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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

On the Feasibility of Simulation-Driven Portfolio Scheduling for Cyberinfrastructure Runtime Systems

Runtime systems that automate the execution of applications on distributed cyberinfrastructures need to make scheduling decisions. Researchers have proposed many scheduling algorithms, but most of them are designed based on analytical models and assumptions that may not hold in practice. The literature is thus rife with algorithms that have been evaluated only within the scope of their underlying assumptions but whose practical effectiveness is unclear. It is thus difficult for developers to decide which algorithm to implement in their runtime systems.To obviate the above difficulty, we propose an approach by which the runtime system executes, throughout application execution, simulations of this very execution. Each simulation is for a different algorithm in a scheduling algorithm portfolio, and the best algorithm is selected based on simulation results. The main objective of this work is to evaluate the feasibility and potential merit of this portfolio scheduling approach, even in the presence of simulation inaccuracy, when compared to the traditional one-algorithm approach. We perform this evaluation via a case study in the context of scientific workflows. Our main finding is that portfolio scheduling can outperform the best one-algorithm approach even in the presence of relatively large simulation inaccuracies.

Casanova, Henri↗
DOE OSTI2022

C3F: Collaborative Container-based Model Coupling Framework

Solving complex real-world grand challenge problems requires in-depth collaboration of researchers from multiple disciplines. Such collaboration often involves harnessing multiscale and multi-dimensional data and combining models from different fields to simulate systems. However, the progress on this front has been limited mainly due to significant gaps in domain knowledge and tools that are typically employed in silos of the domains. Researchers from different fields face considerable barriers to understanding and reusing each other’s data/models in order to collaborate effectively. For example, in solving the global sustainability problems, researchers from hydrology, climate science, agriculture, and economics need to run their respective models to study different components of the global and local food, energy and water systems while, at the same time, need to interact with other researchers and integrate the results of one model with another. Developing this kind of model coupling workflow calls for (1) a large amount of data being processed and exchanged across domains and organizations, (2) identifying and processing the output of one model to make it ready for integration into another model, (3) controlling the workflow dynamically so that it runs until a certain convergence condition or other criteria is met, and (4) close collaboration among the modelers to explore, tune, and test the configuration and data transformation needed to link the models. We have developed C3F, a flexible collaborative model coupling framework to help researchers accelerate their model integration and linking efforts by leveraging advanced cyberinfrastructure such as high-performance computing and virtual containers. In this paper, we describe our experience and lessons learned in developing this cyberinfrastructure solution to support the linking of Water Balance Model (WBM) and SIMPLE-G agricultural economic model in an NSF funded INFEWS project and a DOE-funded Program on Coupled Human and Earth Systems (PCHES) to study the implications of groundwater scarcity for food-energy-water systems. The C3F model coupling framework can be extended to facilitate other model linkages as well.

containerization↗
DOE OSTI2026

EPOC Deep Dive Retrospective: A Brief Overview of 7 years of Science Engagement Discussions

Understanding the appropriate ways cyberinfrastructure can be designed, implemented, and executed for scientific use cases requires a deep understanding of the way that researchers and educators interact with technology, and how it may be best implemented to suit their needs. The Engagement and Performance Operations Center (EPOC) has conducted a series of scientific “Deep Dives” of use cases at partner institutions to better understand the requirements for modern scientific innovation across the United States research complex. The results of these activities have revealed gaps in the way that technology has been used to foster research activities. This gap in cyberinfrastructure support has impacts for the overall productivity and innovation possibilities for scientific users.

Zurawski, Jason↗
DOE OSTI2024

Distributed water desalination and purification systems: perspective and future directions

Distributed water treatment and desalination (DWTD) systems are critical for the development of a diverse water portfolio of the desired quality and intended use at the target location. Widespread adoption of DWTD has been hampered given the need for round-the-clock monitoring and the lack of local technical expertise for system management. However, self-adaptive operation, real-time remote monitoring, supervisory control, and asset management of DWTD systems are now feasible with the implementation of advanced local system control, cyberinfrastructure that facilitates real-time cloud-based analytics, data management, and artificial intelligence–powered decision support. Such an approach will introduce transformative virtual networks of DWTD systems to provide needed water to locations that are not served by centralized and satellite water treatment and desalination systems.

Cohen, Yoram [University of California, Los Angele↗
DOE OSTI2025

Techno-economic assessment of distributed wellhead RO water treatment for nitrate removal and salinity reduction: A field study in small disadvantaged communities

Techno-economic analysis of distributed wellhead water treatment and desalination (DWTD) systems was carried out based on a three-year field study in three small, disadvantaged communities (DACs) to evaluate the reliability and affordability of upgrading their impaired well water. The local water supplies of the three study DACs, located in Salinas Valley, California, were contaminated with nitrate at levels (~ 12–87 mg/L NO$^{-}_{3}$ - N) ) above the California maximum contaminant level (MCL) of 10 mg/L NO$^{-}_{3}$ - N , and had elevated water salinity (~600–1,600 mg/L total dissolved solids(TDS)) above its secondary MCL (SMCL) of 500 mg/L TDS. Well water nitrate removal and salinity reduction were accomplished via reverse osmosis (RO) based DWTD systems that operated autonomously, supported by remote monitoring and supervisory cyberinfrastructure. Reliable DWTD operation provided treated water quality, with respect to nitrate and salinity, in the range of 0.5–6.3 mg/L NO$^{-}_{3}$ - N and 57–161 mg/L TDS, respectively, which were well below the respective MCL and SMCL. The levelized cost of water treatment was in the range of ~$$2/m 3 - $$2.9/m 3 which aligns with typical residential water costs in California and in the study region, and monthly residential water costs (39 dollars-74 dollars/residential unit/month) were also within the range in California. The study showcased the DWTD approach as a viable and potentially scalable solution for upgrading impaired local potable water supply of communities lacking centralized water delivery infrastructure. However, streamlined permitting processes and standardized regulatory frameworks are critical to promoting wider adoption and maximizing the socio-economic benefits of the DWT approach. Moreover, DACs are likely to require government subsidies in order to cover the CapEx of DWTD systems in addition to upgrade of site infrastructure.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

A functional microbiome catalogue crowdsourced from North American rivers

Predicting elemental cycles and maintaining water quality under increasing anthropogenic influence requires knowledge of the spatial drivers of river microbiomes. However, understanding of the core microbial processes governing river biogeochemistry is hindered by a lack of genome-resolved functional insights and sampling across multiple rivers. Here we used a community science effort to accelerate the sampling, sequencing and genome-resolved analyses of river microbiomes to create the Genome Resolved Open Watersheds database (GROWdb). GROWdb profiles the identity, distribution, function and expression of microbial genomes across river surface waters covering 90% of United States watersheds. Specifically, GROWdb encompasses microbial lineages from 27 phyla, including novel members from 10 families and 128 genera, and defines the core river microbiome at the genome level. GROWdb analyses coupled to extensive geospatial information reveals local and regional drivers of microbial community structuring, while also presenting foundational hypotheses about ecosystem function. Building on the previously conceived River Continuum Concept, we layer on microbial functional trait expression, which suggests that the structure and function of river microbiomes is predictable. We make GROWdb available through various collaborative cyberinfrastructures, so that it can be widely accessed across disciplines for watershed predictive modelling and microbiome-based management practices.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

kb_DRAM: annotation and metabolic profiling of genomes with DRAM in KBase

Microbial genome annotation is the process of identifying structural and functional elements in DNA sequences and subsequently attaching biological information to those elements. DRAM is a tool developed to annotate bacterial, archaeal, and viral genomes derived from pure cultures or metagenomes. DRAM goes beyond traditional annotation tools by distilling multiple gene annotations to genome level summaries of functional potential. Despite these benefits, a downside of DRAM is the requirement of large computational resources, which limits its accessibility. Further, it did not integrate with downstream metabolic modeling tools that require genome annotation. To alleviate these constraints, DRAM and the viral counterpart, DRAM-v, are now available and integrated with the freely accessible KBase cyberinfrastructure. With kb_DRAM users can generate DRAM annotations and functional summaries from microbial or viral genomes in a point-and-click interface, as well as generate genome-scale metabolic models from DRAM annotations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Smart Mobility in the Cloud: Enabling Real-Time Situational Awareness and Cyber-Physical Control Through a Digital Twin for Traffic

This article presents the design, implementation, and use cases of the Chattanooga Digital Twin (CTwin) towards the vision for next-generation smart city applications for urban mobility management. CTwin is an end-to-end web-based platform that incorporates various aspects of the decision-making process for optimizing urban transportation systems in Chattanooga, Tennessee, to reduce traffic congestion, incidents, and vehicle fuel consumption. The platform serves as a cyberinfrastructure to collect and integrate multi-domain urban mobility data from various online repositories and Internet of Things (IoT) sensors, covering multiple urban aspects (e.g., traffic, natural hazards, weather, and safety) that are relevant to urban mobility management. The platform enables advanced capabilities for: (a) real-time situational awareness on traffic and infrastructure conditions on highways and urban roads, (b) cyber-physical control for optimizing traffic signal timing, and (c) interactive visual analytics on big urban mobility data and various metrics for traffic prediction and transportation performance evaluation. The platform is designed using a multi-level componentization paradigm and is implemented using modular and adaptive architecture, rendering it as a generalizable and extendable prototype for other urban management applications. We present several use cases to demonstrate CTwin's core capabilities for supporting decision-making in smart urban mobility management.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

A Mobile Edge Computing Framework for Traffic Optimization At Urban Intersections Through Cyber-Physical Integration

The stop-and-go traffic pattern on urban roads often results in excessive energy consumption because of unnecessary vehicle braking, idling, and accelerations. With the widespread and increased use of automobiles, this traffic pattern creates many negative impacts (e.g., delayed travel time, air pollution, and additional carbon emission) on the sustainability of our cities. Taking advantage of the recent emerging Internet of Things (IoT) and edge computing paradigms, we propose a mobile edge computing framework that integrates the capability of real-time vehicle-to-infrastructure communication and intelligent speed optimization algorithms into a mobile app to optimize individual vehicles' driving speed at signalized intersections. The optimization aims to mitigate the stop-and-go traffic pattern and its undesirable consequences in urban transportation systems. The framework consists of (1) a cyberinfrastructure-enabled dynamic messaging system for retrieving and delivering real-time traffic and signal phase and timing information from IoT-connected signal controllers and sensors, (2) a real-time speed optimization algorithm for generating intelligent speed advisory using vehicle's information (e.g., GPS and driving directions from mobile sensing) and corresponding signal and traffic information, and (3) an ad-hoc mobile computing environment that converts drivers' smartphones into edge devices to host the speed optimization algorithms for enabling intelligent advisory on the vehicle's driving speed within signalized corridors. The paper presents the design and implementation of the proposed framework. Finally, we demonstrate the feasibility, usefulness, and energy-saving benefits of our proposed framework and its prototyping mobile app on urban transportation systems through traffic simulation, real-vehicle laboratory experiments, an evaluative survey, and field communication tests. The simulation-based energy evaluation results show that the 100% usage of the mobile app can achieve 24% energy savings in the transportation system.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Distribution System Behind-the-Meter DERs: Estimation, Uncertainty Quantification, and Control

This paper summarizes the three-year technical activities of the IEEE Task Force (TF) on behind-the-meter (BTM) distributed energy resources (DERs): estimation, uncertainty quantification, and control. The potential grid services from BTM DERs are discussed in detail. The paper also reviews the state-of-the-art for BTM DERs visibility, uncertainty quantification, and, optimization and control. Furthermore, different aspects of the market structures associated with BTM DERs are covered, including emerging market and business models. Finally, needs and recommendations are provided for additional areas such as system protection, computing capabilities, algorithm development, market structure design, cyberinfrastructure and security, and hardware and software developments.

behind-the-meter↗
DOE OSTI2023

Inorganic Hydrogeochemistry in the 21st Century

Abstract Chemical and isotopic processes occur in every segment of the hydrological cycle. Hydrogeochemistry—the subdiscipline that studies these processes—has seen a transformation from “witch's brew” to credible science since 2000. Going forward, hydrogeochemical research and applications are critical to meeting urgent societal needs of climate change mitigation and clean energy, such as (1) removing CO 2 from the atmosphere and storing gigatons of CO 2 in soils and aquifers to achieve net‐zero emissions, (2) securing critical minerals in support of the transition from fossil fuels to renewable energies, and (3) protecting water resources by adapting to a warming climate. In the last two decades, we have seen extensive activity and progress in four research areas of hydrogeochemistry related to water‐rock interactions: arsenic contamination of groundwater; the use of isotopic and chemical tracers to quantify groundwater recharge and submarine groundwater discharge; the kinetics of chemical reactions and the mineral‐water interface's control of contaminant fate and transport; and the transformation of geochemical modeling from an expert‐only exercise to a widely accessible tool. In the future, embracing technological advances in machine learning, cyberinfrastructure, and isotope analytical tools will allow breakthrough research and expand the role of hydrogeochemistry in meeting society's needs for climate change mitigation and the transition from fossil fuels to renewable energies.

Zhu, Chen (ORCID:0000000153746787)↗
DOE OSTI2025

SWARM: Reimagining scientific workflow management systems in a distributed world

Modern scientific workflows process massive amounts of data from diverse instruments and sensors, leveraging geographically distributed, heterogeneous compute and storage resources—from leadership-class systems to edge devices—connected by high-performance networks. The diversity of resources introduces challenges in harnessing their full potential, with resilience issues arising across applications, system software, networks, storage, and hardware. Today, workflow management systems (WMS) coordinate the execution of computation and data management tasks across target resources. However, WMS’s centralized nature makes them vulnerable to faults and scalability issues that may result in failures of entire computational campaigns. In conclusion, this paper introduces a novel agentic framework for workflow management, fully distributing and decentralizing the WMS functions and modeling them as swarm intelligence agents infused with advanced artificial intelligence solutions and traditional distributed computing algorithms that can make coordinated decisions in the presence of failures of the underlying cyberinfrastructure.

Swarm intelligence↗
DOE OSTI2022

Midland College Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. In April of 2022, staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from LEARN and Midland College for the purpose of a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

McLennan Community College Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. In March of 2022, staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from LEARN and McLennan Community College (MCC) for the purpose of a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

South Plains College Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Between October 2021 and January 2022, staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from LEARN and South Plains College (SPC) for the purpose of a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2022

Sinclair Community College and OARnet Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Between October 2021 and March 2022 staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from Sinclair Community College (SCC) and OARnet with the purpose of performing a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

San Diego State University Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Between December 2021 and April 2022 staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from San Diego State University (SDSU) the purpose of a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗