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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Rapid design of top-performing metal-organic frameworks with qualitative representations of building blocks

Abstract Data-driven materials design often encounters challenges where systems possess qualitative (categorical) information. Specifically, representing Metal-organic frameworks (MOFs) through different building blocks poses a challenge for designers to incorporate qualitative information into design optimization, and leads to a combinatorial challenge, with large number of MOFs that could be explored. In this work, we integrated Latent Variable Gaussian Process (LVGP) and Multi-Objective Batch-Bayesian Optimization (MOBBO) to identify top-performing MOFs adaptively, autonomously, and efficiently. We showcased that our method (i) requires no specific physical descriptors and only uses building blocks that construct the MOFs for global optimization through qualitative representations, (ii) is application and property independent, and (iii) provides an interpretable model of building blocks with physical justification. By searching only ~1% of the design space, LVGP-MOBBO identified all MOFs on the Pareto front and 97% of the 50 top-performing designs for the CO 2 working capacity and CO 2 /N 2 selectivity properties.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Stochastic machine learning via sigma profiles to build a digital chemical space

This work establishes a different paradigm on digital molecular spaces and their efficient navigation by exploiting sigma profiles. To do so, the remarkable capability of Gaussian processes (GPs), a type of stochastic machine learning model, to correlate and predict physicochemical properties from sigma profiles is demonstrated, outperforming state-of-the-art neural networks previously published. The amount of chemical information encoded in sigma profiles eases the learning burden of machine learning models, permitting the training of GPs on small datasets which, due to their negligible computational cost and ease of implementation, are ideal models to be combined with optimization tools such as gradient search or Bayesian optimization (BO). Gradient search is used to efficiently navigate the sigma profile digital space, quickly converging to local extrema of target physicochemical properties. While this requires the availability of pretrained GP models on existing datasets, such limitations are eliminated with the implementation of BO, which can find global extrema with a limited number of iterations. A remarkable example of this is that of BO toward boiling temperature optimization. Holding no knowledge of chemistry except for the sigma profile and boiling temperature of carbon monoxide (the worst possible initial guess), BO finds the global maximum of the available boiling temperature dataset (over 1,000 molecules encompassing more than 40 families of organic and inorganic compounds) in just 15 iterations (i.e., 15 property measurements), cementing sigma profiles as a powerful digital chemical space for molecular optimization and discovery, particularly when little to no experimental data is initially available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

MaTableGPT: GPT‐Based Table Data Extractor from Materials Science Literature

Abstract Efficiently extracting data from tables in the scientific literature is pivotal for building large‐scale databases. However, the tables reported in materials science papers exist in highly diverse forms; thus, rule‐based extractions are an ineffective approach. To overcome this challenge, the study presents MaTableGPT, which is a GPT‐based table data extractor from the materials science literature. MaTableGPT features key strategies of table data representation and table splitting for better GPT comprehension and filtering hallucinated information through follow‐up questions. When applied to a vast volume of water splitting catalysis literature, MaTableGPT achieves an extraction accuracy (total F1 score) of up to 96.8%. Through comprehensive evaluations of the GPT usage cost, labeling cost, and extraction accuracy for the learning methods of zero‐shot, few‐shot, and fine‐tuning, the study presents a Pareto‐front mapping where the few‐shot learning method is found to be the most balanced solution owing to both its high extraction accuracy (total F1 score >95%) and low cost (GPT usage cost of 5.97 US dollars and labeling cost of 10 I/O paired examples). The statistical analyses conducted on the database generated by MaTableGPT revealed valuable insights into the distribution of the overpotential and elemental utilization across the reported catalysts in the water splitting literature.

Yi, Gyeong Hoon [Computational Science Research Ce↗

DOE OSTI2024

A methodology for selection of solid desiccants in energy recovery ventilators

Controlling indoor humidity levels is essential for maintaining acceptable indoor air quality in buildings. The use of energy recovery ventilators (ERVs) is an energy-efficient way to regulate indoor air humidity. Fixed-bed regenerators and rotary wheels are widely used ERVs because of their high sensible and latent effectiveness. These ERVs are made of desiccant-coated substrates, which enable them to transfer moisture between the supply and exhaust air streams. However, the moisture transfer ability of ERVs depends on the physiochemical and sorption properties of desiccants. Extensive, full-scale experiments are required to determine the best desiccant material for these systems. This paper presents a simplified method of selecting suitable desiccant materials for ERVs. The methodology involves important characterization methods, literature correlations for performance prediction, and cost-effective testing methods prior to full-scale testing, and full-scale test methods are discussed in detail. Furthermore, the performance of a few newly derived materials is evaluated and compared with that of conventional desiccants such as silica gel and molecular sieves. The highest latent effectiveness was obtained for composite of super absorbent polymer (SAP) with potassium formate (SAP-HCO2K-50 %), all-polymer porous solid desiccant (APPSD) and metal organic framework (MOF)–MIL–101 (Cr), followed by activated carbon fibre felt (ACFF) Silica sol-LiCl30, SAP, silica gel, MOF–303, and molecular sieve. Researchers and manufacturers would benefit from the proposed methodology and presented data in developing new desiccant materials for ERV applications.

Energy recovery↗

DOE OSTI2021

An Improved CRISPR Interference Tool to Engineer Rhodococcus opacus

Rhodococcus opacus is a non-model bacterium that is well suited for valorizing lignin. Despite recent advances in our systems-level understanding of its versatile metabolism, studies of its gene functions at a single gene level are still lagging. Elucidating gene functions in non-model organisms is challenging due to limited genetic engineering tools that are convenient to use. To address this issue, we developed a simple gene repression system based on CRISPR interference (CRISPRi). This gene repression system uses a T 7 RNA polymerase system to express a small guide RNA, demonstrating improved repression compared to the previously demonstrated CRISPRi system (i.e., the maximum repression efficiency improved from 58% to 85%). Additionally, our cloning strategy allows for building multiple CRISPRi plasmids in parallel without any PCR step, facilitating the engineering of this GC-rich organism. Using the improved CRISPRi system, we confirmed the annotated roles of four metabolic pathway genes, which had been identified by our previous transcriptomic analysis to be related to the consumption of benzoate, vanillate, catechol, and acetate. Furthermore, we showed our tool’s utility by demonstrating the inducible accumulation of muconate that is a precursor of adipic acid, an important monomer for nylon production. While the maximum muconate yield obtained using our tool was 30% of the yield obtained using gene knockout, our tool showed its inducibility and partial repressibility. In conclusion, our CRISPRi tool will be useful to facilitate functional studies of this non-model organism and engineer this promising microbial chassis for lignin valorization.

09 BIOMASS FUELS↗

DOE OSTI2022

A global comparison of building decarbonization scenarios by 2050 towards 1.5–2 °C targets

Buildings play a key role in the transition to a low-carbon-energy system and in achieving Paris Agreement climate targets. Analyzing potential scenarios for building decarbonization in different socioeconomic contexts is a crucial step to develop national and transnational roadmaps to achieve global emission reduction targets. This study integrates building stock energy models for 32 countries across four continents to create carbon emission mitigation reference scenarios and decarbonization scenarios by 2050, covering 60% of today’s global building emissions. These decarbonization pathways are compared to those from global models. Results demonstrate that reference scenarios are in all countries insufficient to achieve substantial decarbonization and lead, in some regions, to significant increases, i.e., China and South America. Decarbonization scenarios lead to substantial carbon reductions within the range projected in the 2 °C scenario but are still insufficient to achieve the decarbonization goals under the 1.5 °C scenario.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

Direct prediction of inelastic neutron scattering spectra from the crystal structure*

Abstract Inelastic neutron scattering (INS) is a powerful technique to study vibrational dynamics of materials with several unique advantages. However, analysis and interpretation of INS spectra often require advanced modeling that needs specialized computing resources and relevant expertise. This difficulty is compounded by the limited experimental resources available to perform INS measurements. In this work, we develop a machine-learning based predictive framework which is capable of directly predicting both one-dimensional INS spectra and two-dimensional INS spectra with additional momentum resolution. By integrating symmetry-aware neural networks with autoencoders, and using a large scale synthetic INS database, high-dimensional spectral data are compressed into a latent-space representation, and a high-quality spectra prediction is achieved by using only atomic coordinates as input. Our work offers an efficient approach to predict complex multi-dimensional neutron spectra directly from simple input; it allows for improved efficiency in using the limited INS measurement resources, and sheds light on building structure-property relationships in a variety of on-the-fly experimental data analysis scenarios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

An open-access simulated earthquake ground-motion database for an M7 Hayward Fault earthquake in the San Francisco Bay Region

Comprehensive understanding of earthquake ground motions, particularly in the near-fault region of large-magnitude events, is limited by gaps in strong-motion data. This challenge is prominent in areas with high seismic hazard but infrequent large earthquakes where data is sparse and difficult to interpret. These data limitations lead to uncertainties in the development of site-specific ground motions, which are crucial for engineering risk assessments. To address these challenges, physics-based regional-scale ground-motion simulations have been developed. With the emergence of exaflop-scale computing ecosystems, it is now possible to simulate regional earthquake processes at unprecedented fidelity and generate the large number of fault rupture realizations necessary to characterize both intra- and inter-event ground-motion variability. This article introduces a new database of simulated earthquake ground motions, created for applications in earthquake engineering, earthquake planning, and emergency response. The inaugural version of the database features simulated ground motions for a magnitude 7 Hayward Fault earthquake in the San Francisco Bay Region (SFBR), using the EarthQuake SIMulation (EQSIM) simulation framework and the Graves–Pitarka kinematic rupture model. The aim is to provide high-fidelity, spatially dense, three-component motions generated on the Department of Energy’s (DOE) newest generation of graphics processing unit (GPU)-accelerated supercomputers. These motions are being made openly available to the engineering, scientific, and disaster planning communities. In addition, this work develops protocols for the efficient dissemination of these large data sets and emphasizes community engagement to build confidence in their application. This article discusses the methodology behind the data, underlying software verification and validation, scalable data management, and a user interface for data access. The goal is to facilitate widespread use and elicit expert feedback to maximize the utility and exploitation of simulated motions. While the initial focus is on the San Francisco Region, simulations for additional regions will be added as the DOE program progresses.

Simulated ground-motion database↗

DOE OSTI2021

Microgrid Fast Charging Station (MFCS) Design Platform Project (Summary Report)

This report documents the important steps and outcomes of the Microgrid Fast Charging Station (MFCS) Design Platform project, executed by XENDEE Corporation and its testing and validation by Idaho National Laboratory (INL). This final summary report builds on the first summary released on April 30th, 2021 and adds the final results from the Hardware in the Loop (HIL) simulations and tests, which have been completed July 14th 2021. With this report XENDEE Corporation and Idaho National Laboratory conclude the first version of the Microgrid Fast Charging Station (MFCS) Design Platform as well as all related tests and validations for two in-depth case studies for islanded and non-islanded operation. The platform itself utilizes XENDEE’s advanced modeling systems and INL’s HIL system to ensure project viability and technical feasibility. It also intelligently maps all cables, transformers, and distributed technology interactions to anticipate and mitigate problems during peak usage or adverse conditions. Finally, the system is designed to optimize dispatch and generation at each time step of the day allowing the Microgrid to take advantage of energy sales to the utility and best manage the charging of an electrical fleet. This allows operators to reliably build bankable Microgrid systems and to operate them to reach the maximum efficiency even under the dynamic needs of electric vehicle fast charging

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Bringing Fault Detection and Diagnostics (FDD) Tools into the Mainstream: Retro Commissioning and Continuous Commissioning of HVAC and Refrigeration Systems

HVAC systems in the commercial building sector consume about 3.4 quads of energy annually. Of all the HVAC systems, packaged rooftop air–conditioning units (RTUs) provide cooling and heating for over 60 percent of the commercial building floorspace (about 90 billion ft2) in the U.S. and they are a significant source of energy consumption and peak demand. All HVAC systems suffer from faults that impact thermal comfort and increase energy consumption. There are several commercially available Automated Fault Detection and Diagnostic (AFDD) tools on the market that can detect and diagnose faults, and if those faults are corrected, can save significant national energy. However, there are multiple market barriers for these tools including lack of independent verification of their performance in the field in terms of their technical capabilities, ease of use and installation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

DOE Zero Energy Ready Manufactured Housing: Subject Matter Expert Technical Assistance Summary

Manufactured homes offer American consumers an affordable option for decent single-family detached housing. For working-class American families in many U.S. markets, manufactured homes are the first step toward home ownership. They now make up 10% of all new homes constructed in the United States, with higher percentages in the south and in rural communities. To help encourage the production of homes that are more durable, healthy, efficient, and disaster resistant, the U.S. Department of Energy is bringing its building science research to the manufactured housing industry through DOE’s Zero Energy Ready Manufactured Home (ZER-MH) program, which provides technical assistance and voluntary guidelines to manufactured home builders. Homes built to these guidelines are better able to handle power outages and less likely to experience moisture issues, offering a better product option for American families. This higher quality is evidenced by energy modeling which shows homes manufactured to these voluntary guidelines will typically use half the energy of manufactured homes built to the current minimum requirements of the U.S. Department of Housing and Urban Development (HUD)’s Manufactured Housing and Construction Safety Standard (MHCSS). These homes can also reduce critical energy demand during the busiest hours of the day, typically late afternoon and early evening in the summer when air conditioning demand is highest and mornings in the winter when furnaces and heaters are heating up. Reducing electricity demand during these peak periods when electricity rates are at their highest reduces costs for American families while freeing up capacity on overburdened energy distribution networks. Builders participating in the DOE ZER-MH program are eligible for a tax incentive via the 45L tax credit, which helps to offset the costs of ZER-MH upgrades, enabling builders to offer these certified homes at no additional cost. Together these factors enable manufactured homes to offer home buyers a housing option that is both affordable to finance and affordable to operate, with lower monthly mortgage payments and lower monthly energy bills.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Advanced Building Construction Collaborative (Final Technical Report)

This report summarizes the outcomes of RMI’s five-year U.S. Department of Energy–funded Advanced Building Construction Collaborative (ABC-C), which accelerated adoption of high-performance construction through industry collaboration, market research, technology commercialization, and demand aggregation. It highlights the Collaborative’s achievements—including engagement of more than 130 organizations, support for over $637 million in funding for ABC companies, and recommendations to scale advanced building construction through coordinated market, policy, and investment strategies.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2022

Fast Characterization of Inducible Regions of Atrial Fibrillation Models With Multi-Fidelity Gaussian Process Classification

Computational models of atrial fibrillation have successfully been used to predict optimal ablation sites. A critical step to assess the effect of an ablation pattern is to pace the model from different, potentially random, locations to determine whether arrhythmias can be induced in the atria. In this work, we propose to use multi-fidelity Gaussian process classification on Riemannian manifolds to efficiently determine the regions in the atria where arrhythmias are inducible. We build a probabilistic classifier that operates directly on the atrial surface. We take advantage of lower resolution models to explore the atrial surface and combine seamlessly with high-resolution models to identify regions of inducibility. We test our methodology in 9 different cases, with different levels of fibrosis and ablation treatments, totalling 1,800 high resolution and 900 low resolution simulations of atrial fibrillation. When trained with 40 samples, our multi-fidelity classifier that combines low and high resolution models, shows a balanced accuracy that is, on average, 5.7% higher than a nearest neighbor classifier. We hope that this new technique will allow faster and more precise clinical applications of computational models for atrial fibrillation. All data and code accompanying this manuscript will be made publicly available at: https://github.com/fsahli/AtrialMFclass.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Decarbonization of Residential Building Energy Supply: Impact of Cogeneration System Performance on Energy, Environment, and Economics

Electrical and thermal loads of residential buildings present a unique opportunity for onsite power generation, and concomitant thermal energy generation, storage, and utilization, to decrease primary energy consumption and carbon dioxide intensity. This approach also improves resiliency and ability to address peak load burden effectively. Demand response programs and grid-interactive buildings are also essential to meet the energy needs of the 21st century while addressing climate impact. Given the significance of the scale of building energy consumption, this study investigates how cogeneration systems influence the primary energy consumption and carbon footprint in residential buildings. The impact of onsite power generation capacity, its electrical and thermal efficiency, and its cost, on total primary energy consumption, equivalent carbon dioxide emissions, operating expenditure, and, most importantly, thermal and electrical energy balance, is presented. The conditions at which a cogeneration approach loses its advantage as an energy efficient residential resource are identified as a function of electrical grid’s carbon footprint and primary energy efficiency. Compared to a heat pump heating system with a coefficient of performance (COP) of three, a 0.5 kW cogeneration system with 40% electrical efficiency is shown to lose its environmental benefit if the electrical grid’s carbon dioxide intensity falls below 0.4 kg CO 2 per kWh electricity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1992

Model-driven mapping onto distributed memory parallel computers

The author addresses the problem of exploiting the parallelism available in a program to efficiently employ the resources of the target machine in the context of building a mapping compiler for a distributed memory parallel machine. He demonstrates the effectiveness of using execution models to select the best mapping technique from among those available for a given program segment on a particular machine. Through analysis of the execution models for several mapping techniques for one class of programs on a linear processor array, it is shown that selecting the best technique for a particular program instance can make a significant difference in performance. On the other hand, the results of benchmarks from a mapping compiler for the Warp systolic array machine show that the execution models considered are accurate enough to select the best mapping technique for a given program.

Sussman, Alan↗

NASA NTRS2011

Modeling the Environmental Impact of Air Traffic Operations

There is increased interest to understand and mitigate the impacts of air traffic on the climate, since greenhouse gases, nitrogen oxides, and contrails generated by air traffic can have adverse impacts on the climate. The models described in this presentation are useful for quantifying these impacts and for studying alternative environmentally aware operational concepts. These models have been developed by leveraging and building upon existing simulation and optimization techniques developed for the design of efficient traffic flow management strategies. Specific enhancements to the existing simulation and optimization techniques include new models that simulate aircraft fuel flow, emissions and contrails. To ensure that these new models are beneficial to the larger climate research community, the outputs of these new models are compatible with existing global climate modeling tools like the FAA's Aviation Environmental Design Tool.

Chen, Neil↗

NASA NTRS2017

Commercial Cargo Derivative Study of the Advanced Hybrid Wing Body Configuration with Over-Wing Engine Nacelles

LM has leveraged our partnership with the Air Force Research Laboratory (AFRL) and NASA on the advanced hybrid wing body (HWB) concept to develop a commercial freighter which addresses the NASA Advanced Air Transport Technology (AATT) Project goals for improved efficiency beyond 2025. The current Air Force Research Laboratory (AFRL) Revolutionary Configurations for Energy Efficiency (RCEE) program established the HWB configuration and technologies needed for military transports to achieve aerodynamic and fuel efficiencies well beyond the commercial industry's most modern designs. This study builds upon that effort to develop a baseline commercial cargo aircraft and two HWB derivative commercial cargo aircraft to quanitify the benefit of the HWB and establish a technology roadmap for further development.

Hooker, John R.↗

NASA NTRS2017

Airspace Technology Demonstration 3 (ATD-3): Multi-Flight Common Route (MFCR) Technology Transfer Document Summary Version 1.0

This summary document and accompanying technology artifacts satisfy the second of three Research Transition Products (RTPs) defined in the ATD-3 Applied Traffic Flow Management (ATFM) Research Transition Team (RTT) Plan. This transfer consists of NASA's Multi-Flight Common Route (MFCR) research for efficient route corrections for en-route weather avoidance. The MFCR concept builds on the experience of the legacy Dynamic Weather Routes (DWR) and focuses on a better balance of potential savings with ATC acceptability, common route corrections options for multiple flights on similar routings, and better use of existing and/or modern automation for communication and coordination of route change options. All of these capabilities are expected to improve system performance significantly in terms of actual delay-reducing clearances issued to flights compared to that of the DWR tool and operating concept.

tech transfer↗