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DOE OSTI2022

Pyomo.DOE: An open-source package for model-based design of experiments in Python

Predictive mathematical models are a cornerstone of science and engineering. Yet selecting, calibrating, and validating said science-based models often remains an art in practice. Model-based design of experiments (MBDoE) provides a systematic framework to maximize information gain from experiments while minimizing time and resource costs. But MBDoE remains limited to niche application areas, in part because practitioners must integrate expertise in statistics, computational optimization, and modeling. To help reduce this barrier, we introduce Pyomo.DOE, an open-source package for MBDoE. Pyomo.DOE uses a nonlinear sensitivity analysis code k_aug to quickly approximate the Fisher information matrix and leverages a new stochastic programming abstraction. We demonstrate Pyomo.DOE with the first application of MBDoE to fixed-bed breakthrough experiments, which highlights the power of Pyomo.DOE to quantify the value of experimental modifications a priori for large-scale partial differential-algebraic equation (PDAE) models. Here we also provide a mathematical primer on MBDoE targeted at general chemical engineers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Electrically Powered High-Salinity Brine Separation Using Dimethyl Ether

Dewatering highly saline aqueous streams, from mining and geothermal leachates to industrial wastewater, is essential for effective resource recovery and safe disposal. Membraneless water extraction (MWE) uses a low-polarity solvent to separate water from concentrated aqueous solutions. In this study, we design a new MWE that uses dimethyl ether (DME) to selectively extract water from high-salinity brines, leveraging the volatility of DME to achieve rapid solvent recovery. By separating water and dissolved salts at a liquid–liquid interface, MWE minimizes the deleterious effects of scaling on vulnerable membrane and heat exchanger surfaces, reducing the need for extensive pretreatment and expensive materials. We begin by developing a computational framework for a multistage counterflow liquid–liquid contactor, which extracts water into DME, coupled with a multistage solvent regenerator that uses vapor compression to efficiently separate the desalinated water from the DME extractant. Excess Gibbs free energy and equation of state frameworks are used to model fluid phase equilibria in water–DME–sodium chloride (NaCl) mixtures, with interaction parameters estimated from experimental data. Incorporating equilibrium calculations into a system-scale computational model, we examine the performance of MWE using DME for the first time. Our analysis demonstrates that MWE can concentrate seawater desalination brine (>1.0 mol NaCl kg –1 ) to zero-liquid discharge salinities, with an energy consumption of under 50 kW h per m 3 of water extracted with a solvent recovery ratio greater than 99.9%. We highlight the importance of staging the vapor compression process to simultaneously minimize energy consumption while enabling brine concentration and product water solvent contamination. Finally, the thermodynamic framework developed here allows for the robust evaluation of new MWE solvents and systems for critical brine concentration and fractional precipitation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Activity screening of environmental metagenomic libraries reveals novel carboxylesterase families

Metagenomics has made accessible an enormous reserve of global biochemical diversity. In order to tap into this vast resource of novel enzymes, we have screened over one million clones from metagenome DNA libraries derived from sixteen different environments for carboxylesterase activity and identified 714 positive hits. Here, we validated the esterase activity of 80 selected genes, which belong to 17 different protein families including unknown and cyclase-like proteins. Three metagenomic enzymes exhibited lipase activity, and seven proteins showed polyester depolymerization activity against polylactic acid and polycaprolactone. Detailed biochemical characterization of four new enzymes revealed their substrate preference, whereas their catalytic residues were identified using site-directed mutagenesis. The crystal structure of the metal-ion dependent esterase MGS0169 from the amidohydrolase superfamily revealed a novel active site with a bound unknown ligand. Thus, activity-centered metagenomics has revealed diverse enzymes and novel families of microbial carboxylesterases, whose activity could not have been predicted using bioinformatics tools.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Mitigating Green's function Monte Carlo signal-to-noise problems using contour deformations

The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion sign problem is crucial, as the signal-to-noise ratio decreases exponentially with imaginary time, requiring significant computing resources. Inspired by similar scenarios in lattice quantum field theory and spin systems, in this work, we employ integration contour deformations to improve the GFMC signal-to-noise ratio. Machine learning techniques are used to select optimal contours with minimal variance from parametrized families of deformations. As a proof of principle, we consider the deuteron binding energies and Euclidean density response functions. Here, we only observe mild signal-to-noise improvement for the binding energy case. On the other hand, we achieve an order of magnitude reduction of the variance for Euclidean density response functions, paving the way for computing electron- and neutrino-nucleus cross sections of larger nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Design of Resilient Electric Distribution Systems for Remote Communities: Surgical Load Management using Smart Meters

This paper describes a systematic process of designing resilient electric distribution systems and microgrids using smart meters for surgical load management (SLM) as part of Advanced Metering Infrastructure (AMI). The work focuses on selection approach, integration, and interoperability aspects for AMI in microgrids. SLM is proposed as a granular control methodology for serving selective critical loads across different distribution feeders in the system during extreme events. The surgical load shedding as well as load pick-up provides a robust approach for maximizing critical load served in a resource-constrained electric distribution system or a microgrid. We present the case of a 20 MW islanded microgrid in Cordova, AK, USA, which is the demonstration site for field validation of resilience enhancement technologies for the DOE-funded Grid Modernization project RADIANCE. Cordova microgrid is an islanded distribution grid that provides an environment to prove the approach, and the techniques may also be applicable to other regional distribution systems.

microgrids↗

DOE OSTI2013

Feedstock Supply System Design and Economics for Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels

The U.S. Department of Energy promotes the production of a range of liquid fuels and fuel blendstocks from lignocellulosic biomass feedstocks by funding fundamental and applied research that advances the state of technology in biomass collection, conversion, and sustainability. As part of its involvement in this program, the Idaho National Laboratory (INL) investigates the feedstock logistics economics and sustainability of these fuels. Between 2000 and 2012, INL conducted a campaign to quantify the economics and sustainability of moving biomass from standing in the field or stand to the throat of the biomass conversion process. The goal of this program was to establish the current costs based on conventional equipment and processes, design improvements to the current system, and to mark annual improvements based on higher efficiencies or better designs. The 2012 programmatic target was to demonstrate a delivered biomass logistics cost of 35 USD/dry ton. This goal was successfully achieved in 2012 by implementing field and process demonstration unit-scale data from harvest, collection, storage, preprocessing, handling, and transportation operations into INL’s biomass logistics model. Looking forward to 2017, the programmatic target is to supply biomass to the conversion facilities at a total cost of 80 USD/dry ton and on specification with in-feed requirements. The goal of the 2017 Design Case is to enable expansion of biofuels production beyond highly productive resource areas by breaking the reliance of cost-competitive biofuel production on a single, abundant, low-cost feedstock. If this goal is not achieved, biofuel plants are destined to be small and/or clustered in select regions of the country that have a lock on low-cost feedstock. To put the 2017 cost target into perspective of past accomplishments of the cellulosic ethanol pathway, the 80 USD target encompasses total delivered feedstock cost, including both grower payment and logistics costs, while meeting all conversion in-feed quality targets. The 2012 35 USD programmatic target included only logistics costs with a limited focus on biomass quality

09 BIOMASS FUELS↗

DOE OSTI2013

Army Net Zero. Water Balance and Roadmap Programmatic Summary

In 2011, the Department of the Army created the net zero initiative to advance the sustainability of the Army by managing natural resources with the goal of establishing net zero installations. The Net Zero concept is founded upon the idea of consuming natural resources responsibly based upon knowledge of long-term resource availability, creating a sustainable environment to support the installation’s long-term mission. The Army is pursuing net zero programs in energy, water, and waste. To kick off the net zero initiative, the Army selected installations to demonstrate the concept of net zero energy, water, and waste. This document is an overview of assessments performed at the eight net zero water installations. Each assessment included a water balance and a roadmap intended to provide pilot installations with a strategic approach to achieve net zero goals.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1975

Energy: An annotated bibliography

This bibliography is the first update of a previous energy bibliography dated August 1974. It contains approximately 3,300 selected references on energy and energy related topics from bibliographic sources dated August 1974 through December 1974. The references are arranged by date, with the latest works first, in subject categories. (1) Energy and power - general; resources, supply/demand, and forecasting; policy, legislation, and regulation; research and development, environment; consumption and economics; conservation; and systems analysis. (2) Energy and power sources - general; fossil fuels; hydrogen and other fuels; organic wastes and waste heat; nuclear; geothermal; solar; wind; ocean/water; magnetohydrodynamics and electrohydrodynamics; and gas and steam turbines. (3) Energy and power storage and transmission.

Blow, S. J.↗

NASA NTRS1974

Coastal wetlands - Prospects for satellite inventory

It is pointed out that coastal wetlands are among the nation's most valuable natural resources. A relatively low cost and moderately accurate method for mapping these areas would, therefore, be very attractive. It appears that such a method could be found by utilizing ERTS-1 data. Two test sites were selected for an intensive study of the feasibility of such an approach. One test area involves a salt marsh complex located at the mouth of the Chincoteague Bay in Virginia. The second area constitutes a near-saline marsh at the mouth of the Nanticoke River, Maryland. The study shows that ERTS-1 digital data provide maximum gray-level resolution for the mapping of wetland species and features.

Anderson, R. R.↗

NASA NTRS1977

Elementary school aerospace activities: A resource for teachers

The chronological development of the story of man and flight, with emphasis on space flight, is presented in 10 units designed as a resource for elementary school teachers. Future exploration of space and the utlization of space flight capabilities are included. Each unit contains an outline, a list of suggested activities for correlation, a bibliography, and a list of selected audiovisual materials. A glossary of aerospace terms is included. Topics cover: earth characteristics that affect flight; flight in atmosphere, rockets, technological advances, unmanned Earth satellites, umanned exploration of the solar system, life support systems; astronauts, man in space, and projections for the future.

Source record↗

NASA NTRS1979

Energy: An annotated selected bibliography

This updated bibliography contains approximately 7,000 selected references on energy and energy related topics from bibliographic and other data sources from June 1977. Under each subject heading the entries are arranged by the data, with the latest works first. Subject headings include: resources supply/demand, and forecasting; policy, legislation, and regulation; environment; consumption, conservation, and economics; analysis, systems, and modeling, and information sources and documentation. Fossil fuels, hydrogen and other fuels, liquid/solid wastes and biomass, waste heat utilization, and nuclear power sources are also included.

Blow, S. J.↗

NASA NTRS1981

Combustion experimentation aboard the space transportation system

A description is presented of the preliminary concept, specifications, and general requirements of a proposed Combustion Facility (CF) for the Spacelab payload of the Space Transportation System. The CF will permit an experimenter to use suitably contained liquid, gas, or solid fuels. He can specify and establish the composition and pressure level of the atmosphere in which the combustion will take place. It will be possible to characterize the experiment with common types of instrumentation as well as selected specialized equipment, to study the combustion process visually by direct observation and by motion picture coverage, and to obtain time histories of pertinent experimental parameters. During an experimental period, the CF will depend on Spacelab resources for power, heat rejection, and vacuum. Activating the CF and preparing it for the various experiments, performing the experiments, and shutting down the facility will be largely manual operations performed by flight personnel.

Dewitt, R. L.↗

NASA NTRS1986

Hybrid routing technique for a fault-tolerant, integrated information network

The evolutionary growth of the space station and the diverse activities onboard are expected to require a hierarchy of integrated, local area networks capable of supporting data, voice, and video communications. In addition, fault-tolerant network operation is necessary to protect communications between critical systems attached to the net and to relieve the valuable human resources onboard the space station of time-critical data system repair tasks. A key issue for the design of the fault-tolerant, integrated network is the development of a robust routing algorithm which dynamically selects the optimum communication paths through the net. A routing technique is described that adapts to topological changes in the network to support fault-tolerant operation and system evolvability.

Meredith, B. D.↗

NASA NTRS1989

AdaNET Dynamic Software Inventory (DSI) prototype component acquisition plan

A component acquisition plan contains the information needed to evaluate, select, and acquire software and hardware components necessary for successful completion of the AdaNET Dynamic Software Inventory (DSI) Management System Prototype. This plan will evolve and be applicable to all phases of the DSI prototype development. Resources, budgets, schedules, and organizations related to component acquisition activities are provided. A purpose and description of a software or hardware component which is to be acquired are presented. Since this is a plan for acquisition of all components, this section is not applicable. The procurement activities and events conducted by the acquirer are described and who is responsible is identified, where the activity will be performed, and when the activities will occur for each planned procurement. Acquisition requirements describe the specific requirements and standards to be followed during component acquisition. The activities which will take place during component acquisition are described. A list of abbreviations and acronyms, and a glossary are contained.

Hanley, Lionel↗

NASA NTRS1998

Worldwide Research, Worldwide Participation: Web-Based Test Logger

Thanks to the World Wide Web, a new paradigm has been born. ESCORT (steady state data system) facilities can now be configured to use a Web-based test logger, enabling worldwide participation in tests. NASA Lewis Research Center's new Web-based test logger for ESCORT automatically writes selected test and facility parameters to a browser and allows researchers to insert comments. All data can be viewed in real time via Internet connections, so anyone with a Web browser and the correct URL (universal resource locator, or Web address) can interactively participate. As the test proceeds and ESCORT data are taken, Web browsers connected to the logger are updated automatically. The use of this logger has demonstrated several benefits. First, researchers are free from manual data entry and are able to focus more on the tests. Second, research logs can be printed in report format immediately after (or during) a test. And finally, all test information is readily available to an international public.

Clark, David A.↗

NASA NTRS2006

Tool for Analysis and Reduction of Scientific Data

The Automated Scheduling and Planning Environment (ASPEN) computer program has been updated to version 3.0. ASPEN as a whole (up to version 2.0) has been summarized, and selected aspects of ASPEN have been discussed in several previous NASA Tech Briefs articles. Restated briefly, ASPEN is a modular, reconfigurable, application software framework for solving batch problems that involve reasoning about time, activities, states, and resources. Applications of ASPEN can include planning spacecraft missions, scheduling of personnel, and managing supply chains, inventories, and production lines. ASPEN 3.0 can be customized for a wide range of applications and for a variety of computing environments that include various central processing units and randomaccess memories. Domain-specific reasoning modules (e.g., modules for determining orbits for spacecraft) can easily be plugged into ASPEN 3.0. Improvements over other, similar software that have been incorporated into ASPEN 3.0 include a provision for more expressive time-line values, new parsing capabilities afforded by an ASPEN language based on Extensible Markup Language, improved search capabilities, and improved interfaces to other, utility-type software (notably including MATLAB).

James, Mark↗

NASA NTRS2012

Development of Carbon Dioxide Removal Systems for Advanced Exploration Systems

"NASA's Advanced Exploration Systems (AES) program is pioneering new approaches for rapidly developing prototype systems, demonstrating key capabilities, and validating operational concepts for future human missions beyond Earth orbit" (NASA 2012). These forays beyond the confines of earth's gravity will place unprecedented demands on launch systems. They must not only blast out of earth's gravity well as during the Apollo moon missions, but also launch the supplies needed to sustain a crew over longer periods for exploration missions beyond earth's moon. Thus all spacecraft systems, including those for the separation of metabolic carbon dioxide and water from a crewed vehicle, must be minimized with respect to mass, power, and volume. Emphasis is also placed on system robustness both to minimize replacement parts and ensure crew safety when a quick return to earth is not possible. Current efforts are focused on improving the current state-of-the-art systems utilizing fixed beds of sorbent pellets by seeking more robust pelletized sorbents, evaluating structured sorbents, and examining alternate bed configurations to improve system efficiency and reliability. These development efforts combine testing of sub-scale systems and multi-physics computer simulations to evaluate candidate approaches, select the best performing options, and optimize the configuration of the selected approach, which is then implemented in a full-scale integrated atmosphere revitalization test. This paper describes the carbon dioxide (CO2) removal hardware design and sorbent screening and characterization effort in support of the Atmosphere Resource Recovery and Environmental Monitoring (ARREM) project within the AES program. A companion paper discusses development of atmosphere revitalization models and simulations for this project.

Knox, James C.↗

NASA NTRS2022

FY22 X-Hab: Colorado School of Mines: Planetary Resource & In-Situ Material Habitat Outfitting for Space Exploration (PRISM-HOUSE)

The Colorado School of Mines (CSM) was awarded a project under the Moon to Mars eXploration Systems and Habitation (M2M X-Hab) Academic Innovation Challenge on June 10, 2021 for the proposed Planetary Resource & In-Situ Material Habitat Outfitting for Space Exploration (PRISM-HOUSE) lunar habitat system. The project deliverables have been executed concurrently with coursework in the CSM Space Resources program, specifically for the Space Resources Project I & II classes. A team was established in the fall semester of 2021 and a Systems Engineering process was followed to brainstorm initial concepts, determine objectives, flow down top-level requirements, and identify areas for which the project could best further the understanding of the overall system through targeted detailed design and design evaluation testing. This report summarizes the overall project, as well as specific work completed in the spring semester of 2022. PRISM-HOUSE is a lunar habitat system that is deployed on the lunar surface robotically and supports safe, long-term human occupancy while maximizing the use of in-situ resources and minimizing the mass of supplies and equipment that must be delivered from Earth. In this report, the team provides an overview and description of the objectives, the system, and how the current design was selected from various alternatives, as well as the resulting products of systems engineering tasks such as product and specification trees and flow-down requirements. A review of current risks and planned mitigation are reviewed. Four key PRISM-HOUSE systems are explored: the inflatable Habitat, External Structures & Environmental Protection (ESEP), Human Interior Goods (HIG), and ECLSS & Remote Outfitting (E&RO); for each, the team provides a detailed system description and an overview of analyses performed supporting final design, followed by a review of each Design Evaluation Test (DET) performed and resulting conclusions. The report closes with a suggestion of next steps.

Peter Corwin↗