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All sources NASA NTRS DOE OSTI

DOE OSTI2023

$\mathrm{RADICAL}$-Pilot and $\mathrm{PMIx}$/$\mathrm{PRRTE}$: Executing Heterogeneous Workloads at Large Scale on Partitioned $\mathrm{HPC}$ Resources

Execution of heterogeneous workflows on high-performance computing (HPC) platforms present unprecedented resource management and execution coordination challenges for runtime systems. Task heterogeneity increases the complexity of resource and execution management, limiting the scalability and efficiency of workflow execution. Re-source partitioning and distribution of tasks execution over portioned re-sources promises to address those problems but we lack an experimental evaluation of its performance at scale. Here this paper provides a performance evaluation of the Process Management Interface for Exascale (PMIx) and its reference implementation PRRTE on the leadership-class HPC plat-form Summit, when integrated into a pilot-based runtime system called RADICAL-Pilot. We partition resources across multiple PRRTE Distributed Virtual Machine (DVM) environments, responsible for launching tasks via the PMIx interface. We experimentally measure the work-load execution performance in terms of task scheduling/launching rate and distribution of DVM task placement times, DVM startup and termination overheads on the Summit leadership-class HPC platform. Integrated solution with PMIx/PRRTE enables using an abstracted, standardized set of interfaces for orchestrating the launch process, dynamic process management and monitoring capabilities. It extends scaling capabilities allowing to overcome a limitation of other launching mechanisms (e.g., JSM/LSF). Explored different DVM setup configurations provide insights on DVM performance and a layout to leverage it. Our experimental results show that heterogeneous workload of 65,500 tasks on 2048 nodes, and partitioned across 32 DVMs, runs steady with resource utilization not lower than 52%. While having less concurrently executed tasks resource utilization is able to reach up to 85%, based on results of heterogeneous workload of 8200 tasks on 256 nodes and 2 DVMs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Insight into pseudo-film-boiling in supercritical water under simplified interfacial conditions

The focus of this paper is the physics of supercritical water film boiling through the simulation of natural convection of supercritical water in a rectangular cavity. It has been widely believed that above a fluid's critical point, only one phase exists. However, recent research has indicated the existence of distinct gas-like and liquid-like regions separated by the Widom line, which is the locus of the maxima of the specific heat. Along the Widom line, density decreases sixfold, viscosity drops by a factor of two, while specific heat spikes by an order of magnitude. These variations, specifically in density and viscosity, produce a thick pseudo-interface and flow dynamics behavior akin to film-boiling, denoted here as pseudo-two-phase flow dynamics. When the cavity is heated from the bottom, a pseudo-film of gas-like fluid is formed at the heated wall, and the flow complexity evolves, characterized by the formation of multiple vortices. Results demonstrate the ability of modern conjugate heat transfer computational fluid dynamics to capture the pseudo two-phase regime, with the formation of a pseudo-film at the heated wall. Further, the boiling curve is studied, showing an increase in heat flux with an increase in the temperature differential between the wall and the pseudo-critical temperature. Furthermore, results also show a previously uncharacterized instability, where the convection cells in the cavity oscillate and can flip directions under certain conditions.

Computational fluid dynamics↗

NASA NTRS1984

Practical considerations in aeroelastic design

The structural design process for large transport aircraft is described. Critical loads must be determined from a large number of load cases within the flight maneuver envelope. The structural design is also constrained by considerations of producibility, reliability, maintainability, durability, and damage tolerance, as well as impact dynamics and multiple constraints due to flutter and aeroelasticity. Aircraft aeroelastic design considerations in three distinct areas of product development (preliminary design, advanced design, and detailed design) are presented and contrasted. The present state of the art is challenged to solve the practical difficulties associated with design, analysis, and redesign within cost and schedule constraints. The current practice consists of largely independent engineering disciplines operating with unorganized data interfaces. The need is then demonstrated for a well-planned computerized aeroelastic structural design optimization system operating with a common interdisciplinary data base. This system must incorporate automated interfaces between modular programs. In each phase of the design process, a common finite-element model for static and dynamic optimization is required to reduce errors due to modeling discrepancies. As the design proceeds from the simple models in preliminary design to the more complex models in advanced and detailed design, a means of retrieving design data from the previous models must be established.

Rommel, B. A.↗

DOE OSTI2018

An updated Lagrangian LBM–DEM–FEM coupling model for dual-permeability fissured porous media with embedded discontinuities

Many engineering applications and geological processes involve embedded discontinuities in porous media across multiple length scales (e.g. rock joints, grain boundaries, deformation bands and faults). Understanding the multiscale path-dependent hydro-mechanical responses of these interfaces across length scales is of ultimate importance for applications such as CO 2 sequestration, hydraulic fracture and earthquake rupture dynamics. While there exist mathematical frameworks such as extended finite element and assumed strain to replicate the kinematics of the interfaces, modeling the cyclic hydro-mechanical constitutive responses of the interfaces remains a difficult task. Here this paper presents a semi-data-driven multiscale approach that obtains both the traction-separation law and the aperture-porosity–permeability relation from micro-mechanical simulations performed on representative elementary volumes in the finite deformation range. To speed up multiscale simulations, the incremental constitutive updates of the mechanical responses are obtained from discrete element simulations at the representative elementary volume whereas the hydraulic responses are generated from a neural network trained with data from lattice Boltzmann simulations. These responses are then linked to a macroscopic dual-permeability model. This approach allows one to bypass the need of deriving multi-physical phenomenological laws for complex loading paths. More importantly, it enables the capturing of the evolving anisotropy of the permeabilities of the macro- and micro-pores. A set of numerical experiments are used to demonstrate the robustness of the proposed model.

42 ENGINEERING↗

DOE OSTI2018

A Surveillance Infrastructure for Malaria Analytics: Provisioning Data Access and Preservation of Interoperability

Background: According to the World Health Organization, malaria surveillance is weakest in countries and regions with the highest malaria burden. A core obstacle is that the data required to perform malaria surveillance are fragmented in multiple data silos distributed across geographic regions. Furthermore, consistent integrated malaria data sources are few, and a low degree of interoperability exists between them. As a result, it is difficult to identify disease trends and to plan for effective interventions. Objective: We propose the Semantics, Interoperability, and Evolution for Malaria Analytics (SIEMA) platform for use in malaria surveillance based on semantic data federation. Using this approach, it is possible to access distributed data, extend and preserve interoperability between multiple dynamic distributed malaria sources, and facilitate detection of system changes that can interrupt mission-critical global surveillance activities. Methods: We used Semantic Automated Discovery and Integration (SADI) Semantic Web Services to enable data access and improve interoperability, and the graphical user interface-enabled semantic query engine HYDRA to implement the target queries typical of malaria programs. We implemented a custom algorithm to detect changes to community-developed terminologies, data sources, and services that are core to SIEMA. This algorithm reports to a dashboard. Valet SADI is used to mitigate the impact of changes by rebuilding affected services. Results: We developed a prototype surveillance and change management platform from a combination of third-party tools, community-developed terminologies, and custom algorithms. We illustrated a methodology and core infrastructure to facilitate interoperable access to distributed data sources using SADI Semantic Web services. This degree of access makes it possible to implement complex queries needed by our user community with minimal technical skill. We implemented a dashboard that reports on terminology changes that can render the services inactive, jeopardizing system interoperability. Using this information, end users can control and reactively rebuild services to preserve interoperability and minimize service downtime. Conclusions: We introduce a framework suitable for use in malaria surveillance that supports the creation of flexible surveillance queries across distributed data resources. The platform provides interoperable access to target data sources, is domain agnostic, and with updates to core terminological resources is readily transferable to other surveillance activities. A dashboard enables users to review changes to the infrastructure and invoke system updates. The platform significantly extends the range of functionalities offered by malaria information systems, beyond the state-of-the-art.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1991

The exploration metaphor

NASA's experience in planetary exploration has demonstrated that the desktop workstation is inadequate for many visualization situations. The primary mission displays for the unmanned Surveyor missions to the moon during the mid-1960's, for example, were environmental images assembled on the inside surfaces of spherical shells. Future exploration missions will greatly benefit from advances in digital computer and display technology, but there remain unmet user interface needs. Alternative user interfaces and metaphors are needed for planetary exploration and other interactions with complex spatial environments. These interfaces and metaphors would enable the user to directly explore environments and naturally manipulate objects in those environments. Personal simulators, virtual workstations, and telepresence user interfaces are systems capable of providing this integration of user space and task space. The Exploration Metaphor is a useful concept for guiding the design of user interfaces for virtual environments and telepresence. To apply the Exploration Metaphor is to assert that computing is like exploration, and to support objects, operations, and contexts comparable to those encountered in the exploration of natural environments. The Exploration Metaphor, under development for user interfaces in support of NASA's planetary exploration missions and goals, will also benefit other applications where complex spatial information must be visualized. Visualization methods and systems for planetary exploration are becoming increasingly integrated and interactive as computing technology improves. These advances will benefit from virtual environment and telepresence interface technology. A key development has been the processing of multiple images and other sensor data to create detailed digital models of the planets and moons. Data from images of the Earth, Mars, and Miranda, for example, have been converted into 3D models, and dynamic virtual fly-overs have been computed as demonstrations. Similar processing of lower altitude photography and the use of computer aided design tools promise to produce very detailed models in the future.

Mcgreevy, Michael W.↗

DOE OSTI2017

Novel Serpentine Robot Combinations for Inspection in Hard-to-Reach Areas of Damaged or Decommissioned Structures - 17335

U.S. government agencies, particularly the Dept. of Energy, need robotic tools to handle and inspect high-consequence materials - materials for which mishandling would result in great risk to both application operators and the general public. The remediation and documentation of nuclear waste has become a problem of national significance and it cannot be addressed without robotic tools. The use of robots bypasses the danger and decreases the preparation time to handle harmful materials. In the 1980's and 90's, the US Dept. of Energy (DOE) invested heavily in robotic technologies as part of a comprehensive program of research and development aimed at enabling safer and more efficient cleanup of nuclear waste sites. For the next generation of harder, more complex clean-up problems, there is a clear need for more R and D. There is a clear need for flexible, quickly deployable robotic technologies that can be configured to respond to unforeseen situations -- or can be purpose-built for planned activities -- while keeping human workers safe, yet effective. Modularity and inter-operability are core capabilities for inspection tasks in contaminated facilities with a large variety of inspection problems. With any tool, familiarity breeds ingenuity, and ingenuity leads to new innovations in efficiency, effectiveness, safety, and performance. For example, the simple screwdriver can be held fourteen different ways by an experienced machinist who knows exactly what he or she wants to accomplish at any given moment. As a tool, robots are no different. To maximize the efficiency, effectiveness, safety and performance, redeployment and reuse of familiar tools is essential. Modularity can assist with re-deployment and modularity manifests itself in both hardware and software. In some applications of inspection of high-consequence materials, a common concern has been the simplicity of the tool -- often correlated with cost (which is not always accurate) -- in case it becomes unrecoverable. In the case of robots, which have complex user interfaces and complex dynamics of interaction, the lack of familiarity can lead to clumsy operations and reduced accumulation of knowledge. As a result, while incremental successes may be achieved with sequential uses of different robots, there often is little knowledge gain that is generalizable across multiple uses. Total cost often goes down when a more sophisticated, but more familiar tool, can be used more frequently.An example is the inspection of the H-Canyon Exhaust Air Tunnel at the Savannah River Site nuclear waste facility in the United States [1]. This is a particularly nasty environment, due to the acidic gases, large amounts of erosion and debris, and wet, mucky puddles. Over the past twelve years, six inspections have been attempted with five different robotic vehicles. In fact, these inspections have been successful with their limited, but progressively increasing objectives, although most robots have been abandoned in the tunnel. While each vehicle has cost less than $75,000 (the sacrificial part), the total costs of development have been much higher. The robots used to investigate changed much from iteration to iteration and it is not clear a strong body of generalizable expertise was built up across trials. The authors of this study demonstrated the combination of two types of modular, serpentine, re-configurable robots for locomotion over complex terrains and the inspection of hard-to-reach areas. The MOTHERSHIP is a tread/limb/serpentine hybrid robot design for locomotion over complex terrains, while the CMU snake robot provides highly articulated inspection of highly confined spaces. The demonstration at the Portsmouth Gaseous Diffusion Plant involves a combination of the two whereby gross locomotion is achieved with the MOTHERSHIP and the CMU Snake deploys a sensor package to gather data from behind and under obstacles. Although statically configured in its present state, the combined robot is built of individual modules for which reconfiguration has been demonstrated in both labs at Purdue and CMU. In future work, much higher degrees of reconfiguration and re-purposing of both software and hardware are easily achievable with these unique platforms. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Quantitative Reflection Imaging for the Morphology and Dynamics of Live Aplysia californica Pedal Ganglion Neurons Cultured on Nanostructured Plasmonic Crystals

We describe a reflection imaging system that consists of a plasmonic crystal, a common laboratory microscope, and band-pass filters for use in the quantitative imaging and in situ monitoring of live cells and their substrate interactions. Surface plasmon resonance (SPR) provides a highly sensitive method to monitor changes in physicochemical properties occurring at metal-dielectric interfaces. Polyelectrolyte thin films deposited using the layer-by-layer (LBL) self-assembly method provide a reference system for calibrating the reflection contrast changes that occur when the polyelectrolyte film thickness changes and provide insight into the optical responses that originate from the multiple plasmonic features supported by this imaging system. Finitedifference time-domain (FDTD) simulations of the optical responses measured experimentally from the polyelectrolyte reference system are used to provide a calibration of the optical system for subsequent use in quantitative studies investigating live cell dynamics in cultures supported on a plasmonic crystal substrate. Live Aplysia californica pedal ganglion neurons cultured in artificial seawater were used as a model system through which to explore the utility of this plasmonic imaging technique. Here, the morphology of cellular peripheral structures ≲80 nm in thickness were quantitatively analyzed, and the dynamics of their trypsin-induced surface detachment were visualized. These results illustrate the capacities of this system for use in investigations of the dynamics of ultrathin cellular structures within complex bioanalytical environments.

47 OTHER INSTRUMENTATION↗

DOE OSTI2014

Update on Small Modular Reactors Dynamics System Modeling Tool -- Molten Salt Cooled Architecture

The Small Modular Reactor (SMR) Dynamic System Modeling Tool project is in the third year of development. The project is designed to support collaborative modeling and study of various advanced SMR (non-light water cooled) concepts, including the use of multiple coupled reactors at a single site. The objective of the project is to provide a common simulation environment and baseline modeling resources to facilitate rapid development of dynamic advanced reactor SMR models, ensure consistency among research products within the Instrumentation, Controls, and Human-Machine Interface (ICHMI) technical area, and leverage cross-cutting capabilities while minimizing duplication of effort. The combined simulation environment and suite of models are identified as the Modular Dynamic SIMulation (MoDSIM) tool. The critical elements of this effort include (1) defining a standardized, common simulation environment that can be applied throughout the program, (2) developing a library of baseline component modules that can be assembled into full plant models using existing geometry and thermal-hydraulic data, (3) defining modeling conventions for interconnecting component models, and (4) establishing user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS2008

A Lunar Surface Operations Simulator

The Lunar Surface Operations Simulator (LSOS) is being developed to support planning and design of space missions to return astronauts to the moon. Vehicles, habitats, dynamic and physical processes and related environment systems are modeled and simulated in LSOS to assist in the visualization and design optimization of systems for lunar surface operations. A parametric analysis tool and a data browser were also implemented to provide an intuitive interface to run multiple simulations and review their results. The simulator and parametric analysis capability are described in this paper.

Nayar, H.↗

DOE OSTI2021

Localizing Clinical Patterns of Blast Traumatic Brain Injury Through Computational Modeling and Simulation

Blast traumatic brain injury is ubiquitous in modern military conflict with significant morbidity and mortality. Yet the mechanism by which blast overpressure waves cause specific intracranial injury in humans remains unclear. Reviewing of both the clinical experience of neurointensivists and neurosurgeons who treated service members exposed to blast have revealed a pattern of injury to cerebral blood vessels, manifested as subarachnoid hemorrhage, pseudoaneurysm, and early diffuse cerebral edema. Additionally, a seminal neuropathologic case series of victims of blast traumatic brain injury (TBI) showed unique astroglial scarring patterns at the following tissue interfaces: subpial glial plate, perivascular, periventricular, and cerebral gray-white interface. The uniting feature of both the clinical and neuropathologic findings in blast TBI is the co-location of injury to material interfaces, be it solid-fluid or solid-solid interface. This motivates the hypothesis that blast TBI is an injury at the intracranial mechanical interfaces. In order to investigate the intracranial interface dynamics, we performed a novel set of computational simulations using a model human head simplified but containing models of gyri, sulci, cerebrospinal fluid (CSF), ventricles, and vasculature with high spatial resolution of the mechanical interfaces. Simulations were performed within a hybrid Eulerian—Lagrangian simulation suite (CTH coupled via Zapotec to Sierra Mechanics). Because of the large computational meshes, simulations required high performance computing resources. Twenty simulations were performed across multiple exposure scenarios—overpressures of 150, 250, and 500 kPa with 1 ms overpressure durations—for multiple blast exposures (front blast, side blast, and wall blast) across large variations in material model parameters (brain shear properties, skull elastic moduli). All simulations predict fluid cavitation within CSF (where intracerebral vasculature reside) with cavitation occurring deep and diffusely into cerebral sulci. These cavitation events are adjacent to high interface strain rates at the subpial glial plate. Larger overpressure simulations (250 and 500kPa) demonstrated intraventricular cavitation—also associated with adjacent high periventricular strain rates. Additionally, models of embedded intraparenchymal vascular structures—with diameters as small as 0.6 mm—predicted intravascular cavitation with adjacent high perivascular strain rates. The co-location of local maxima of strain rates near several of the regions that appear to be preferentially damaged in blast TBI (vascular structures, subpial glial plate, perivascular regions, and periventricular regions) suggest that intracranial interface dynamics may be important in understanding how blast overpressures leads to intracranial injury.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Interfacial Response and Structural Adaptation of Structured Polyelectrolyte Thin Films

Ionizable block copolymers with distinctive block characteristics display the diversity crucial for the design of macromolecules for targeted applications. In contrast to van der Waals copolymers, their interfaces, which are critical to their function, consist of nanodomains, each of a different nature and thus unique interfacial behavior. Here, the interfacial response of a symmetric block copolymer with a sulfonated polystyrene polyelectrolyte center, tethered to polyethylene-r-propylene and terminated by poly(t-butyl styrene) is probed as polymer films are exposed to three polar solvents, water, propanol, and tetrahydrofuran (THF), using molecular dynamics simulations. Each of the solvents captures a distinctive interaction with the individual blocks. We find that at the film boundary, the interfacial response is initially dominated by that of the hydrophobic blocks to all solvents. At later times, the solvent distribution among the blocks, where water molecules associate predominantly with the sulfonated groups and propanol and THF reside at multiple different sites, determines the chemical composition and the polymer conformation at the interface. Altogether, these simulations provide the first direct molecular insight into the interfacial response of ionizable copolymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Kamodo’s Satellite Constellation Mission Planning Tool

Kamodo provides a functional model-agnostic interface to a growing collection of Heliophysics model outputs. The CCMC, in collaboration with the Geospace Dynamics Constellation Science Team, has recently developed Kamodo’s satellite constellation mission planning tool to perform reconstructions in any pair of dimensions, including time. The ‘reconstruction’ tool enables users to fly any 4-dimensional grid of satellites through a given model data set, reconstructing what the given constellation would observe during the mission. This capability facilitates determination of what satellite configuration is best for a given science question, even allowing comparison across multiple models. This tool, written in Python, is built upon Kamodo’s flythrough tool, which in turn depends on a growing network of model-specific interfaces. Since each model interface is designed with model-agnostic syntax, the flythrough tool and the satellite constellation mission planning tool also feature model-agnostic syntax. In this work, we will describe the basic analysis choices available in the tool and provide a variety of sample workflows. The tool is freely available at https://github.com/nasa/Kamodo for the public. We invite the community to use the reconstruction tool and adapt the provided workflows for their mission planning, and to contribute their own workflows to share with others.

software↗

NASA NTRSDate not supplied

SM25C-2002: Kamodo’s Satellite Constellation Mission Planning Tool

python↗

DOE OSTI2014

An efficient algorithm for incompressible N-phase flows

We present an efficient algorithm within the phase field framework for simulating the motion of a mixture of N (N⩾2) immiscible incompressible fluids, with possibly very different physical properties such as densities, viscosities, and pairwise surface tensions. The algorithm employs a physical formulation for the N-phase system that honors the conservations of mass and momentum and the second law of thermodynamics. We present a method for uniquely determining the mixing energy density coefficients involved in the N-phase model based on the pairwise surface tensions among the N fluids. Our numerical algorithm has several attractive properties that make it computationally very efficient: (i) it has completely de-coupled the computations for different flow variables, and has also completely de-coupled the computations for the (N−1) phase field functions; (ii) the algorithm only requires the solution of linear algebraic systems after discretization, and no nonlinear algebraic solve is needed; (iii) for each flow variable the linear algebraic system involves only constant and time-independent coefficient matrices, which can be pre-computed during pre-processing, despite the variable density and variable viscosity of the N-phase mixture; (iv) within a time step the semi-discretized system involves only individual de-coupled Helmholtz-type (including Poisson) equations, despite the strongly-coupled phase–field system of fourth spatial order at the continuum level; (v) the algorithm is suitable for large density contrasts and large viscosity contrasts among the N fluids. Extensive numerical experiments have been presented for several problems involving multiple fluid phases, large density contrasts and large viscosity contrasts. In particular, we compare our simulations with the de Gennes theory, and demonstrate that our method produces physically accurate results for multiple fluid phases. We also demonstrate the significant and sometimes dramatic effects of the gravity, density ratios, pairwise surface tensions, and drop sizes on the N-phase configurations and dynamics. The numerical results show that the method developed herein is capable of dealing with N-phase systems with large density ratios, large viscosity ratios, and pairwise surface tensions, and that it can be a powerful tool for studying the interactions among multiple types of fluid interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Tools and Models for Integrating Multiple Cellular Networks

In this grant, we have systematically investigated the integrated networks, which are responsible for the coordination of activity between metabolic pathways in prokaryotes. We have developed several computational tools to analyze the topology of the integrated networks consisting of metabolic, regulatory, and physical interaction networks. The tools are all open-source, and they are available to download from Github, and can be incorporated in the Knowledgebase. Here, we summarize our work as follow. Understanding the topology of the integrated networks is the first step toward understanding its dynamics and evolution. For Aim 1 of this grant, we have developed a novel algorithm to determine and measure the hierarchical structure of transcriptional regulatory networks [1]. The hierarchy captures the direction of information flow in the network. The algorithm is generally applicable to regulatory networks in prokaryotes, yeast and higher organisms. Integrated datasets are extremely beneficial in understanding the biology of a system in a compact manner due to the conflation of multiple layers of information. Therefore for Aim 2 of this grant, we have developed several tools and carried out analysis for integrating system-wide genomic information. To make use of the structural data, we have developed DynaSIN for protein-protein interactions networks with various dynamical interfaces [2]. We then examined the association between network topology with phenotypic effects such as gene essentiality. In particular, we have organized E. coli and S. cerevisiae transcriptional regulatory networks into hierarchies. We then correlated gene phenotypic effects by tinkering with different layers to elucidate which layers were more tolerant to perturbations [3]. In the context of evolution, we also developed a workflow to guide the comparison between different types of biological networks across various species using the concept of rewiring [4], and Furthermore, we have developed CRIT for correlation analysis in systems biology [5]. For Aim 3, we have further investigated the scaling relationship that the number of Transcription Factors (TFs) in a genome is proportional to the square of the total number of genes. We have extended the analysis from transcription factors to various classes of functional categories, and from individual categories to joint distribution [6]. By introducing a new analytical framework, we have generalized the original toolbox model to take into account of metabolic network with arbitrary network topology [7].

09 BIOMASS FUELS↗

DOE OSTI2023

Virtual Engineering Software Framework for Integrated Biomass Conversion Modeling

This presentation covers the design and implementation of a software tool to systematically connect computational models of unit operations to simulate an integrated process of low-temperature conversion of biomass to fuel. This virtual engineering (VE) software was designed with the overarching goal of connecting unit models written in various programming languages and requiring different computational resources within a single, flexible framework. The models and features currently considered for the VE library include mechanistic models for pretreatment, enzymatic hydrolysis, and aerobic bioreaction; high-fidelity computational fluid dynamics (CFD) simulations for enzymatic hydrolysis and aerobic bioreaction; and the capability to perform techno-economic analyses (TEA) using Aspen Plus, a commercial software package. The CFD models require access to high-performance computing (HPC) resources, so in addition to handling multiple programming languages and interfaces, the VE software must also be capable of interacting with an HPC scheduler to submit, run, and post-process jobs. Using the Python programming language, a new VE software package has been developed that contains functionality to manage the input-output communication between various unit models, schedule simulations to run on NREL's HPC and analyze those results, and interface with existing TEA software workflows. A Jupyter-notebook GUI was also created to solicit user input and provide documentation. In cases where multiple models for a particular unit-operation exist, selection between models is accomplished through a simple checkbox, with the appropriate inputs and outputs being parsed and converted seamlessly in the background. Each operation makes use of a different programming language, but the flow of information from pretreatment to enzymatic hydrolysis to bioreaction is managed with an intuitive, centralized file-communication strategy. In this talk, the programming approach and implementation details of the notebook are presented for multiple possibilities of the conversion process, including a demonstration of the ability to manage HPC resources. Additionally, an example of a sensitivity study of treatment parameters governing the overall conversion outcome is shown which highlights the ease of defining new problems using the VE Notebook workflow and leads into a discussion of ongoing work to enable outer-loop optimization studies.

biofuel↗

DOE OSTI2019

Microgrids with dynamically configurable boundaries including multiple main grid feeder coupling locations and methods of operating the same

An energy system includes a microgrid including a network of at least one distributed energy resource and a plurality of loads, the at least one distributed energy resource being configured to supply power to the plurality of loads. The microgrid is configurable to connect to one of a plurality of feeder circuits of a main power grid at one of a plurality of coupling interface locations, respectively. The microgrid is also configurable to expand or shrink its power supply area according to the available power generation capabilities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗