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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 487 records · Page 27

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Evolution of LIBS technology to mobile instrumentation for expediting firearm-related investigations at the laboratory and the crime scene

Gunshot residue (GSR) is one of the few forensic disciplines that lack accurate screening techniques. This study proposes using a mobile LIBS instrument to detect inorganic GSR and compares performance to a previously validated laboratory instrument. The mobile LIBS is designed with advanced configurations specifically for on-site GSR analysis, including a CMOS detector and a sampling chamber that holds up to six typical GSR collection devices with separate gas flow ports to prevent cross-contamination. A significant novelty of the portable instrument is its image magnification, which allows quick searching and visualization of GSR particle morphology. The single-particle imaging and elemental composition capability is one of a kind and offers superior confirmatory features for GSR. The mobile LIBS performance was evaluated for residues collected from the hands of shooters (100 samples) and non-shooters (200 background samples), analyzed sequentially by the mobile instrument and then the laboratory instrument. Accuracies better than 98.8% were obtained by both instruments, demonstrating their suitability for trace IGSR detection from skin specimens. Implementation of this methodology is anticipated to drastically speed up response times (i.e., from several hours per sample by standard SEM-EDS practice to a few minutes by LIBS). The screening methods can be easily incorporated into workflows to improve decision-making processes at the crime scene and laboratory settings, reduce backlogs, and improve case management.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Creating Apptainer Workflows with Docker-Compose-like Utilities

Creating Apptainer Workflows with Docker-Compose-like Utilities In this presentation, I will explore the utilization of a tool called process-compose, inspired by docker-compose, to create Apptainer-based services. This approach allows for easy deployment and management of fully containerized applications on High Performance Computing (HPC) systems without requiring elevated privileges. Benefits to the Ecosystem: By incorporating process-compose and Apptainer, I aim to address several key challenges in the HPC ecosystem: Simplified Workflow Management: Process-compose provides a user-friendly interface for defining and managing complex containerized application services, reducing the setup time and lowering the barrier to entry for new users. Enhanced Portability: Apptainer ensures that containerized applications can run consistently across different HPC environments, promoting greater portability and reducing compatibility issues. Process-compose is also a single binary that does not need to be installed by admin level users. Community Driven Solutions: This approach aligns with the goals of the High Performance Software Foundation (HPSF) to advance community-driven solutions. By sharing our experiences and insights, I hope to foster collaboration and innovation within the HPC community. Increased Productivity: The combination of process-compose and Apptainer streamlines the serve deployment process, allowing researchers and developers to focus more on their scientific work rather than the intricacies of system or service administration. Through this presentation, attendees will gain valuable insights into the practical implementation of containerized workflows on HPC systems, learn about the benefits of using process-compose and Apptainer, and understand how these tools can contribute to a more efficient HPC ecosystem.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Portable quantitative confocal Raman spectroscopy: Non-destructive approach of the carbonation chemistry and kinetics

Highlights: • Raman spectroscopy was used to monitor carbonation of portlandite • The approach was non-destructive, continuous, and performed within the material • Carbonation was identified coupling Raman spectroscopy and chemometrics • Kinetics was calculated for one portlandite thickness at different CO{sub 2}-percentages Carbonation is one major alteration process of cementitious materials. It can be monitored through several methods, all destructive. In this study, some preliminary investigations were conducted to monitor the carbonation process of pure portlandite with an in situ and non-destructive spectroscopic method. This complementary approach was motivated by a literature review indicating the benefits of Raman spectroscopy, but requiring innovative approaches for data acquisition and analysis. The material was selected to validate this spectroscopic monitoring, coupled with chemometrics tools to allowing an early detection of the carbonation reaction through a structure identified in the spectra data population. The carbonation occurred abruptly, and spectra analysis indicated the occurrence of phases synonymous of microstructural evolutions. Varying the atmospheric percentage of CO{sub 2} (0.04% - 4%) conducted to an appreciation of the kinetics of the carbonation front through the same thickness of portlandite.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Novel thermal energy storage component: Development, performance, and phase transition diagnosis

Thermal energy storage (TES) using phase change materials (PCMs) is a promising technology for capturing and storing excess thermal energy for later use. However, challenges such as poor heat transfer efficiency and a lack of modular, scalable designs have limited widespread adoption of TES in real-world applications. This study developed and evaluated modular brick-type and blade-type TES prototypes featuring an aluminum housing, an embedded serpentine coil for active or passive thermal exchange, and a cost-effective metal mesh to enhance PCM thermal conductivity. The blade-type TES achieved notable geometric efficiency, with a thickness-to-length ratio of 0.03 and a thickness-to-width ratio of 0.08, enabling highly compact and modular thermal storage suitable for space-constrained applications. The paper presents a detailed evaluation of the TES prototypes’ performance. The comparative analysis indicated that the TES prototypes provide a highly cost-effective, thermally optimized alternative for compact energy storage and load shifting. A novel diagnostic technique was also introduced: using a portable endoscope to capture real-time visualizations of PCM phase transitions inside the TES. This method provides critical insights into internal heat transfer mechanisms, identifies potential issues, and offers valuable support for optimizing the TES design and developing the control algorithm. Overall, the modular brick-type and blade-type TES designs demonstrated in this work provide a scalable, efficient, and economically viable solution for advancing TES across residential, commercial, and industrial sectors. The designs’ compact structure, enhanced thermal performance, and integrated diagnostic capabilities make them strong candidates for future deployment in energy-efficient systems.

Gao, Zhiming [ORNL] (ORCID:0000000271397995)↗

DOE OSTI2023

Single molecule insights into interfacial molecular recognition for model electrochemical DNA biosensors

Electrochemical sensors that use surface-immobilized DNA to bind analytes and transduce the binding into electrochemical signals, have the potential for rapid, specific, and sensitive detection of bioanalytes via a compact and portable platform. However, accessing the structure of these surfaces/interfaces at the relevant spatial scale (< 10 nm), which determines the interfacial interactions and ultimately sensing performance, remains an unsolved challenge. Here, we review studies that have used high resolution atomic force microscope imaging and spatial statistical analysis tools to understand crowding interactions between thiolated DNA probes immobilized on gold electrodes and how such interactions impact target binding. We also review related studies that attempt to control the nanoscale spatial arrangement of the immobilized recognition elements to optimize sensing performance. Furthermore, these efforts have led to new advances in understanding of the structure-function relationships of DNA-based electrochemical biosensors to move the field toward rational engineering of these biosensing interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Adaptive Spatially Aware I/O for Multiresolution Particle Data Layouts

Large-scale simulations on nonuniform particle distributions that evolve over time are widely used in cosmology, molecular dynamics, and engineering. Such data are often saved in an unstructured format that neither preserves spatial locality nor provides metadata for accelerating spatial or attribute subset queries, leading to poor performance of visualization tasks. Furthermore, the parallel I/O strategy used typically writes a file per process or a single shared file, neither of which is portable or scalable across different HPC systems. We present a portable technique for scalable, spatially aware adaptive aggregation that preserves spatial locality in the output. We evaluate our approach on two supercomputers, Stampede2 and Summit, and demonstrate that it outperforms prior approaches at scale, achieving up to 2.5× faster writes and reads for nonuniform distributions. Furthermore, the layout written by our method is directly suitable for visual analytics, supporting low-latency reads and attribute-based filtering with little overhead.

Usher, Will↗

DOE OSTI2024

Evolution of the SLATE linear algebra library

SLATE (Software for Linear Algebra Targeting Exascale) is a distributed, dense linear algebra library targeting both CPU-only and GPU-accelerated systems, developed over the course of the Exascale Computing Project (ECP). While it began with several documents setting out its initial design, significant design changes occurred throughout its development. In some cases, these were anticipated: an early version used a simple consistency flag that was later replaced with a full-featured consistency protocol. In other cases, performance limitations and software and hardware changes prompted a redesign. Sequential communication tasks were parallelized; host-to-host MPI calls were replaced with GPU device-to-device MPI calls; more advanced algorithms such as Communication Avoiding LU and the Random Butterfly Transform (RBT) were introduced. Early choices that turned out to be cumbersome, error prone, or inflexible have been replaced with simpler, more intuitive, or more flexible designs. Applications have been a driving force, prompting a lighter weight queue class, nonuniform tile sizes, and more flexible MPI process grids. Of paramount importance has been building a portable library that works across several different GPU architectures – AMD, Intel, and NVIDIA – while keeping a clean and maintainable codebase. Here we explore the evolving design choices and their effects, both in terms of performance and software sustainability.

Gates, Mark↗

DOE OSTI2021

High-performance carbon nanotube electronic ratchets

The rapid advancements in low-power portable/wearable electronic devices require concurrent development of technologies that can provide power without the need for bulky, heavy battery storage. Electronic ratchets, asymmetric transistor-based devices that can convert AC signals or electronic noise into DC power, have been proposed as one solution to this growing need. Here, the recent demonstration of conjugated polymer-based electronic ratchets offers a route toward lightweight, flexible power sources for portable applications. Here we demonstrate the fabrication of the first electronic ratchets where the active channel component consists of semiconducting single-walled carbon nanotubes (s-SWCNTs), which can transform electronic noise or AC signals to a stable DC current with higher output power (up to ca. 14 mW for a chemically doped device) than their polymer-based analogs. We also show that patterning of the dopant profile in the s-SWCNT channel enables reasonable power conversion performance (ca. 3.5 mW) with improved stability relative to homogeneously doped devices. Our findings demonstrate the promise for s-SWCNT electronic ratchets as energy harvesting devices for portable, low-power applications.

ENGINEERING,MATERIALS SCIENCE,NANOSCIENCE AND NANO↗

DOE OSTI2020

TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations

The encapsulation and commoditization of electronic structure arise naturally as interoperability, and the use of nontraditional compute resources (e.g., new hardware accelerators, cloud computing) remains important for the computational chemistry community. Here, we present TERACHEM CLOUD, a high-performance computing service (HPCS) that offers on-demand electronic structure calculations on both traditional HPC clusters and cloud-based hardware. The framework is designed using off-the-shelf web technologies and containerization to be extremely scalable and portable. Within the HPCS model, users can quickly develop new methods and algorithms in an interactive environment on their laptop while allowing TERACHEM CLOUD to distribute ab initio calculations across all available resources. This approach greatly increases the accessibility of hardware accelerators such as graphics processing units (GPUs) and flexibility for the development of new methods as additional electronic structure packages are integrated into the framework as alternative backends. Cost-performance analysis indicates that traditional nodes are the most cost-effective long-term solution, but commercial cloud providers offer cutting-edge hardware with competitive rates for short-term large-scale calculations. We demonstrate the power of the TERACHEM CLOUD framework by carrying out several showcase calculations, including the generation of 300,000 density functional theory energy and gradient evaluations on medium-sized organic molecules and reproducing 300 fs of nonadiabatic dynamics on the B800-B850 antenna complex in LH2, with the latter demonstration using over 50 Tesla V100 GPUs in a commercial cloud environment in 8 h for approximately $1250.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Error field detection and correction studies towards ITER operation

In magnetic fusion devices, error field (EF) sources, spurious magnetic field perturbations, need to be identified and corrected for safe and stable (disruption-free) tokamak operation. Within Work Package Tokamak Exploitation RT04, a series of studies have been carried out to test the portability of the novel non-disruptive method, designed and tested in DIII-D (Paz-Soldan et al 2022 Nucl. Fusion62 126007), and to perform an assessment of model-based EF control strategies towards their applicability in ITER. In this paper, the lessons learned, the physical mechanism behind the magnetic island healing, which relies on enhanced viscous torque that acts against the static electro-magnetic torque, and the main control achievements are reported, together with the first design of the asynchronous EF correction current/density controller for ITER.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Transforming Science Through Software: Improving While Delivering 100×

The U.S. Department of Energy (DOE) Exascale Computing Project (ECP) funded the development of new (and the transformation of important existing) applications, libraries, and tools that realized improvement in performance and capabilities of often 100 times or more on emerging exascale computers. This exceptional gain inspired the title of this special issue: Transforming Science through Software: Improving while delivering 100X. The term 100X refers to advancing capabilities in modeling, simulation, and analysis by a factor of 100 or more using some combination of new algorithms, optimization techniques, software libraries, and programming models, coupled with the next generation of hardware for high-performance computing (HPC). The papers in this issue share experiences with the practice and science of scientific software development, with an emphasis on developing a coherent, portable, and sustainable HPC software ecosystem for next-generation computational science. Finally, we hope to foster expanded community efforts related to the fundamental role of sustainable scientific software ecosystems in advancing the computing sciences.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Elucidating Sodium-Sulfur Battery Chemistry using Operando Transmission X-ray Microscopy and X-ray Absorption Spectroscopy

Room-temperature sodium-sulfur (Na-S) batteries offer a beneficial and cost-effective solution for powering modern electric grids and devices. However, Na-S batteries suffer from performance decay during battery cycling due to the sluggish kinetics and polysulfide shuttling. Revealing the conversion mechanism of the Na-S chemistry is critical to designing high-capacity and stable Na-S batteries. In this study, we employed operando X-ray microscopy and operando X-ray absorption spectroscopy to elucidate the sulfur conversion in a carbon host using an ether-based electrolyte. We reveal the structural and chemical evolution of the sulfur cathode during cycling, which results in volume expansion and the dissolution of active material, ultimately affecting the battery performance. Our work provides fundamental insight into the sulfur reaction scheme, addressing the lingering challenges before establishing inexpensive Na-S batteries for broad applications, including portable electronics and large-scale energy storage.

Jagadeesan, Sathya Narayanan [SLAC National Accele↗

DOE OSTI2021

GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering

The multitiered iterative phasing (MTIP) algorithm is used to determine the biological structures of macromolecules from fluctuation scattering data. It is an iterative algorithm that reconstructs the electron density of the sample by matching the computed fluctuation X-ray scattering data to the external observations, and by simultaneously enforcing constraints in real and Fourier space. This paper presents the first ever MTIP algorithm acceleration efforts on contemporary graphics processing units (GPUs). The Compute Unified Device Architecture (CUDA) programming model is used to accelerate the MTIP algorithm on NVIDIA GPUs. The computational performance of the CUDA-based MTIP algorithm implementation outperforms the CPU-based version by an order of magnitude. Furthermore, the Heterogeneous-Compute Interface for Portability (HIP) runtime APIs are used to demonstrate portability by accelerating the MTIP algorithm across NVIDIA and AMD GPUs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

The HPC Container Experience on the Summit Supercomputer

Containers are seeing widespread use in the world of High Performance Computing, with many HPC Centers either providing their own containerization solution or adopting existing ones like Singularity and Apptainer. The demand for containerization options come from users who want to take advantage of the portability and reproducibility containers can provide, as well as being able to build and use applications that are only distributed in container form or are otherwise unsuited to natively run in an HPC environment. The users served by the Oak Ridge Leadership Computing Facility are no exception. We go over the past and current containerization offerings at the Oak Ridge Leadership Computing Facility, mainly focusing on the Summit supercomputer. We arrive at using a combination of Podman and Singularity to allow users to build and run containers directly on Summit, without requiring external resources or hardware for any step of the process. We look at a couple of projects running on Summit that greatly benefited from being able to use containers on Summit. And we compare benchmarks running natively and in containers on Summit at different scales, observing minimal performance difference and consistent behavior across all tests.

Abraham, Subil↗

DOE OSTI2024

ChatBLAS: The First AI-Generated and Portable BLAS Library

We present ChatBLAS, the first AI-generated and portable Basic Linear Algebra Subprograms (BLAS) library on different CPU/GPU configurations. The purpose of this study is (i) to evaluate the capabilities of current large language models (LLMs) to generate a portable and HPC library for BLAS operations and (ii) to define the fundamental practices and criteria to interact with LLMs for HPC targets to elevate the trustworthiness and performance levels of the AI-generated HPC codes. The generated C/C++ codes must be highly optimized using device-specific solutions to reach high levels of performance. Additionally, these codes are very algorithm-dependent, thereby adding an extra dimension of complexity to this study. We used OpenAI’s LLM ChatGPT and focused on vector-vector BLAS level-1 operations. ChatBLAS can generate functional and correct codes, achieving high-trustworthiness levels, and can compete or even provide better performance against vendor libraries.

Valero Lara, Pedro↗

DOE OSTI2022

PETSc/TAO Users Manual: Revision 3.18

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.20)

97 MATHEMATICS AND COMPUTING↗