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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 199 records · Page 11

Progressive Hedging Decomposition for Solutions of Large-Scale Process Family Design Problems

In previous work, we have introduced a mathematical model for solving a discretized version of the process family design problem. This involves two sets of decision variables. One set selects which unit module designs are included in the process platform out of a candidate set of options; the other set determines which of these unit module designs are assigned to each variant. In this work, we exploit a parallelized Progressive Hedging (PH) algorithm to solve even larger scale design problems. PH is a well-known algorithm traditionally used to solve stochastic programming problems. While our problem is not a two-stage stochastic programming problem, the structure is similar, and it can be directly mapped to the PH approach, which we employ here to solve this deterministic optimization problem. We decompose our problem by process variant. We treat the platform unit module design variables as first-stage and the assignment of unit module designs to variants as second-stage, solving the problem using mpi-sppy. We demonstrate this approach on case studies of CC, water desalination, and refrigeration.

Stinchfield, Georgia↗

Integrating Energy-Efficient Computing with Computational Research to Accelerate Energy Technology

NREL's computational sciences center hosts the largest high performance computing (HPC) capabilities dedicated to energy research while functioning as a living laboratory for energy-efficient computing. NREL's HPC capabilities support the research needs of the Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE). In ten years of operation, HPC use in EERE-sponsored research has grown by a factor of 30, including work in electricity generation, energy efficiency, transportation, and energy system modeling. This paper analyzes this research portfolio, providing examples of individual use cases. The paper documents NREL's history of operating one of the world's most energy-efficient data centers while examining pathways to reduce economic and environmental impact beyond reduction of Power Usage Efficiency (PUE). This paper concludes by examining the unique opportunities created for accelerating improvements in data center efficiency created by combining an HPC system dedicated to energy research and a research program in energy-efficient computing.

97 MATHEMATICS AND COMPUTING↗

Assessment and Coordination of EVSE Cybersecurity Standards

Cybersecurity certification programs for Electric Vehicle Supply Equipment (EVSE) are fragmented due to no single certification covering all aspects of the device and additionally the existence of multiple programs and under different levels of regulation. These devices are also confronted by the intricate assembly of product software, firmware, and hardware. Devices contain both logical and physical interfaces. These multifaceted devices have vulnerabilities at many levels and interconnect with other potentially vulnerable systems including the electric vehicle, the cloud where data and payment information are stored, and the electric grid and electric grid equipment including utilities. Of the EVSE certification programs that are found, none are directly for the cybersecurity of EVSE. Many standards are for safety, specifically battery safety, some are cybersecurity standards for other types of equipment and can be modeled for EVSE. In specific, ISA/IEC 62443 is found to be significantly in line with EVSE security needs and will be used in future testing to certify EVSE and help guide the project to demonstrate where gaps exist, where strengths lie in the standard and how this can be used to lead the certification efforts in harmonizing EVSE cybersecurity standards. In addition, there are multiple efforts that are currently seeking to build EVSE standards or revise existing standards to address gaps. This effort is seeking to establish a cybersecurity program for EVSE that will inform customers and help increase the level of security across products and state EVSE procurements to achieve consistency across different jurisdictions.

33 ADVANCED PROPULSION SYSTEMS↗

Vibrational Signatures of Electronic Properties in Renewable-Energy Catalysis

The objective of this research program is to discover and develop new approaches for ab initio computational simulations of molecular motion. Specifically, this program aims to decipher the connection between the underlying electronic structure and the accordant molecular vibrations in reactive ions and radicals for renewable-energy purposes. Recent experimental progress in ion sources and optical spectroscopies has unearthed considerable new inner-sphere detail for these complexes, but the connection between these spectral signatures and mechanistic information often remains elusive, to the continued frustration of experimentalists. For this purpose, new anharmonic vibrational frequency methods, along with a publicly deployed software package, will be developed. Working closely with committed experimental collaborators, this conceptual and computational framework will be used to explain the results of new spectroscopy experiments, focusing specifically on the inner-shell mechanisms of renewable-energy catalysis. The oxidation half of catalytic water-splitting chemistry will be a central focus, along with fundamental studies of the manner in which strong ions and radicals activate solvent as a chemical species. The resulting products of the research program will include openly available software and algorithms for the ab initio simulation of challenging vibrational spectra, as well as critical mechanistic insight into energy-focused catalytic processes that are opaque to other existing analytical techniques.

42 ENGINEERING↗

Journey over Destination: Dynamic Sensor Placement Enhances Generalization

Reconstructing complex, high-dimensional global fields from limited data points is a challenge across various scientific and industrial domains. This is particularly important for recovering spatio-temporal fields using sensor data from, for example, laboratory-based scientific experiments, weather forecasting, or drone surveys. Given the prohibitive costs of specialized sensors and the inaccessibility of
certain regions of the domain, achieving full field coverage is typically not feasible. Therefore, the development of machine learning algorithms trained to reconstruct fields given a limited dataset is of critical importance. In this study, we introduce a general
approach that employs moving sensors to enhance data exploitation during the training of an attention based neural network, thereby improving field reconstruction. The training of sensor locations is accomplished using an end-to-end workflow, ensuring
differentiability in the interpolation of field values associated to the sensors, and is simple to implement using differentiable programming. Additionally, we have incorporated a correction mechanism to prevent sensors from entering invalid regions within the domain. We evaluated our method using two distinct datasets; the results show that our approach enhances learning, as evidenced by improved test scores.

54 ENVIRONMENTAL SCIENCES↗

COMPUTATION FLUID DYNAMICS ANALYSIS FOR GENERIC SMALL MODULAR REACTOR CONTAINMENT SEPARATE EFFECTS TEST

It is desirable for fourth-generation Small Modular Reactors to be passively cooled in standard and accident operations. Passive Containment Cooling Systems can reject heat from the containment structure, without using pumps or blowers. The targeted design containment structure is a large, domed, stainless steel, cylindrical vessel. In a postulated Design Basis Accident, steam will flash inside containment. Steam condensation occurs on the inner containment wall and transfers heat through the steel containment into a large body of water known as the annular reservoir (AR) surrounding the vessel serving as the ultimate heat sink. Natural circulation drives the flow in the AR and heat will be released to the environment by evaporation of water. Unique containment geometry requires a separate effects test (SET) facility for the verification and validation of the computer code and evaluation model development and assessment for reactor licensing efforts. In this study, STAR-CCM+, a computational fluid dynamics (CFD) code was used to inform the decision-making process on the design of the SET. The CFD simulation modeled, a two-phase turbulent flow with fluid film development and heat transfer for different containment geometries. The Reactor Excursion and Leak Analysis Program will also be used in a code-to-code verification against the CFD results.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

Tough Errors Are no Match (TEAM): Optimizing the Quantum Compiler for Noise Resilience

This report summarizes research performed under the Tough Errors Are no Match (TEAM) project. The primary focus of TEAM has been to research and develop a compilation toolbox leveraging techniques from quantum characterization and control, probabilistic programming, and approximate computing. Our goal was to develop robust protocols that can be integrated into quantum compilers to optimize and enhance the robustness of noisy computation. Here, we provide a summary of TEAM work focused on characterization and control of quantum systems.

97 MATHEMATICS AND COMPUTING↗

An Approach to Shared Research Systems

World-leading research requires state-of-the-art systems for research and innovation. Operational excellence is the key component of scientific excellence by implementing ubiquitous security, repeatable processes, streamlined policies, and reliable and robust infrastructure. Building a research environment to meet these needs is a complex and expensive task. In many cases, it can be financially advantageous for one or more programs, projects, and/or stakeholder(s) to pool resources to build a shared research system to meet common goals. However, such a system brings some unique challenges that need to be addressed. This document describes the process to mitigate these challenges by documenting how the interested parties contribute to the overall success of the system.

97 MATHEMATICS AND COMPUTING↗

Introduction to LANMAS and LAMCAS, Course #50061 [Slides]

This course is designed to offer a detailed introduction to the LAMCAS program, and the software tools used to support the Nuclear Material Control and Accountability (NMC&A) mission. The course covers the importance of NMC&A in LANL's operations, as well as its significance on a national and global scale. Completion of this course is required before an employee can access the inquiry features of the LAMCAS software.

97 MATHEMATICS AND COMPUTING↗

The U.S. Department of Energy Computational Science Graduate Fellowship, 1991-2021: Follow-Up Study Shows Major Impact on Recipients and the Scientific Workforce

Since 1991, the U.S. Department of Energy Computational Science Graduate Fellowship (DOE CSGF) has addressed DOE National Laboratory needs as well as demands in the national workforce for trained professionals in computational science and engineering. Sponsored by the Department of Energy's Office of Science and the National Nuclear Security Administration, the DOE CSGF supports doctoral students in the pursuit of novel scientific or engineering discoveries using high-performance computing (HPC) resources. To meet the program’s core requirements, recipients participate in multidisciplinary studies, carry out at least one 12-week DOE laboratory research practicum, and contribute to an annual program review where the fellows present their research for sponsor review. The Krell Institute, which as managed the fellowship on behalf of the DOE since 1997, has commissioned several follow-up studies to examine the DOE CSGF recipients’ characteristics, fellows’ outcomes and professional accomplishments, alumni’s career paths and achievements, and recipients’ impact on national priorities through research and education.

97 MATHEMATICS AND COMPUTING↗

The U.S. Department of Energy Computational Science Graduate Fellowship, 1991-2021: Follow-Up Study Shows Major Impact on Recipients and the Scientific Workforce

Since 1991, the U.S. Department of Energy Computational Science Graduate Fellowship (DOE CSGF) has addressed DOE National Laboratory needs as well as demands in the national workforce for trained professionals in computational science and engineering. Sponsored by the Department of Energy's Office of Science and the National Nuclear Security Administration, the DOE CSGF supports doctoral students in the pursuit of novel scientific or engineering discoveries using high-performance computing (HPC) resources. To meet the program’s core requirements, recipients participate in multidisciplinary studies, carry out at least one 12-week DOE laboratory research practicum, and contribute to an annual program review where the fellows present their research for sponsor review. The Krell Institute, which as managed the fellowship on behalf of the DOE since 1997, has commissioned several follow-up studies to examine the DOE CSGF recipients’ characteristics, fellows’ outcomes and professional accomplishments, alumni’s career paths and achievements, and recipients’ impact on national priorities through research and education.

97 MATHEMATICS AND COMPUTING↗

Revolutionizing Neuromorphic Computing for Science (Brochure on the 2024 ASCR Workshop on Neuromorphic Computing for Science)

The ASCR basic research needs for Neuromorphic Computing for Science workshop was held in September 2024. The workshop brochure and report aim to inform and draft a set of grand challenges for advancing the field of neuromorphic computing and developing proof of principle neuromorphic circuits applicable for High Performance Computer (HPC) acceleration for scientific discovery, and brainstorm ideas needed for a successful, robust, and world leading basic research program. The resulting priority research directions are: (1) Neuromorphic computing circuit primitives; (2) Connectivity, communication, and hardware integration; (3) Neuroscience-derived dynamics and algorithms; and (4) Ecosystem for scalable neuromorphic co-design. Breakthroughs in understanding, designing, and prototyping the circuitry and simulation capabilities for a truly neuromorphic computer are essential to enable progress in the field.

97 MATHEMATICS AND COMPUTING↗

Revolutionizing Neuromorphic Computing for Science (Report for the 2024 ASCR Workshop on Neuromorphic Computing for Science)

The ASCR basic research needs for Neuromorphic Computing for Science workshop was held in September 2024. The workshop brochure and report aim to inform and draft a set of grand challenges for advancing the field of neuromorphic computing and developing proof of principle neuromorphic circuits applicable for High Performance Computer (HPC) acceleration for scientific discovery, and brainstorm ideas needed for a successful, robust, and world leading basic research program. The resulting priority research directions are: (1) Neuromorphic computing circuit primitives; (2) Connectivity, communication, and hardware integration; (3) Neuroscience-derived dynamics and algorithms; and (4) Ecosystem for scalable neuromorphic co-design. Breakthroughs in understanding, designing, and prototyping the circuitry and simulation capabilities for a truly neuromorphic computer are essential to enable progress in the field.

97 MATHEMATICS AND COMPUTING↗

Future Generation High Performance Computing Center (FG-HPCC): RFI Technical Considerations

Lawrence Livermore National Security, LLC (LLNS) is interested in receiving information about technologies that could be available in the 2029-2030 timeframe that may serve to enable the vision for a Future Generation High Performance Computing (HPC) Center (FG-HPCC) described in this document. The future HPC Center vision has been conceived to meet the future mission needs of the Advanced Simulation and Computing (ASC) Program within the National Nuclear Security Administration (NNSA). LLNS envisions a center composed not of many independent clusters, but of heterogeneous elements accessible to users as a single system. The capabilities will be integrated to create a scalable, flexible, yet tightly coupled computing center capable of integrated HPC, AI, and cloud-like workloads.

97 MATHEMATICS AND COMPUTING↗

Field Insights: Strengthening Digital Assurance Through On-Site Network Monitoring

The accelerating deployment of digital energy infrastructure, ranging from inverter-based resources (IBRs), battery energy storage systems (BESS), to advanced grid control platforms, has brought unprecedented visibility, flexibility, and efficiency to the electric grid. However, this digital transformation also introduces new cybersecurity challenges, particularly in the form of supply chain risks and operational blind spots at the grid edge. Over the past year, the Department of Energy’s Office of Cybersecurity, Energy Security, and Emergency Response (CESER), through its Rapid Risk Assessment initiative, along with the Grid Deployment Office (GDO), through its Technical Assistance for Digital Assurance (TADA) initiative, have supported a series of on-site network engagements led by Idaho National Laboratory (INL). These engagements, conducted in partnership with asset owners across the country, have focused on identifying real-world vulnerabilities and misconfigurations in operational environments, many of which are not detectable through remote assessments or traditional compliance audits. The goal of this report is to distill key findings and lessons learned during network hunt engagements from INL’s fiscal year (FY) 2024 - 2025. It is intended to help asset owners—regardless of their participation in the program—better understand the evolving threat landscape and adopt practical measures to secure their digital energy infrastructure.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Computerized Assignment of Reviewers to Applicants for the Truman Fellowship

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

97 MATHEMATICS AND COMPUTING↗

Parallel Programming in MCNP6

Monte Carlo N-Particle (MCNP)1 is a general-purpose Monte Carlo particle transport code developed by Los Alamos National Laboratory (LANL). To efficiently handle long simulations, MCNP version 6 (MCNP6) supports parallel execution using two primary programming models: • Shared-memory task-based threading using OpenMP (Open Multi-Processing), and • Distributed-memory calculations using MPI (Message Passing Interface). The OpenMP and MPI programming models enable MCNP6 to scale from desktop systems to high-performance computing (HPC) clusters, allowing users to run MCNP in one of three parallel modes: • OpenMP-only, • MPI-only, and • Hybrid (MPI + OpenMP). The choice of parallelization mode depends on the underlying computer architecture and the characteristics of the simulation problem.

97 MATHEMATICS AND COMPUTING↗