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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spatiotemporal Metabolic Network Models Reveal Complex Autotroph-Heterotroph Biofilm Interactions Governed by Photon Incidences

Autotroph-heterotroph interactions are ubiquitous in natural environment and play a key role in controlling various essential ecosystem functions, such as production and utilization of organic matter, cycling of nitrogen, sulfur, and other chemical elements. Understanding how these biofilm metabolic interactions are constrained in space and time remains challenging because fully predictive models designed for this purpose are currently limited. Toward filling this gap, here we developed community metabolic network models for two autotroph-heterotroph biofilm consortia (termed UCC-A and UCC-O), which share a suite of common heterotrophic members but have a single distinct photoautotrophic cyanobacterium (Phormidesmis priestleyi str. ANA and Phormidium sp. OSCR) that provides organic carbon and nitrogen sources to support the growth of heterotrophic partners. After determining model parameters by data fitting using the spatiotemporal distributions of microbial abundances, we comparatively analyzed the resulting biofilm models to examine any fundamental differences in microbial interactions between the two consortia under the variation of key environmental variables: CO2 and photon levels. The UCC-A model predicted generally expected responses, i.e., the autotroph population increased in response to elevated levels of CO2 and photon, followed by increase in the heterotroph population. In contrast, the UCC-O model showed somewhat complicated dynamics, e.g., higher photon incidence rates resulted in the increase in autotroph population but decrease in heterotroph population due to the lowered provision of glucose from the autotroph. A further analysis showed that species coexistence was governed by the photon incidences rather than the carbon availability for UCC-O, which was the opposite for UCC-A.

Phalak, Poonam↗
DOE OSTI2019

De novo design of a homo-trimeric amantadine-binding protein

The computational design of a symmetric protein homo-oligomer that binds a symmetry-matched small molecule larger than a metal ion has not yet been achieved. We used de novo protein design to create a homo-trimeric protein that binds the C 3 symmetric small molecule drug amantadine with each protein monomer making identical interactions with each face of the small molecule. Solution NMR data show that the protein has regular three-fold symmetry and undergoes localized structural changes upon ligand binding. A high-resolution X-ray structure reveals a close overall match to the design model with the exception of water molecules in the amantadine binding site not included in the Rosetta design calculations, and a neutron structure provides experimental validation of the computationally designed hydrogen-bond networks. Exploration of approaches to generate a small molecule inducible homo-trimerization system based on the design highlight challenges that must be overcome to computationally design such systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Implications of new Reasoning Capabilities for Science and Security: Results from a Quick Initial Study

On Thursday, September 12 OpenAI released “a new series of models designed to spend more time thinking… they can reason through complex tasks and solve harder problems than previous models in science, coding, and math.” These models are referred to as o1-preview and o1-mini and appear to be first results of what had been a closely held project called Strawberry within OpenAI. The models are not described as successors in the earlier GPT series because they provide a qualitatively different type of capability, especially step-by-step reasoning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Design workflow of a symmetric traveling wave antenna for fast ion production on DD tokamaks

Initial computational plasma physics scoping and a finite element method antenna modeling design workflow for a symmetric center-fed high-field side high harmonic fast wave traveling wave array (TWA) antenna are reported here. The TWA is designed to generate a test population of fast deuterium ions in an existing D–D tokamak by heating neutral beam deuterium ions, accelerating them from 80 keV to several hundred keV. The resulting fast particles are tailored to mimic key reactor energetic particle parameters with regards to exciting Alfven eigenmode instabilities, allowing for a D–D tokamak like DIII-D or ASDEX-U to replicate reactor-relevant conditions experimentally. Initial scenario scoping for high single-pass absorption as well as good preferential fast ion damping relative to electron damping was completed using the ray-tracing/Fokker–Planck codes GENRAY and CQL3D. Python RF network analysis packages were used to create a custom TWA optimization tool to inform a COMSOL flat antenna design, and Petra-M was used to study cold plasma effects. The TWA produced by this workflow has several novel features when compared to previous TWA studies, including symmetric center feeding, and passive end straps for image current cancellation for reduced impurity production. We show here that the antenna design workflow can readily produce TWA antennas optimized for reflection coefficient, image current cancellation, and launched power spectrum shape; and that a population of fast ions can be generated in the correct region of parameter space, warranting future more detailed studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Probabilistic Context Neighborhood model for lattices

Here we present the Probabilistic Context Neighborhood model designed for two-dimensional lattices as a variation of a Markov random field assuming discrete values. In this model, the neighborhood structure has a fixed geometry but a variable order, depending on the neighbors’ values. Our model extends the Probabilistic Context Tree model, originally applicable to one-dimensional space. It retains advantageous properties, such as representing the dependence neighborhood structure as a graph in a tree format, facilitating an understanding of model complexity. Furthermore, we adapt the algorithm used to estimate the Probabilistic Context Tree to estimate the parameters of the proposed model. We illustrate the accuracy of our estimation methodology through simulation studies. Additionally, we apply the Probabilistic Context Neighborhood model to spatial real-world data, showcasing its practical utility.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Geological Thermal Energy Storage Using Solar Thermal and Carnot Batteries: Techno-Economic Analysis: Preprint

Energy storage is increasingly necessary as Variable Renewable Energy (VRE) technologies are deployed. Seasonal energy storage can shift energy generation from the summer to the winter, but these technologies must have extremely large energy capacities and low costs. Geological Thermal energy storage (GeoTES) is proposed as a solution for long-term energy storage. Excess thermal energy can be stored in permeable reservoirs such as aquifers and depleted hydrocarbon reservoirs for several months. In this article, we describe a techno-economic model that has been developed to evaluate GeoTES systems. The models are developed by combining the output of specialist models which enables the performance and cost of both the subsurface and surface systems to be captured. Off-design models are developed so that the performance can be evaluated at each hour of the year. GeoTES can be charged with two different energy sources: (1) concentrating solar thermal and (2) renewable electricity using heat pumps (henceforth known as a "Carnot Battery"). The stored thermal energy can be used to generate electricity and - uniquely - also directly produce heat that can be used by industrial processes. Furthermore, Carnot-Battery-GeoTES can also be used to form a cold storage reservoir. Preliminary results that quantify the technical and economic performance of these two GeoTES systems are presented.

carnot battery↗
DOE OSTI2023

Geological Thermal Energy Storage Using Solar Thermal and Carnot Batteries: Techno-Economic Analysis

Energy storage is increasingly necessary as variable renewable energy technologies are deployed. Seasonal energy storage can shift energy generation from the summer to the winter, but these technologies must have extremely large energy capacities and low costs. Geological thermal energy storage (GeoTES) is proposed as a solution for long-term energy storage. Excess thermal energy can be stored in permeable reservoirs such as aquifers and depleted hydrocarbon reservoirs for several months. In this article, we describe a techno-economic model that has been developed to evaluate GeoTES systems. The models are developed by combining the output of specialist models, which enables the performance and cost of both the subsurface and surface systems to be captured. Off-design models are developed so that the performance can be evaluated at each hour of the year. GeoTES can be charged with two different energy sources: (1) concentrating solar thermal and (2) renewable electricity using heat pumps (henceforth known as a "Carnot Battery"). The stored thermal energy can be used to generate electricity and, uniquely, also directly produce heat that can be used by industrial processes. Furthermore, Carnot Battery GeoTES can also be used to form a cold storage reservoir. Preliminary results that quantify the technical and economic performance of these two GeoTES systems are presented.

carnot battery↗
DOE OSTI2024

Dataset for "Large Language Models as molecular design engines"

This dataset contains data and results associated with the paper "Large Language Models as molecular design engines" The paper investigates the use of large language models, specifically Claude 3 Opus, for generating and analyzing chemical structures based on various prompts from A-H (as mentioned in the manuscript), and guided design related to electron-withdrawing groups (EWG), electron-donating groups (EDG).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Constrained GAN-Generated X-Ray CT Data For Self-Supervised And Foundation-Model Segmentation Of Concrete Microstructures

Three-dimensional characterization of materials using X-ray computed tomography (XCT) is challenging due to the complexity of internal structures, noise, and variations in resolution. Traditional computer vision models often struggle to accurately segment these images, particularly in domain-specific applications like materials science. While supervised deep learning approaches have been developed to address the limitations of conventional algorithms, they typically require large amounts of labeled training data and often fail to generalize across different datasets. Self-supervised, few-and zero-shot learning methods have gained prominence in natural image processing and segmentation tasks, but their application to scientific imaging remains limited due to the unique structural complexity, noise, and textural artifacts present in materials science data. In this work, we investigate how domain adaptation, leveraging physics-based and GAN-generated synthetic data, impacts segmentation performance. We introduce a modified Contrastive Unpaired Translation (CUT) model designed to generate realistic labeled data, which can be used for training, pre-training, and fine-tuning segmentation models for real XCT microstructure data. We evaluate the performance of two segmentation approaches: a self-supervised network (SSL-ALPNet) and a foundation model (Segment Anything Model), assessing their improvements when pre-trained and/or fine-tuned on the synthesized data. Our results demonstrate that leveraging synthetic data significantly enhances segmentation performance, particularly in challenging materials science applications.

Ziabari, Amir [ORNL] (ORCID:000000034776457X)↗
DOE OSTI2020

Thermosteam: BioSTEAM's Premier Thermodynamic Engine

Thermosteam is a thermodynamic engine capable of solving mass and energy balances, estimating mixture properties, solving thermodynamic phase equilibria, and modeling stoichiometric reactions. All chemical data in Thermosteam is imported from the chemicals library, an open-source compilation of data and functions for the estimation of pure component chemical and mixture properties. Thermosteam’s fast and flexible platform has enabled the evaluation of conceptual and emerging biochemical production processes. The Biorefinery Simulation and Techno-Economic Analysis Modules (BioSTEAM) — capable of modeling reactors, distillation columns, heat exchangers, and other unit operations — has adopted Thermosteam as its premier thermodynamic engine. Published biorefinery designs modeled in BioSTEAM implement thermodynamic property packages created with Thermosteam, including a cornstover biorefinery for the production of cellulosic ethanol, a lipid-cane biorefinery for the co-production of ethanol and biodiesel, and a wheatstraw biorefinery for the production of cellulosic ethanol.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

MULTIPHYSICS-MODELING OF FIRE-INDUCED URANIUM AEROSOL FORMATION – A-POSTERIORI BENCHMARKING OF EXPERIMENTS

The formulation and solution of a model that properly described the temperature profiles of uranium in fire conditions was prepared, verified and validated, to support a-posteriori benchmarking of historical experiments. Data from the multi-physics model combined with data regression from the experiments provides a useful tool for exploring sources of potential bias in historical experiments. The approaches used are augmented by visual observations and photographic evidence allowing for correlations between various phenomena, independent of whether or not that specific phenomena are part of the validated model. In this manner, the validated model is a tool for a-posteriori benchmarking, and not a model designed to replicate the experimental output exactly for any specific experiment. For experiments like the Clark (2015) experiments, this integrated model (including chemistry) demonstrated that the largest bias was associated in the metallurgy of the coupons. The model developed does serve as a basis for defending which of the historical alloys tested are the most appropriate for any other alloy being considered (e.g., one that has not yet been tested). The model identifies key reactions that impact uranium chemistry and can significantly bias experimental results. Through use of the model and energy balances, data from historical experiments by Elder and Tinkle (1980) were regressed and benchmarked. This study identifies that all uranium alloys are not equal and that there are distinct differences between the dominant alloys representing distinct metallurgical phases.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

An economic and technical feasibility analysis of a dual-source heat pump using both the air and the ground

The study investigates the economic and technical performance of a novel dual-source heat pump (DSHP) compared with that of air-source heat pumps (ASHPs) and ground-source heat pumps (GSHPs). The DSHP can use both ambient air and the ground as a heat source or heat sink. It uses ambient air when its temperature is favorable for efficient heat pump operation. When the ambient temperature is too hot or cold, the ground source is used to retain high-efficiency heat pump operation. Since the DSHP can alternately use either the ground heat exchanger (GHE) or ambient air to meet the thermal load, the required size of GHE can be smaller than those of GSHPs. This study models the DSHP using a whole building energy simulation tool (EnergyPlus) coupled with a Python plug-in and Heat Pump Design Model (HPDM) to simulate its heating and cooling performance for a typical single-family home in 15 US climate zones. The required GHE size of the DSHP system is determined through simulations and compared with that of GSHPs. DSHP deployment can reduce electricity use compared to ASHPs, especially in cold climates where it shows a reduction of around 50%. When compared to GSHPs, DSHPs use 20%–40% more electricity in warm climates but consume around the same amount in moderate and colder climates. Since the DSHP can use air source when the ambient temperature is mild, the GHE size needed for the DSHP is about 40% less than that needed for GSHPs in hot climates and about 25% less in cold climates. In conclusion, the life cycle cost analysis shows that the DSHP is economically more feasible than ASHPs in colder regions and economically more feasible than GSHPs in hot and cold regions.

Dual-source heat pumps↗
DOE OSTI2024

Design of amyloidogenic peptide traps

Segments of proteins with high β-strand propensity can self-associate to form amyloid fibrils implicated in many diseases. We describe a general approach to bind such segments in β-strand and β-hairpin conformations using de novo designed scaffolds that contain deep peptide-binding clefts. The designs bind their cognate peptides in vitro with nanomolar affinities. The crystal structure of a designed protein–peptide complex is close to the design model, and NMR characterization reveals how the peptide-binding cleft is protected in the apo state. We use the approach to design binders to the amyloid-forming proteins transthyretin, tau, serum amyloid A1 and amyloid β 1–42 (Aβ42). The Aβ binders block the assembly of Aβ fibrils as effectively as the most potent of the clinically tested antibodies to date and protect cells from toxic Aβ42 species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Electrospinner Upgrades for Nanofiber Production

Electrospinning is an inexpensive method for producing nanofibers, with applications in accelerator targets, air filtration, and biomedicine. This project aims to upgrade and test an existing roll-to-roll electrospinner that is economical for industrial production. Our unit cannot adjust spinneret to collector separation and thus nanofiber diameter (application dependent). The electro-spinneret channel also does not have lateral adjustment capabilities. Lastly, the viscosities of our polymers have not been quantified, which can inform future injector nozzle designs. Modeling was done with Siemens NX CAD, and viscosity was measured using a Brookfield DVE-LV viscometer. A dual scissor lift design was approved, and construction was started, along with channel modifications. Viscosity measurements of polyvinyldimethylformamide were recorded with inconsistent results. Going forward, the scissor lift and channel modifications will be evaluated with our electrospinner. Future viscosity trials must be completed in accordance with testing requirements. The optimization of electrospinner units can make nanofiber production more feasible for many industries.

Black, Niko↗
DOE OSTI2026

A Demonstration System for Geological Thermal Energy Storage of Concentrating Solar Thermal

Energy storage is increasingly necessary as variable energy technologies are deployed. Seasonal energy storage can shift energy generation from the summer to the winter, but these technologies must have extremely large energy capacities and low costs. Geological Thermal Energy Storage (GeoTES) is proposed as a solution for long-term energy storage [1]. Excess thermal energy can be stored in permeable reservoirs such as aquifers and depleted hydrocarbon reservoirs for several months. The energy capacity cost of GeoTES is very low which makes it suitable for both daily- and seasonal storage of Concentrating Solar Thermal (CST) energy, thus enabling CST to provide value to electricity markets and thermal energy off-takers. A CST-GeoTES demonstration system has been funded by the U.S. Department of Energy, Solar Energy Technology Office. In this article, we will describe this demonstration system and progress that has been made in its development. The demonstration system will comprise a 2 MWth parabolic trough with an 8m aperture developed by Gossamer Space Frames, seven wells, and a 100 kWe power cycle. The demonstration system will be deployed in Kern County, California by Premier Resource Management. A techno-economic model for CST-GeoTES systems has also been developed [3] and is applied to the demonstration system and its planned future expansion. The model integrates the output of specialist models of each subsystem, which enables the performance and cost of both the subsurface and surface systems to be captured. Off-design models enable the performance to be evaluated at each hour of the year, before being aggregated to evaluate the economic potential of CST-GeoTES. Initial analysis indicates that CST-GeoTES can provide long duration energy storage capabilities with low marginal costs of energy capacity - leading to a low value of Levelized Cost of Storage (LCOS) compared to alternative technologies, see Figure 2. In this article, we investigate the cost and performance of the specific demonstration site being developed by PRM and explore a range of operational profiles that can deliver different value streams, such as daily and seasonal storage, capacity, and resiliancy.

14 SOLAR ENERGY↗
DOE OSTI2026

OpenStudio®-MCP [SWR-26-035]

OpenStudio®-MCP is a Model Context Protocol (MCP) server that lets AI assistants perform building energy modeling through natural language. Rather than requiring users to learn the OpenStudio® SDK, EnergyPlus® scripting, or Ruby/Python automation, the server translates conversational requests into sequences of tool calls that create models, design HVAC systems, run simulations, and extract results — all within a single chat session. The server's 124 tools are organized into a skills architecture where each skill encapsulates a domain of building energy modeling (envelope, HVAC, loads, weather, simulation, results) behind typed, LLM-friendly interfaces. High-leverage operations like applying ASHRAE 90.1 baseline systems or generating standards-compliant typical buildings are exposed as single tool calls that internally wire dozens of OpenStudio® objects. Bundled measures from ComStock™ and Openstudio® -common-measures-gem are wrapped with dedicated tools and typed arguments rather than exposed through a generic measure interface, so AI models get consistent, error-resistant recipes without needing to discover measure arguments at runtime. A key design decision is structured results extraction: six SQL-based tools return surgical ~300–1,000 token responses (end-use breakdowns, envelope summaries, HVAC sizing, timeseries data) instead of requiring the AI to parse ~100K-token raw HTML reports, making iterative design exploration practical within context window limits. The codebase is designed as a reference implementation — explicit, well-commented, and modular — so that other simulation engines (EnergyPlus® standalone, TRNSYS, DOE-2) can use it as a template for building their own MCP servers.

Ball, Brian [National Laboratory of the Rockies (N↗
DOE OSTI2022

Soil Carbonyl Sulfide (OCS) Fluxes in Terrestrial Ecosystems: An Empirical Model

Measurements of carbonyl sulfide (OCS) enable independent estimates of regional stomatal conductance provided that non-stomatal OCS fluxes are well constrained. OCS is taken up through plant leaves, following the same pathway as CO 2 ; in contrast to CO 2 , OCS is irreversibly destroyed in plant leaves and plants do not typically exhibit OCS emissions. Ecosystem uptake of OCS can indicate changes in stomatal opening. Here we present an empirical model to assess the potential impact of soil OCS exchange, the non-Stomatal OCS exchange Empirical Model (SOCSEM, version 0). We created biome-specific response curves characterizing soil OCS exchange and restricted the model design to require only knowledge of soil moisture and surface temperature because remote sensing observations are available for these two features. Comparing the model to field-based chamber observations reveal deviations that can be attributed to missing complexity of the ground surface (having excluded litter and plants without regulated stomata), shortwave radiation, or the soil environment. For agricultural regions with known net emissions, we use remotely-sensed surface temperature data and demonstrate that data resolution can affect anticipated fluxes. We further investigate the influence of regions with unknown soil OCS responses, for example, Arctic tundra. We compare our model to a process-based and respiration-based soil OCS exchange model that has been implemented in a land surface model. Further field study of tropical and arctic ecosystems in conjunction with studies of non-stomatal surfaces in addition to soil (e.g., bryophytes) will increase confidence in applying OCS as a regional tracer for stomatal conductance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Suitable low Global Warming Potential (GWP) refrigerants for two-speed Heat Pumps for residential applications based on speed Heat Pumps for residential applications based on simulated performance simulated performance

Cold climate Heat Pumps (CCHPs) using single-speed compressors in tandem have been successfully built and tested to reach its performance metrics with outdoor temperatures as low as -25°C. CCHPs must be designed to alleviate the problems of too high discharge temperatures, low suction pressure and high-pressure ratio at low ambient conditions and insufficient heating capacity relative to the heating capacity at 8.3°C. In this paper we recognize those concerns. Low-GWP refrigerants are screened based on the shape of their T-S saturation boundary. Simulations of the performance of low-GWP refrigerants (R32, R454B, R466A, and R452B) relative to R410A is done using the DOE/ORNL Heat Pump Design Model at the component level. Systemic inefficiency, the root cause of lost work, is addressed by component-level exergy analysis to refine design options. CCHPs using low-GWP refrigerants addresses issues of reducing energy consumption, lowering carbon footprint, and enabling environmentally sustainability. The CCHP was designed to meet a HSPF > 11.0 and SEER > 15.0 having adequate heat pump heating capacity down to -25°C. It is estimated that at least 2.6 million U.S homes using electric furnaces and heat pumps in cold or very old climates with an annual energy consumption of 0.17EJ would benefit by CCHPs.

Ally, Moonis↗