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DOE OSTI2022

Biochemical Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels and Products (2021 State of Technology and Future Research)

The annual State of Technology (SOT) assessment is an essential activity for biochemical platform research. It allows the impact of research progress to be quantified in terms of economic improvements in the overall cellulosic biofuel production process for a particular conversion pathway. As such, initial benchmarks can be established for currently demonstrated performance and progress can be tracked towards out-year goals to ultimately demonstrate cost-competitive cellulosic biofuel technology. The purpose of this report is to benchmark the latest experimental developments across a number of potential bioconversion pathways as quantified by modeled minimum fuel selling prices (MFSPs), as a measure of current status relative to those final targets. For this state of technology, TEA models were run for two separate biological conversion pathways to fuels, based on available data for integrated biomass deconstruction and hydrolysate processing; namely carboxylic acids (primarily butyric acid) and diols (2,3-butanediol [BDO]), reflecting NREL's recently-published 2018 biochemical design report focused on those two pathways. The models were run across three scenarios for lignin utilization, namely combustion, conversion to coproducts based on "base case" performance with biomass hydrolysate, and conversion to coproducts based on "high" performance demonstrated with model lignin monomer components. A key improvement reflected in the 2021 SOT is centered around making use of the latest lignin conversion data, which over the past year focused primarily on production of ß-ketoadipate (BKA) as a more optimal molecule compared to the closely-related adipic acid coproduct of prior recent focus, both in terms of superior product properties and biology, as well as reduced processing complexity (reducing two steps for sequential production of muconate followed by hydrogenation to adipic acid down to a single step for direct production of BKA). This update translated to a roughly 17% increase in mass yield of final coproduct output at a nearly four-fold increase in fermentation productivity on lignin monomers relative to prior 2020 SOT benchmarks for muconic/adipic acid production.

09 BIOMASS FUELS↗

NASA NTRSDate not supplied

Advanced 2030 Single Aisle Aircraft Modeling for the Electrified Powertrain Flight Demonstration Program

The NASA Electrified Powertrain Flight Demonstration Program is aimed at advancing electrified powertrains for future aircraft platforms through flight demonstrations for various passenger classes and power levels. The objective of this paper is to establish non-electrified reference models for 2030 aircraft with advanced technologies for the large single aisle (150 passenger) and small single aisle (100 passenger) vehicle classes. Current state-of-art aircraft are first identified and modeled using a proprietary design tool called Environmental Design Space. Next, through a comprehensive literature review, engine, airframe and composite material technologies that are expected to be available by 2030 are identified, and their respective benefits are applied to the 2030 vehicles. The engine cycle and the aircraft design are then optimized to provide the maximum fuel burn benefit while meeting all the specified aircraft requirements. While the large single aisle aircraft range requirement is kept the same as the current state-of-art aircraft, the small single aisle aircraft is optimized for a reduced range of 1000 nmi. Expected fuel burn benefit from these technologies along with any propulsive, aerodynamic and weight benefit will be summarized in this paper.

single aisle aircraft↗

NASA NTRS1997

Rapid Modeling, Assembly and Simulation in Design Optimization

A new capability for design is reviewed. This capability provides for rapid assembly of detail finite element models early in the design process where costs are most effectively impacted. This creates an engineering environment which enables comprehensive analysis and design optimization early in the design process. Graphical interactive computing makes it possible for the engineer to interact with the design while performing comprehensive design studies. This rapid assembly capability is enabled by the use of Interface Technology, to couple independently created models which can be archived and made accessible to the designer. Results are presented to demonstrate the capability.

Housner, Jerry↗

DOE OSTI2024

Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data

Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational expense of high-throughput configurational sampling with density functional theory (DFT), surrogate modeling strategies like cluster expansion are many orders of magnitude more efficient but can be difficult to construct in systems with high compositional complexity. We therefore employ minimal-complexity graph neural network models that accurately predict and can even extrapolate to out-of-train distribution formation energies of DFT-relaxed structures from an ideal (unrelaxed) crystallographic representation. This enables the large-scale sampling necessary for various thermodynamic property predictions that may otherwise be intractable and can be achieved with small training data sets. Two exemplars, optimizing the thermodynamic stability of low-density high-entropy alloys and modulating the plateau pressure of hydrogen in metal alloys, demonstrate the power of this approach, which can be extended to a variety of materials discovery and modeling problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Multi-Stage Modeling With Recourse Decisions for Solving Stochastic Complementarity Problems With an Application in Energy

This paper presents a multi-stage model with recourse decisions for solving complementarity problems in a competitive electricity market under uncertainty, while also considering renewable energy technologies and battery storage utilization. The model is based on a Nash-Cournot formulation of imperfect competition among power producers. We analyze the value of variable renewable energy (VRE) and battery storage under different uncertainties, such as demand level and VRE availability. To illustrate the proposed model, we apply it to three- bus five-player model and analyze different cases varying costs, including a user-optimal perspective (with market power) and a system-optimal perspective (with central planning). We also consider the potential for congestion in the system by restricting the transmission capacity between a single interface that connects two buses. Our findings show that increasing the battery storage capacity results in a decrease in the need for perfect information about future uncertainties. Additionally, as the model allows for more uncertainty, it becomes more apparent that the stochastic mixed complementarity problem (MCP) has an advantage over a deterministic equivalent. We propose the use of the Value of the Stochastic Equilibrium Solution (VSES) as a quality metric to compare the stochastic MCP with its deterministic equivalent. Overall, expanding battery storage capacity can lower the maximum, mean, and variance values of delivered prices, but there are diminishing returns to this approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2011

Integrated Modeling, Mapping, and Simulation (IMMS) Framework for Exercise and Response Planning

EmergenCy management personnel at federal, stale, and local levels can benefit from the increased situational awareness and operational efficiency afforded by simulation and modeling for emergency preparedness, including planning, training and exercises. To support this goal, the Department of Homeland Security's Science & Technology Directorate is funding the Integrated Modeling, Mapping, and Simulation (IMMS) program to create an integrating framework that brings together diverse models for use by the emergency response community. SUMMIT, one piece of the IMMS program, is the initial software framework that connects users such as emergency planners and exercise developers with modeling resources, bridging the gap in expertise and technical skills between these two communities. SUMMIT was recently deployed to support exercise planning for National Level Exercise 2010. Threat, casualty. infrastructure, and medical surge models were combined within SUMMIT to estimate health care resource requirements for the exercise ground truth.

Mapar, Jalal↗

NASA NTRS2014

The Status of Spacecraft Bus and Platform Technology Development Under the NASA ISPT Program

The In-Space Propulsion Technology (ISPT) program is developing spacecraft bus and platform technologies that will enable or enhance NASA robotic science missions. The ISPT program is currently developing technology in three areas that include Propulsion System Technologies, Entry Vehicle Technologies, and Systems Mission Analysis. ISPTs propulsion technologies include: 1) NASAs Evolutionary Xenon Thruster (NEXT) ion propulsion system, a 0.6-7 kW throttle-able gridded ion system; 2) a Hall-effect electric propulsion (HEP) system for sample return and low cost missions; 3) the Advanced Xenon Flow Control System (AXFS); ultra-lightweight propellant tank technologies (ULTT); and propulsion technologies for a Mars Ascent Vehicle (MAV). The AXFS and ULTT are two component technologies being developed with nearer-term flight infusion in mind, whereas NEXT and the HEP are being developed as EP systems. ISPTs entry vehicle technologies are: 1) Aerocapture technology development with investments in a family of thermal protection system (TPS) materials and structures; guidance, navigation, and control (GNC) models of blunt-body rigid aeroshells; and aerothermal effect models; and 2) Multi-mission technologies for Earth Entry Vehicles (MMEEV) for sample return missions. The Systems Mission Analysis area is focused on developing tools and assessing the application of propulsion, entry vehicle, and spacecraft bus technologies to a wide variety of mission concepts. Several of the ISPT technologies are related to sample return missions and other spacecraft bus technology needs like: MAV propulsion, MMEEV, and electric propulsion. These technologies, as well as Aerocapture, are more vehicle and mission-focused, and present a different set of technology development challenges. These in-space propulsion technologies are applicable, and potentially enabling for future NASA Discovery, New Frontiers, Flagship and sample return missions currently under consideration. This paper provides a brief overview of the ISPT program, describing the development status and technology infusion readiness.

electric propulsion↗

DOE OSTI2024

A Mass‐Conserving‐Perceptron for Machine‐Learning‐Based Modeling of Geoscientific Systems

Although decades of effort have been devoted to building Physical-Conceptual (PC) models for predicting the time-series evolution of geoscientific systems, recent work shows that Machine Learning (ML) based Gated Recurrent Neural Network technology can be used to develop models that are much more accurate. However, the difficulty of extracting physical understanding from ML-based models complicates their utility for enhancing scientific knowledge regarding system structure and function. Here, we propose a physically interpretable Mass-Conserving-Perceptron (MCP) as a way to bridge the gap between PC-based and ML-based modeling approaches. The MCP exploits the inherent isomorphism between the directed graph structures underlying both PC models and GRNNs to explicitly represent the mass-conserving nature of physical processes while enabling the functional nature of such processes to be directly learned (in an interpretable manner) from available data using off-the-shelf ML technology. As a proof of concept, we investigate the functional expressivity (capacity) of the MCP, explore its ability to parsimoniously represent the rainfall-runoff (RR) dynamics of the Leaf River Basin, and demonstrate its utility for scientific hypothesis testing. To conclude, we discuss extensions of the concept to enable ML-based physical-conceptual representation of the coupled nature of mass-energy-information flows through geoscientific systems.

58 GEOSCIENCES↗

DOE OSTI2025

Geospatial Data Workflow Orchestration and Architecture

In an era characterized by explosive growth in geospatial data, the selection of appropriate technologies for data storage, processing, and orchestration is critical for organizations aiming to maintain competitive advantages. This white paper provides a comprehensive analysis of how Oak Ridge National Laboratory (ORNL) has effectively employed various cloud technologies, including containerized applications, container orchestrators, and workflow orchestrators, to develop robust geospatial data processing solutions. We explore the fundamental concepts behind these technologies and compare multiple deployment models tailored to diverse use cases. Our findings conclude that while Kubernetes has emerged as the preferred platform for truly scalable and fault-tolerant production workflows, the choice of workflow orchestration tool requires careful consideration of team needs, pipeline complexity, and deployment environments. This paper aims to serve as a strategic guide for organizations leveraging geospatial data, articulating the balance between technology choices and practical implementation to enhance workflow efficacy and scalability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

WaterTAP3 (The Water Technoeconomic Assessment Pipe-Parity Platform)

The Water Technoeconomic Assessment Pipe-Parity Platform (WaterTAP3) was developed under the National Alliance for Water Innovation (NAWI) to facilitate consistent technoeconomic assessments of desalination treatment trains. The WaterTAP3 is an analytically robust modeling tool that can be used to evaluate water technology cost, energy, environmental, and resiliency tradeoffs across different water sources, sectors, and scales. The model simulates steady-state water treatment train performance and costs including flow and constituent mass balance across unit processes, based on source water conditions, configurations of treatment technologies, and system-level techno-economic assumptions. Users can build a new treatment train by connecting any number of unit processes, specific for their context and system, or selecting a train from the treatment train library. The model contains various technical and cost parameter options for a range of treatment processes and a library of influent water quality characteristics for a variety of source waters and case studies. Users can customize water quality parameters to evaluate the technology performance in their context. The model can be set up for different assessment needs including simulation, optimization, and uncertainty and sensitivity analyses. The results from WaterTAP3 can help identify trade-offs among the different system performance metrics, with insight on how particular technologies or systems promote pipe-parity. The flexibility and comprehensive scope of the tool makes it a promising solution to industry-wide water technoeconomic evaluations, leading to more informed water investment decisions and technologies. As a user-friendly, open-source platform, WaterTAP3 can be used by industry, academia, policymakers, planners, and those with or without extensive analytical experience.

Miara, Ariel↗

DOE OSTI2021

Water Technoeconomic Assessment Pipe-Parity Platform (WaterTAP3)

Miara, Ariel↗

NASA NTRS1980

Solar energy market penetration models - Science or number mysticism

The forecast market potential of a solar technology is an important factor determining its R&D funding. Since solar energy market penetration models are the method used to forecast market potential, they have a pivotal role in a solar technology's development. This paper critiques the applicability of the most common solar energy market penetration models. It is argued that the assumptions underlying the foundations of rigorously developed models, or the absence of a reasonable foundation for the remaining models, restrict their applicability.

Warren, E. H., Jr.↗

NASA NTRS2018

Predictive Thermal Control (PTC) Technology to Enable Thermally Stable Telescopes

Validate models that predict thermal optical performance of real mirrors and structure based on their structural designs and constituent material properties, i.e. CTE distribution, thermal conductivity, thermal mass, etc.. Derive thermal system stability specifications from science-driven wavefront-stability requirement. Demonstrate utility of PTC system for achieving thermal stability.

Space Mirror Technology↗

NASA NTRS1988

Life modeling of thermal barrier coatings for aircraft gas turbine engines

Thermal barrier coating life models developed under the NASA Lewis Research Center's Hot Section Technology (HOST) program are summarized. An initial laboratory model and three design-capable models are discussed. Current understanding of coating failure mechanisms are also summarized.

Thermal barrier coatings↗

NASA NTRS1988

Life modeling of thermal barrier coatings for aircraft gas turbine engines

Thermal barrier coating life models developed under the NASA Lewis Research Center's Hot Section Technology (HOST) Program are summarized. An initial laboratory model and three design-capable models are discussed. Current understanding of coating failure mechanisms are also summarized.

Miller, R. A.↗

NASA NTRS1989

Life modeling of thermal barrier coatings for aircraft gas turbine engines

R A Miller↗

NASA NTRS2008

Computer Model Locates Environmental Hazards

Catherine Huybrechts Burton founded San Francisco-based Endpoint Environmental (2E) LLC in 2005 while she was a student intern and project manager at Ames Research Center with NASA's DEVELOP program. The 2E team created the Tire Identification from Reflectance model, which algorithmically processes satellite images using turnkey technology to retain only the darkest parts of an image. This model allows 2E to locate piles of rubber tires, which often are stockpiled illegally and cause hazardous environmental conditions and fires.

Source record↗

NASA NTRS2013

PROcess Based Diagnostics PROBE

Many of the aspects of the climate system that are of the greatest interest (e.g., the sensitivity of the system to external forcings) are emergent properties that arise via the complex interplay between disparate processes. This is also true for climate models most diagnostics are not a function of an isolated portion of source code, but rather are affected by multiple components and procedures. Thus any model-observation mismatch is hard to attribute to any specific piece of code or imperfection in a specific model assumption. An alternative approach is to identify diagnostics that are more closely tied to specific processes -- implying that if a mismatch is found, it should be much easier to identify and address specific algorithmic choices that will improve the simulation. However, this approach requires looking at model output and observational data in a more sophisticated way than the more traditional production of monthly or annual mean quantities. The data must instead be filtered in time and space for examples of the specific process being targeted.We are developing a data analysis environment called PROcess-Based Explorer (PROBE) that seeks to enable efficient and systematic computation of process-based diagnostics on very large sets of data. In this environment, investigators can define arbitrarily complex filters and then seamlessly perform computations in parallel on the filtered output from their model. The same analysis can be performed on additional related data sets (e.g., reanalyses) thereby enabling routine comparisons between model and observational data. PROBE also incorporates workflow technology to automatically update computed diagnostics for subsequent executions of a model. In this presentation, we will discuss the design and current status of PROBE as well as share results from some preliminary use cases.

PROBE↗