exascale systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Jay : A software framework for prototyping and evaluating offloading applications in hybrid edge clouds

Abstract We present Jay , a software framework for offloading applications in hybrid edge clouds. Jay provides an API, services, and tools that enable mobile application developers to implement, instrument, and evaluate offloading applications using configurable cloud topologies, offloading strategies, and job types. We start by presenting Jay 's job model and the concrete architecture of the framework. We then present the programming API with several examples of customization. Then, we turn to the description of the internal implementation of Jay instances and their components. Finally, we describe the Jay Workbench, a tool that allows the setup, execution, and reproduction of experiments with networks of hosts with different resource capabilities organized with specific topologies. The complete source code for the framework and workbench is provided in a GitHub repository.

Silva, Joaquim↗

DOE OSTI2025

Bridging paradigms: Designing for HPC-Quantum convergence

Here, this paper presents a comprehensive software stack architecture for integrating quantum computing (QC) capabilities with High-Performance Computing (HPC) environments. While quantum computers show promise as specialized accelerators for scientific computing, their effective integration with classical HPC systems presents significant technical challenges. We propose a hardware-agnostic software framework that supports both current noisy intermediate-scale quantum devices and future fault-tolerant quantum computers, while maintaining compatibility with existing HPC workflows. The architecture includes a quantum gateway interface, standardized APIs for resource management, and robust scheduling mechanisms to handle both simultaneous and interleaved quantum–classical workloads. Key innovations include: (1) a unified resource management system that efficiently coordinates quantum and classical resources, (2) a flexible quantum programming interface that abstracts hardware-specific details, (3) A Quantum Platform Manager API that simplifies the integration of various quantum hardware systems, and (4) a comprehensive tool chain for quantum circuit optimization and execution. We demonstrate our architecture through implementation of quantum–classical algorithms, including the variational quantum linear solver, showcasing the framework’s ability to handle complex hybrid workflows while maximizing resource utilization. This work provides a foundational blueprint for integrating QC capabilities into existing HPC infrastructures, addressing critical challenges in resource management, job scheduling, and efficient data movement between classical and quantum resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Tausch: A halo exchange library for large heterogeneous computing systems using MPI, OpenCL, and CUDA

Exchanging halo data is a common task in modern scientific computing applications and efficient handling of this operation is critical for the performance of the overall simulation. Tausch is a novel header-only library that provides a simple API for efficiently handling these types of data movements. Tausch supports both simple CPU-only systems, but also more complex heterogeneous systems with both CPUs and GPUs. It currently supports both OpenCL and CUDA for communicating with GPGPU devices, and allows for communication between GPGPUs and CPUs. The API allows for drop-in replacement in existing codes and can be used for the communication layer in new codes. This paper provides an overview of the approach taken in Tausch, and a performance analysis that demonstrates expected and achieved performance. Here, we highlight the ease of use and performance with three applications: First Tausch is compared to the halo exchange framework from two Mantevo applications, HPCCG and miniFE, and then it is used to replace a legacy halo exchange library in the flexible multigrid solver framework Cedar.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Aminobenzoic Acid Derivatives Obstruct Induced Fit in the Catalytic Center of the Ribosome

The Escherichia coli (E. coli) ribosome can incorporate a variety of non-l-α-amino acid monomers into polypeptide chains in vitro but with poor efficiency. Although these monomers span a diverse set of compounds, there exists no high-resolution structural information regarding their positioning within the catalytic center of the ribosome, the peptidyl transferase center (PTC). Thus, details regarding the mechanism of amide bond formation and the structural basis for differences and defects in incorporation efficiency remain unknown. Within a set of three aminobenzoic acid derivatives–3-aminopyridine-4-carboxylic acid (Apy), ortho-aminobenzoic acid (oABZ), and meta-aminobenzoic acid (mABZ)–the ribosome incorporates Apy into polypeptide chains with the highest efficiency, followed by oABZ and then mABZ, a trend that does not track with the nucleophilicity of the reactive amines. Here, we report high-resolution cryo-EM structures of the ribosome with each of these three aminobenzoic acid derivatives charged on tRNA bound in the aminoacyl-tRNA site (A-site). The structures reveal how the aromatic ring of each monomer sterically blocks the positioning of nucleotide U2506, thereby preventing rearrangement of nucleotide U2585 and the resulting induced fit in the PTC required for efficient amide bond formation. They also reveal disruptions to the bound water network that is believed to facilitate formation and breakdown of the tetrahedral intermediate. Together, the cryo-EM structures reported here provide a mechanistic rationale for differences in reactivity of aminobenzoic acid derivatives relative to l-α-amino acids and each other and identify stereochemical constraints on the size and geometry of non-monomers that can be accepted efficiently by wild-type ribosomes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Surface reaction for efficient and stable inverted perovskite solar cells

We report perovskite solar cells (PSCs) with an inverted structure (often referred to as the p-i-n architecture) are attractive for future commercialization due to their easily scalable fabrication, reliable operation, and compatibility with a wide range of perovskite-based tandem device architectures. However, the power conversion efficiency (PCE) of p-i-n PSCs falls behind n-i-p (or normal) structure counterparts. This large performance gap could undermine efforts to adopt p-i-n architectures, despite their other advantages. Given the remarkable advances in perovskite bulk materials optimization over the past decade, interface engineering has become the most important strategy to push PSC performance to its limit. Here, we report a reactive surface engineering approach based on a simple post-growth treatment of 3-(Aminomethyl)pyridine (3-APy) on top of a perovskite thin film. First, the 3-APy molecule selectively reacts with surface FA+, reducing perovskite surface roughness and surface potential fluctuations associated with surface steps/terraces. Second, the reaction product on the perovskite surface decreases the formation energy of charged iodine-vacancies, leading to effective n-type doping with a reduced work function in the surface region. With this reactive surface engineering, the resulting p-i-n PSCs obtained a PCE over 25%, along with retaining 87% of the initial PCE after over 2400 h of one-sun operation at about 55 degrees C in air.

14 SOLAR ENERGY↗

DOE OSTI2024

ROOT’s RNTuple I/O Subsystem: The Path to Production

The RNTuple I/O subsystem is ROOT’s future event data file format and access API. It is driven by the expected data volume increase at upcoming HEP experiments, e.g. at the HL-LHC, and recent opportunities in the storage hardware and software landscape such as NVMe drives and distributed object stores. RNTuple is a redesign of the TTree binary format and API and has shown to deliver substantially faster data throughput and better data compression both compared to TTree and to industry standard formats. In order to let HENP computing workflows benefit from RNTuple’s superior performance, however, the I/O stack needs to connect efficiently to the rest of the ecosystem, from grid storage to (distributed) analysis frameworks to (multithreaded) experiment frameworks for reconstruction and ntuple derivation. With the RNTuple binary format soon arriving at its first production release, we present RNTuple’s feature set, integration efforts, and its performance impact on the time-to-solution. We show the latest performance figures of RDataFrame analysis code of realistic complexity, comparing RNTuple and TTree as data sources. We discuss RNTuple’s approach to functionality critical to the HENP I/O (such as multithreaded writes, fast data merging, schema evolution) and we provide an outlook on the road to its use in production.

Blomer, Jakob↗

DOE OSTI2025

dCache project status and update

The dCache project delivers an open-source, massively scalable, distributed storage system deployed internationally to satisfy today’s scientists’ ever-demanding storage requirements. Its multifaceted approach supports different use cases with the same storage, from high throughput data ingest, data sharing over wide area networks, efficient access from HPC clusters, and longterm data persistence on tertiary storage. Even though dCache was initially developed for HEP experiments, today, it is used by various scientific communities, including astrophysics, biomed, and life science, each with their specific requirements. To match the needs of these new communities and keep up with the scaling demands of existing experiments, dCache is permanently evolving. With this contribution, we would like to highlight the recent developments in dCache regarding integration with CERN Tape Archive (CTA), advanced metadata handling, token-based authorization support, bulk API for QoS transitions, REST API to control interaction with the tape system, and future development directions.

Mkrtchyan, Tigran [DESY]↗

DOE OSTI2021

An all-digital associated particle imaging system for the 3D determination of isotopic distributions

Associated particle imaging (API) is a non-destructive nuclear technique for the 3D determination of isotopic distributions. By detecting the alpha particle associated with the emitted neutron in the deuterium–tritium fusion reaction with a position- and time-resolving detector, the direction of the 14.1 MeV neutron and its time of emission can be determined. Employing this method, isotope characteristic gamma rays emitted in inelastic neutron scattering events can be correlated with the neutron interaction location. Here, an API system consisting of a sealed-type neutron generator, gamma detectors, and a position-sensitive alpha detector was designed, constructed, and characterized. The system was tested with common soil elements and shown to be sensitive to 12 C, 16 O, 28 Si, 27 Al, and 56 Fe. New aspects of our approach are the use of a yttrium–aluminum–perovskite scintillator, using a sapphire window instead of a fiber-optic faceplate for light transport to the photomultiplier, and the all-digital data acquisition system. We present a description of the system with simulations and experimental results that show a position resolution on the alpha detector of 1 mm, a depth resolution using a LaBr 3 detector of 6.2 cm, and an angular resolution of 4.5°. Additionally, we present single-element gamma response measurements for the elements mentioned above together with a comparison to Monte Carlo simulations (MCNP6).

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Forte: A suite of advanced multireference quantum chemistry methods

Software development plays a critical role in advancing quantum chemistry, enabling the exploration of new fundamental theoretical ideas and modeling systems of ever-increasing complexity. In the past decade, the availability of quantum chemistry packages that use modular designs and provide application programming interfaces (APIs) has enabled the creation of specialized software plugins, enhancing the capabilities of the original codes. Here, the availability of well-documented APIs is particularly beneficial in the context of academic scientific software development because it reduces the entry barrier for new developers and shields them from the complexities of large software projects.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

A high-fidelity building performance simulation test bed for the development and evaluation of advanced controls

We present an open-source building performance simulation test bed, the Advanced Controls Test Bed (ACTB), that interfaces high-fidelity Spawn of EnergyPlus building models, with advanced controllers implemented in Python. Additionally, the ACTB leverages the Building Optimization Testing and Alfalfa platforms for managing simulations, providing an external clock, a representational state transfer (REST) application programming interface (API), and key performance indicators for evaluating the effectiveness of control strategies. The REST API allows the development of external controllers programmed in languages such as Python, which provides flexibility and a rich choice of scientific libraries for designing control sequences. We present three test cases based on the U.S. Department of Energy's Reference Small Office Building to demonstrate the ACTB's capabilities: (a) rule-based controls compliant with ASHRAE Guideline 36 control sequences; (b) an economic model predictive control implemented using do-mpc; and (c) a deep Q-network reinforcement learning agent implemented using OpenAI Gym.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

MINE 2.0: enhanced biochemical coverage for peak identification in untargeted metabolomics

Abstract Summary Although advances in untargeted metabolomics have made it possible to gather data on thousands of cellular metabolites in parallel, identification of novel metabolites from these datasets remains challenging. To address this need, Metabolic in silico Network Expansions (MINEs) were developed. A MINE is an expansion of known biochemistry which can be used as a list of potential structures for unannotated metabolomics peaks. Here, we present MINE 2.0, which utilizes a new set of biochemical transformation rules that covers 93% of MetaCyc reactions (compared to 25% in MINE 1.0). This results in a 17-fold increase in database size and a 40% increase in MINE database compounds matching unannotated peaks from an untargeted metabolomics dataset. MINE 2.0 is thus a significant improvement to this community resource. Availability and implementation The MINE 2.0 website can be accessed at https://minedatabase.ci.northwestern.edu. The MINE 2.0 web API documentation can be accessed at https://mine-api.readthedocs.io/en/latest/. The data and code underlying this article are available in the MINE-2.0-Paper repository at https://github.com/tyo-nu/MINE-2.0-Paper. MINE 2.0 source code can be accessed at https://github.com/tyo-nu/MINE-Database (MINE construction), https://github.com/tyo-nu/MINE-Server (backend web API) and https://github.com/tyo-nu/MINE-app (web app). Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗