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DOE OSTI2019

Demonstrate Mobility Energy Productivity Benefit of Intelligent Electric Vehicle Infrastructure Design Using Agent-Based Models

In this project, we seek to understand the impact of EV charging availability and charging behavior on regional travel demand, as well as the reciprocal impact of travel demand on the deployment of additional EV chargers, through simulation analysis. The focus on computational efficiency and extensibility in the development of the POLARIS and BEAM agent-based simulation engines allow for the efficient extension to Electric-Vehicle Supply Equipment (EVSE) and grid interaction simulation. Simulation systems for analyzing interactions between vehicle charging and travel demand have previously been implemented, but generally involve simplified representations of traveler behavior, vehicle energy consumption or both.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2026

Symposium MT02: Statistical Mechanics-Based Computational Tools for the Study of Phase Transformation in Complex Materials (Final Report)

Symposium MT02 brought together a diverse and interdisciplinary community of scientists specializing in Statistical Mechanics-based computational modeling to investigate phase transformations in materials exhibiting complex disordered structures. As the demand for materials with extreme performance metrics grows—from aerospace components to next-generation optical fibers—the ability to predict microstructural evolution under non-equilibrium conditions has become paramount. The primary goal of this symposium was to identify, evaluate, and discuss advanced computational tools capable of designing precise manufacturing conditions to tailor material properties efficiently. By fostering a dialogue between computational theorists and experimentalists, the symposium sought to establish new protocols for predicting how processing history—such as cooling rates or strain paths—dictates the final microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2017

High-Throughput Computing on High-Performance Platforms: A Case Study

The computing systems used by LHC experiments has historically consisted of the federation of hundreds to thousands of distributed resources, ranging from small to mid-size resource. In spite of the impressive scale of the existing distributed computing solutions, the federation of small to mid-size resources will be insufficient to meet projected future demands. This paper is a case study of how the ATLAS experiment has embraced Titan -- a DOE leadership facility in conjunction with traditional distributed high- throughput computing to reach sustained production scales of approximately 52M core-hours a years. The three main contributions of this paper are: (i) a critical evaluation of design and operational considerations to support the sustained, scalable and production usage of Titan; (ii) a preliminary characterization of a next generation executor for PanDA to support new workloads and advanced execution modes; and (iii) early lessons for how current and future experimental and observational systems can be integrated with production supercomputers and other platforms in a general and extensible manner.

Oleynik, D↗

DOE OSTI2026

Knowledge gaps for neuromorphic ionic computing

BACKGROUND Neuromorphic computing, inspired by the human brain’s ability to process information efficiently, represents a transformative approach to computation. In this Review, we explore the emerging field of neuromorphic ionic computing, which leverages ionic conduction and coupling to mimic neural processes, and identify critical knowledge gaps that must be addressed to realize its full potential. A central theme of the discussion is energy efficiency, a challenge that is both a limitation and an opportunity for this technology. Although complementary metal-oxide semiconductor (CMOS)–based neuromorphic technologies have made strides in scaling to billions of neurons and are increasingly applied in artificial intelligence and numerical computing, they remain orders of magnitude behind the human brain in terms of connectivity and energy efficiency. Neuromorphic ionic computing promises to overcome these limitations by leveraging the distinct architectural and operational principles of the brain. Our brains achieve this energy efficiency by combining several key features: using the same network elements to store and process information; using an incredibly complex and massively interconnected three-dimensional (3D) network of locally active elements that enables sparsity, robustness in the presence of noise, adaptation, and life-long learning; computing at comparatively low voltage and frequency; and last, taking advantage of a plethora of ions and small molecules as information carriers. Here, we propose that ionic computing systems can take advantage of similar features to achieve substantial gains in energy efficiency. ADVANCES Since the first reports of neuromorphic ionic behavior in nanofluidic channels, we have witnessed an explosion of reports that used ionic devices to produce synaptomimetic behaviors. However, achieving the goals of ionic computing requires not only implementation of much more sophisticated device functionality but also overcoming fundamental barriers in materials science, device architecture, and system integration. Current ionic devices, even those incorporating state-of-the-art materials, still suffer from limited functionality and stability, which restrict their performance and increase energy demands. Developing new materials with enhanced ionic properties is essential to overcome these limitations. Similarly, the design of neuromorphic devices must evolve to leverage the particular advantages of ionic processes. Existing architectures often follow a single-information-carrier logic of conventional electronics or are constructed of mesoscale fluidics, failing to capitalize on the energy-efficient mechanisms inherent to ionic systems or implement the multiple-information-carrier paradigm. Current neuromorphic chips focus on large-scale networks of analog memory elements based on mechanisms such as charge trap (flash), filamentary, phase change, or spin, which are built on top of a network of artificial CMOS neurons. Although such prototype networks have achieved impressive performance, it is difficult to envision how they can implement the key features such as massive connectivity, sophisticated plasticity, adaptability, sparsity, and “multichromatic” computing. Although small-scale devices have demonstrated promising results, integrating them, maintaining energy efficiency, and implementing temperature control as systems grow in complexity and size to computationally relevant scale remain major hurdles. Furthermore, interfacing neuromorphic ionic devices with existing computing technologies presents technical and conceptual challenges that will require innovative approaches that combine insights from neuroscience, materials science, and engineering. OUTLOOK Despite these challenges, the potential impact of neuromorphic ionic computing is profound with potential applications ranging from artificial intelligence to robotics and beyond. We also argue that neuromorphic ionic computing systems should not, at least in the beginning, compete with CMOS technologies but rather should focus on applications that require extreme energy efficiency with chemical and/or biological compatibility, such as biomedical applications (for example, brain-computer interfaces), environmental monitoring, and agricultural and food applications. Ultimately, this Review highlights the crucial role of interdisciplinary collaboration in advancing the field. Neuromorphic ionic computing is not merely a technological innovation; it represents a substantial step toward sustainable computation, aligning with the growing demand for energy-conscious solutions in a world that is increasingly reliant on data and computation.

Neuromorphic↗

DOE OSTI2025

Optimization of distributed compute resources utilization in the CMS Global Pool

The CMS Submission Infrastructure is the primary system for managing computing resources for CMS workflows, including data processing, simulation, and analysis. It integrates geographically distributed resources from Grid, HPC, and cloud providers into federated pools managed by HTCondor and Glidein- WMS, for a total of around 500k CPU cores. This system dynamically manages workloads based on priorities defined by the collaboration. Additionally, CMS scheduling strategies must be flexible to handle multiple concurrent workloads while considering changing processing demands and resource availability from various providers.Efficient utilization of vast amounts of distributed compute resources is a key element for the success of the scientific programs of the LHC experiments. Optimizing the system is essential to maximize resource efficiency and fully utilize the distributed computing power. The CMS Submission Infrastructure team thus systematically investigates sources of inefficiency in workload scheduling to reduce their impact. In addition, a strategy of pilot overloading has been introduced to compensate for other inefficiency sources, thereby optimizing resource utilization and enhancing computational throughput.

Mascheroni, Marco [UC, San Diego (main)]↗

NASA NTRS2007

Efficient Implementation of an Optimal Interpolator for Large Spatial Data Sets

Scattered data interpolation is a problem of interest in numerous areas such as electronic imaging, smooth surface modeling, and computational geometry. Our motivation arises from applications in geology and mining, which often involve large scattered data sets and a demand for high accuracy. The method of choice is ordinary kriging. This is because it is a best unbiased estimator. Unfortunately, this interpolant is computationally very expensive to compute exactly. For n scattered data points, computing the value of a single interpolant involves solving a dense linear system of size roughly n x n. This is infeasible for large n. In practice, kriging is solved approximately by local approaches that are based on considering only a relatively small'number of points that lie close to the query point. There are many problems with this local approach, however. The first is that determining the proper neighborhood size is tricky, and is usually solved by ad hoc methods such as selecting a fixed number of nearest neighbors or all the points lying within a fixed radius. Such fixed neighborhood sizes may not work well for all query points, depending on local density of the point distribution. Local methods also suffer from the problem that the resulting interpolant is not continuous. Meyer showed that while kriging produces smooth continues surfaces, it has zero order continuity along its borders. Thus, at interface boundaries where the neighborhood changes, the interpolant behaves discontinuously. Therefore, it is important to consider and solve the global system for each interpolant. However, solving such large dense systems for each query point is impractical. Recently a more principled approach to approximating kriging has been proposed based on a technique called covariance tapering. The problems arise from the fact that the covariance functions that are used in kriging have global support. Our implementations combine, utilize, and enhance a number of different approaches that have been introduced in literature for solving large linear systems for interpolation of scattered data points. For very large systems, exact methods such as Gaussian elimination are impractical since they require 0(n(exp 3)) time and 0(n(exp 2)) storage. As Billings et al. suggested, we use an iterative approach. In particular, we use the SYMMLQ method, for solving the large but sparse ordinary kriging systems that result from tapering. The main technical issue that need to be overcome in our algorithmic solution is that the points' covariance matrix for kriging should be symmetric positive definite. The goal of tapering is to obtain a sparse approximate representation of the covariance matrix while maintaining its positive definiteness. Furrer et al. used tapering to obtain a sparse linear system of the form Ax = b, where A is the tapered symmetric positive definite covariance matrix. Thus, Cholesky factorization could be used to solve their linear systems. They implemented an efficient sparse Cholesky decomposition method. They also showed if these tapers are used for a limited class of covariance models, the solution of the system converges to the solution of the original system. Matrix A in the ordinary kriging system, while symmetric, is not positive definite. Thus, their approach is not applicable to the ordinary kriging system. Therefore, we use tapering only to obtain a sparse linear system. Then, we use SYMMLQ to solve the ordinary kriging system. We show that solving large kriging systems becomes practical via tapering and iterative methods, and results in lower estimation errors compared to traditional local approaches, and significant memory savings compared to the original global system. We also developed a more efficient variant of the sparse SYMMLQ method for large ordinary kriging systems. This approach adaptively finds the correct local neighborhood for each query point in the interpolation process.

Memarsadeghi, Nargess↗

DOE OSTI2024

Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 10 9 on a laptop to 10 12 determinants on a supercomputer

Despite the power and flexibility of configuration interaction (CI) based methods in computational chemistry, their broader application is limited by an exponential increase in both computational and storage requirements, particularly due to the substantial memory needed for excitation lists that are crucial for scalable parallel computing. Here, the objective of this work is to develop a new CI framework, namely, the small tensor product distributed active space (STP-DAS) framework, aimed at drastically reducing memory demands for extensive CI calculations on individual workstations or laptops, while simultaneously enhancing scalability for extensive parallel computing. Moreover, the STP-DAS framework can support various CI-based techniques, such as complete active space (CAS), restricted active space, generalized active space, multireference CI, and multireference perturbation theory, applicable to both relativistic (two- and four-component) and non-relativistic theories, thus extending the utility of CI methods in computational research. We conducted benchmark studies on a supercomputer to evaluate the storage needs, parallel scalability, and communication downtime using a realistic exact-two-component CASCI (X2C-CASCI) approach, covering a range of determinants from 10 9 to 10 12 . Additionally, we performed large X2C-CASCI calculations on a single laptop and examined how the STP-DAS partitioning affects performance.

Complete-active space self-consistent field↗

DOE OSTI2023

The five-point bootstrap

We study five-point correlation functions of scalar operators in d-dimensional conformal field theories. We develop a new approach to computing the five-point conformal blocks for exchanged primary operators of arbitrary spin by introducing a generalization of radial coordinates, using an appropriate ansatz, and perturbatively solving two quadratic Casimir differential equations. We then study five-point correlators 〈σσϵσσ〉 in the critical 3d Ising model. We truncate the operator product expansions (OPEs) in the correlator by including a finite number of primary operators with conformal dimension below a cutoff ∆ ⩽ ∆ cutoff . We then compute several OPE coefficients involving ϵ and two spinning operators by demanding that the truncated correlator approximately satisfies the crossing relation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Predicting content consumption from content-to-content relationships

As the majority of Internet traffic today is attributed to content-centric applications, there has been ever-increasing demand for highly scalable and efficient content delivery. An accurate prediction on future content consumption is essential for such demand. To address such an issue, this paper introduces a new computational approach, Content Network (CN) that can capture the relations among contents, and its potential applications. We conduct a measurement study to investigate how contents are inter-related from the viewpoint of content spreading on one of the popular BitTorrent portals: The Pirate Bay. Based on the large-scale dataset that contains 18 K torrents and 9 M users, we construct the CN and investigate its structural properties. Our key finding is that contents in the same community in the CN (i) belong to the same content category with 94% probability, (ii) are uploaded by the same content publisher with 76% probability, and (iii) have the similar titles with 51% probability, which implies that contents in the same community collectively contain common (shared) interests of users. Our trace-driven study demonstrates that the proposed CN model is useful in (i) content recommendation for increasing sales and (ii) content caching for networking efficiency. We believe our work can provide an important insight for content stakeholders, e.g., content providers for efficient publishing strategies, network engineers for networking efficiency, or content marketers for accurate recommendation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Engineering Escherichia coli for Urease-Driven Synthesis of Metal Oxide Nanomaterials

The development of functional nanomaterials with controlled morphologies is essential for advancements in medicine, electronics and computing, energy, catalysis, and environmental applications. However, conventional synthesis methods often demand high energy input and pose significant environmental challenges. Urease-based biomineralization presents an efficient, eco-friendly alternative for nanomaterial production under mild conditions. In this study, we engineered Escherichia coli ( E. coli ) to express a urease gene cluster from Sporosarcina pasteurii using CRAGE-Duet technology. The engineered strain successfully synthesized calcium carbonate and calcium phosphate crystals. Expanding the approach, we synthesized metal oxide nanoparticles, including hematite (Fe 2 O 3 ), and nanocrystalline anatase titanium dioxide (TiO 2 ). These nanomaterials were characterized by electron microscopy, demonstrating the potential of E. coli as a sustainable and versatile platform for green nanomaterial synthesis.

bacteria↗

DOE OSTI2021

SYMBIOSYS: A Methodology for Performance Analysis of Composable HPC Data Services

Microservices are a powerful new way of building, customizing, and deploying distributed services owing to their flexibility and maintainability. Several large-scale distributed platforms have emerged to serve the growing needs of data-centric workloads and services in commercial computing. Concurrently, high-performance computing (HPC) systems and software are rapidly evolving to meet the demands of diversified applications and heterogeneity. The interplay of hardware factors, software configuration parameters, and the flexibility offered with a microservice architecture makes it nontrivial to estimate the optimal service instantiation for a given application workload. Further, this problem is exacerbated when considering that these services operate in a dynamic and heterogeneous HPC environment. An optimally integrated service can be vastly more performant than a haphazardly integrated one. Existing performance tools for HPC either fail to understand the request-response model of communication inherent to microservices or they operate within a narrow scope, limiting the insight that can be gleaned from employing them in isolation. We propose a methodology for integrated performance analysis of HPC microservices frameworks and applications called SYMBIOSYS. We describe its design and implementation within the context of the Mochi framework. This integration is achieved by combining distributed callpath profiling and tracing with a performance data exchange strategy that collects fine-grained, low-level metrics from the RPC communication library and network layers. The result is a portable, low-overhead performance analysis setup that provides a holistic profile of the dependencies among microservices and how they interact with the Mochi RPC software stack. Using HEPnOS, a production-quality Mochi data service, we demonstrate the low-overhead operation of SYMBIOSYS at scale and use it to identify the root causes of poorly performing service configurations.

microservices↗

DOE OSTI2019

Surrogate Modeling for Capacity Planning of Charging Station Equipped with PV and Hydropneumatic Energy Storage

Due to the promising potential for environmental sustainability, there has been a significant increase of electric vehicles (EVs) and plug-in hybrid electric vehicles (PHEV) in the market. To support this increasing demand for EVs and PHEVs, challenges related to capacity planning and investment costs of public charging infrastructure must be addressed. Hence, in this paper, a capacity planning problem for EV charging stations is developed and aims to balance current capital investment costs and future operational revenue. The charging station considered in this work is assumed to be equipped with solar photovoltaic panel (PV) and an energy storage system which could be electric battery or the recently invented hydro-pneumatic energy storage (GLIDES, Ground-Level Integrated Diverse Energy Storage) system. A co-optimization model that minimizes investment and operation cost is established to determine the global optimal solution while combining the capacity and operational decision making. The operational decision making considers EV mobility which is modeled as an Erlang-loss system. Meanwhile, stochastic programming is adopted to capture uncertainties from solar radiation and charging demand of the EV fleet. To provide a more general and computationally efficient model, main configuration parameters are sampled in the design space and then fixed in solving the co-optimization model. The model can be used to provide insights for charging station placement in different practical situations. The sampled parameters include: the total number of EV charging slots, the PV area, the maximum capacity of the energy storage system, and daily mean EV arrival number in the Erlang-loss system. Based on the sampled parameter combinations and its responses, black-box mappings are then constructed using surrogate models (RBF, Kriging etc). The effectiveness of proposed surrogate modeling approach is demonstrated in the numerical experiments.

Chen, Yang↗

DOE OSTI2018

VOLTTRON/volttron-GS

PNNL grid related applications Object oriented design intended to facilitate reuse and extensibility of system features. The template enforces that needed structure and behaviors are available. Users may inherit and adapt these structures and behaviors to meet their specific requirements. Recognizes separation of the transactive system calculations into (1) scheduling of assets, (2) balancing of supply and demand, and (3) coordination among independent agents. This separation facilitates useful computation boundaries in which computations can be completed without requiring end-to-end communication for each update. The code provides fundamental market solutions for balancing. The code provides mechanisms for inter-agent coordination. Allows event-driven agent interactions; not limited to prescribed time intervals. Aggregates value and electricity at nodes and conveys opportunities up and down through the network.

Hammerstrom, Don↗

DOE OSTI2020

Integrated Dynamic Facade Control with an Agent-based Architecture for Commercial Buildings

Dynamic façades have significant technical potential to minimize heating, cooling, and lighting energy use and peak electric demand in the perimeter zone of commercial buildings, but the performance of these systems is reliant on being able to balance complex trade-offs between solar control, daylight admission, comfort, and view over the life of the installation. As the context for controllable energy-efficiency technologies grows more complex with the increased use of intermittent renewable energy resources on the grid, it has become increasingly important to look ahead towards more advanced approaches to integrated systems control in order to achieve optimum life-cycle performance at a lower cost. This study examines the feasibility of a model predictive control system for low-cost autonomous dynamic façades. A system architecture designed around lightweight, simple agents is proposed. The architecture accommodates whole building and grid level demands through its modular, hierarchical approach. Automatically-generated models for computing window heat gains, daylight illuminance, and discomfort glare are described. The open source Modelica and JModelica software tools were used to determine the optimum state of control given inputs of window heat gains and lighting loads for a 24-hour optimization horizon. Penalty functions for glare and view/ daylight quality were implemented as constraints. The control system was tested on a low-power controller (1.4 GHz single core with 2 GB of RAM) to evaluate feasibility. The target platform is a low-cost ($35/unit) embedded controller with 1.2 GHz dual-core cpu and 1 GB of RAM. Configuration and commissioning of the curtainwall unit was designed to be largely plug and play with minimal inputs required by the manufacturer through a web-based user interface. An example application was used to demonstrate optimal control of a three-zone electrochromic window for a south-facing zone. The overall approach was deemed to be promising. Further engineering is required to enable scalable, turnkey solutions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1975

Space processing of crystals for opto-electronic devices: The case for solution growth

The results obtained during a six month program aimed at determining the viability of space processing in the 1980's of dielectric-elastic-magnetic single crystals were described. The results of this program included: identification of some important emerging technologies dependent on dielectric-elastic-magnetic crystals, identification of the impact of intrinsic properties and defects in the single crystals on system performance, determination of a sensible common basis for the many crystals of this class, and identification of the benefits of micro-gravity and some initial experimental evidence that these benefits can be realized in space. It is concluded that advanced computers and optical communications are at a development stage for high demand of dielectric-elastic-magnetic single crystals in the mid-1980's. Their high unit cost and promise for significantly increased perfection by growth in space justified pursuit of space processing.

Hayden, S. C.↗

NASA NTRS1987

Some advances in digital flow visualization

The ability to visualize complex objects, concepts, interactions, and phenomena, to 'SEE' them in the mind's eye, has always been a fundamental component of the engineering discipline. Today, driven by increasingly demanding design requirements and an avalanche of data from powerful new computers and sophisticated experimental devices, the need to visualize data effectively is more important than ever before. This pressing need has resulted in the rapid increase in the use of computer-generated graphics in engineering. This is particularly true in the field of fluid dynamics where the internal structure of flow, not just surface or geometric effects, must be interpreted and communicated. This paper reports on several recent developments in the application of digital computer-generated graphics to engineering requirements for visualization of flow.

Belie, R. G.↗

NASA NTRS1999

Scholarly Electronic Full-Text Publications via the Internet: Issues and Impacts

On-line access to complete texts of scholarly journal articles, conference papers, and books is facilitated by rapidly developing World-wide Web Internet access and capabilities. Meanwhile, print publications continue to be produced and read in spite of the proliferation of many networked electronic publications. The purpose of this presentation is to highlight fundamental issues impacting stakeholder groups, as the trend continues towards migration from paper to affordable ubiquitous networked full-text publications. Librarians, publishers, authors and end-users have various viewpoints, interests, and concerns. There are many issues challenging all stakeholder groups. For instance, all share concerns about administering copyright compliance and enforcing fair use. Uncontrollable electronic downstreaming could result in infringed copyright, while limiting a publisher's entitled revenue stream. Moreover, metered fee-based access may hamper scholarly information research. And, self-authoring on the Internet without peer filtering could lead to information clutter. Many related issues challenge librarians in particular. Among these are rising journal subscription prices, regardless if offered in print or electronic. Some electronic offerings are independent of print, others supplement or duplicate print; several publishers presently require subscribing to print in order to access electronic. Furthermore, numbers of publications are n'ow being marketed via the Internet directly to end-users, which can be viewed as encouraging users to bypass the traditional library. A key issue challenging publishers today is the rapidly expanding electronic user base that is demanding delivery of added-value full-text to desktop computers. Also of growing concern appears to be the decline in print sales to libraries, thereby reducing traditional revenue stream potential. Nowadays, publishers are more hesitant about investing in the production of publications geared toward small niche subjects, since these tend to require higher pricing and carry limited sales potential. Both electronic and print publications necessitate similar editorial, production, operating, and marketing dollars. Tradeoffs owing to delivery format difference do not necessarily mean less dollars need to be spent. Authors wishing to publish books are facing a decline in the role of scholarly monographs in electronic media. However, they are witnessing increased roles of electronic preprints and electronic journal articles. Moreover, the Internet fosters self-publishing without peer monitoring or formal review. Issues challenging end-users include electronic barriers to peer-reviewed formal published works (i.e., fee-based subscriptions to journal literature vs. traditional free-library concept). This often means password only access or IP address controlled site-licensed access. Also, in an uncontrolled Internet environment, sometimes there is a blurring of publication authorship/ownership, as various pieces of publications are cut/pasted into/re-posted on various, disconnected Web searchable home pages.

Kosmin, Linda J.↗

NASA NTRS1992

Information Management for a Large Multidisciplinary Project

In 1989, NASA's Langley Research Center (LaRC) initiated the High-Speed Airframe Integration Research (HiSAIR) Program to develop and demonstrate an integrated environment for high-speed aircraft design using advanced multidisciplinary analysis and optimization procedures. The major goals of this program were to evolve the interactions among disciplines and promote sharing of information, to provide a timely exchange of information among aeronautical disciplines, and to increase the awareness of the effects each discipline has upon other disciplines. LaRC historically has emphasized the advancement of analysis techniques. HiSAIR was founded to synthesize these advanced methods into a multidisciplinary design process emphasizing information feedback among disciplines and optimization. Crucial to the development of such an environment are the definition of the required data exchanges and the methodology for both recording the information and providing the exchanges in a timely manner. These requirements demand extensive use of data management techniques, graphic visualization, and interactive computing. HiSAIR represents the first attempt at LaRC to promote interdisciplinary information exchange on a large scale using advanced data management methodologies combined with state-of-the-art, scientific visualization techniques on graphics workstations in a distributed computing environment. The subject of this paper is the development of the data management system for HiSAIR.

Kennie H Jones↗