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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Adopting Biophysics Methods in Pursuit of Biogeophysical Research: Advancing the Measurement and Modeling of Electrical Signatures of Microbe-Mineral Transformations Impacting Contaminant Transport (Final Report)

This exploratory project involved laboratory experiments to investigate three hypotheses: (H1) Physics-based modeling of low-frequency dispersions (henceforth referred to as alpha) measured in broadband dielectric spectroscopy (DS) data can quantify pore-scale geometric changes impacting contaminant transport resulting from biomineralization; (H2) Physics-based modeling of high-frequency dispersions (henceforth referred to as beta) measured in broadband dielectric spectroscopy data can quantify rates of mineral growth in/on the cell wall; (H3) Application of this measurement and modeling approach can enhance geophysical interpretation of bioremediation experiments conducted at the RIFLE IFC by providing constraints on bioremediation efficiency (biomass concentration, mineral uptake within the cell wall, biomineralization rate). We tested H1 by performing DS measurements (alpha and beta range) on iron (Fe) particles of dimensions similar to microbial cells, dispersed within agar gels over a range of Fe concentrations. We have tested the ability of the physics-based modeling to predict volume concentrations of the Fe particles by assuming that the Fe particles are polarizable inclusions within an otherwise nonpolarizable medium. We evaluated the smallest volume concentration that can be detected with the DS method. Similar experiments and modeling have been performed on the sulfate-reducing bacteria D. vulgaris. Synchrotron x-ray absorption measurements were conducted to determine the local structure of biominerals coatings on D. vulgaris which were grown in the presence of different Fe concentrations. We imaged the mineral growth on cell wall using SEM. We used dielectric spectroscopy to differentiate between iron sulfide precipitates of biotic and abiotic nature. Biotic measurements were made on D. vulgaris bacteria grown in the presence of different concentrations of iron to form different thicknesses of iron sulfide precipitates around themselves and abiotic measurements were made on different concentrations of pyrrhotite particles suspended in agar. Results show a decrease in dielectric permittivity as a function of frequency for biotic minerals and an opposite trend is observed for abiotic minerals. Our results suggest that dielectric spectroscopy offers a noninvasive and fast approach for distinguishing between abiotic and biotic mineral precipitates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Thermal & Electrochemical Power Plant Design and Cost Estimation

Public textbook for "Thermal & Electrochemical Power Plant Design and Cost Estimation: Version#1" This public textbook is an extension of class notes from Carnegie Mellon University courses: Energy System Modeling (24-722) and Fuel Cell Systems (24-262), taught by Dr. Nicholas Siefert between 2010-2021. Textbook includes some references to class notes from Dr. Shawn Litster, Department of Mechanical Engineering, Carnegie Mellon University. Textbook covers the equilibrium and nonequilibrium thermodynamics of power systems as well as an overview of system and economic modeling of these systems. There is in-depth coverage of (a) entropy generation, (b) exergy and (c) the redox state of molecules in equilibrium with the natural environment. This textbook is integrated with other materials (such as lecture slides, solved homeworks, and solved exams) that will be posted to the PowerShare: Energy Systems Modeling group on EDX. Publication Number: DOE/NETL-2023/3913

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2026

scPlantAnnotate: an accurate and robust transformer-based model for plant cell type annotation

Accurate cell type annotation remains a major bottleneck in plant single-cell RNA sequencing (scRNA-seq), where existing tools are often adapted from animal studies and perform sub-optimally on plant data. The lack of plant-specific computational frameworks limits the construction of plant cell atlases and downstream biological discovery. We develop and evaluate scPlantAnnotate, a Transformer-based reference annotation framework tailored for plant scRNA-seq data, and benchmark it against state-of-the-art deep learning and conventional methods across multiple plant species. Species-specific scPlantAnnotate models were trained using curated datasets from Arabidopsis thaliana, Zea mays, Oryza sativa, and Glycine max. We compared scPlantAnnotate with leading baselines under both standard random-split evaluation and a more stringent leave-one-dataset-out setting, which tests robustness to completely unseen datasets and tissue types. scPlantAnnotate consistently outperforms existing approaches across all four species under random-split evaluation. In the leave-one-dataset-out setting for A. thaliana, where performance drops markedly for all methods due to strong batch effects and dataset heterogeneity, scPlantAnnotate nonetheless achieves the highest Accuracy, Macro-F1, Balanced Accuracy, and Macro-AUROC on average and ranks first on most held-out datasets. These results demonstrate improved robustness to dataset shifts, a critical yet underexplored challenge in plant scRNA-seq analysis. A freely accessible web server enables users to annotate their own datasets using pretrained models. scPlantAnnotate provides a plant-specific, Transformer-based framework for single-cell annotation that delivers state-of-the-art performance and enhanced robustness to unseen datasets. By addressing limitations of existing tools and enabling scalable reference-based annotation, scPlantAnnotate supports the development of comprehensive plant cell atlases and facilitates broader use of single-cell genomics in plant biology.

Bioinformatics↗
DOE OSTI2024

Conserved chromatin and repetitive patterns reveal slow genome evolution in frogs

Frogs are an ecologically diverse and phylogenetically ancient group of anuran amphibians that include important vertebrate cell and developmental model systems, notably the genus Xenopus. Here we report a high-quality reference genome sequence for the western clawed frog, Xenopus tropicalis, along with draft chromosome-scale sequences of three distantly related emerging model frog species, Eleutherodactylus coqui, Engystomops pustulosus, and Hymenochirus boettgeri. Frog chromosomes have remained remarkably stable since the Mesozoic Era, with limited Robertsonian (i.e., arm-preserving) translocations and end-to-end fusions found among the smaller chromosomes. Conservation of synteny includes conservation of centromere locations, marked by centromeric tandem repeats associated with Cenp-a binding surrounded by pericentromeric LINE/L1 elements. This work explores the structure of chromosomes across frogs, using a dense meiotic linkage map for X. tropicalis and chromatin conformation capture (Hi-C) data for all species. Abundant satellite repeats occupy the unusually long (~20 megabase) terminal regions of each chromosome that coincide with high rates of recombination. Both embryonic and differentiated cells show reproducible associations of centromeric chromatin and of telomeres, reflecting a Rabl-like configuration. Our comparative analyses reveal 13 conserved ancestral anuran chromosomes from which contemporary frog genomes were constructed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Self-shielding models of MICROX-2 code

The MICROX-2 is a transport theory code that solves for the neutron slowing-down and thermalization equations of a two-region lattice cell. In the previous study, a new fine-group cross section library of the MICROX-2 was generated and tested against reference calculations and measurement data. In this study, existing physics models of the MICROX-2 are reviewed and updated to improve the physics calculation performance of the MICROX-2 code, including the resonance self-shielding model and spatial self-shielding factor. The updated self-shielding models have been verified through a series of benchmark calculations against the Monte Carlo code, using homogeneous and pin cell models selected for this study. The results have shown that the updates of the self-shielding factor calculation model are correct and improve the physics calculation accuracy even though the magnitude of error reduction is relatively small. Compared to the existing models, the updates reduced the prediction error of the infinite multiplication factor by approximately 0.1 % and 0.2% for the homogeneous and pin cell models, respectively, considered in this study. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Passivation, conductivity, and selectivity in solar cell contacts: Concepts and simulations based on a unified partial-resistances framework

Passivation, conductivity, and selectivity are often acknowledged as the three requirements for optimal contacts to photovoltaic solar cells. Although there are generally accepted definitions and metrics for passivation and conductivity, a common understanding of the concept of selectivity is emerging only now. In this contribution, we present a generalized model of solar cell contacts based on the distinct lumped resistances encountered by electrons and holes traversing a contact, which we refer to as partial specific contact resistances. The relations between electron and hole partial current densities, quasi-Fermi level separation, and external voltage are derived from these partial specific contact resistances, leading to simple metrics for the aforementioned contact properties: the sum of the electron and hole resistances is a metric for passivation, their ratio is a metric for selectivity, and the majority-carrier resistance is a metric for conductivity. Using PC1D, we validate our model by simulating 10 500 cases of homojunction contacts to crystalline silicon solar cells, although our framework is material agnostic and can be equally applied to any other type of absorber. In these simulations, the hole contact and absorber are assumed to be ideal, whereas we vary the partial specific contact resistances in the electron contact by orders of magnitude by adjusting the electron and hole mobilities, their densities (through variations of the donor doping density), and the contact thickness. The simulations confirm the finding of the model that, when the contact fraction cannot be adjusted—as is the case with full-area contacts—combined passivation and conductivity are necessary and sufficient for optimal solar cell performance, and they imply selectivity. However, the reciprocal is not true: contacts can be selective but lack conductivity—causing a deleterious drop in fill factor—or can be selective but provide poor passivation—leading to a reduction in implied open-circuit voltage and, hence, actual open-circuit voltage. Furthermore, selectivity is a meaningful metric in the sole case of partial-area contacts, where the contact fraction can be adjusted arbitrarily.

14 SOLAR ENERGY↗
DOE OSTI2025

Modeling Losses in a Three Electrode System Towards Fast Charge Control

In this work we demonstrate the applicability of a versatile separator-reference mounted electrode in a three-electrode setup to accurately capture the primary current pathway in the battery cell during operation, calibrate a porous electrode model to the individual anode and cathode potential signals, and assign the various resistances to electrochemical phenomena in the battery cell. This calibrated electrochemical model is validated using continuous rate discharges associated with highway driving scenarios in an electric vehicle, and in turn utilized to predict the local anode potential and proximity to lithium plating onset. Finally, we demonstrate the strategy associated with utilization of the model to estimate constant anode potential charging during fast charge scenarios at various rates and starting conditions as a future look to fast charge calibration development and controls.

Garrick, Taylor R. (ORCID:0000000322518129)↗
DOE OSTI2014

What is the effect of LiDAR-derived DEM resolution on large-scale watershed model results?

This paper examines the effect of raster cell size on hydrographic feature extraction and hydrological modeling using LiDAR derived DEMs. LiDAR datasets for three experimental watersheds were converted to DEMs at various cell sizes. Watershed boundaries and stream networks were delineated from each DEM and were compared to reference data. Hydrological simulations were conducted and the outputs were compared. Smaller cell size DEMs consistently resulted in less difference between DEM-delineated features and reference data. However, minor differences been found between streamflow simulations resulted for a lumped watershed model run at daily simulations aggregated at an annual average. These findings indicate that while higher resolution DEM grids may result in more accurate representation of terrain characteristics, such variations do not necessarily improve watershed scale simulation modeling. Hence the additional expense of generating high resolution DEM's for the purpose of watershed modeling at daily or longer time steps may not be warranted.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2012

Moment of Fluid Interface Reconstruction with Filaments [Slides]

A moving system made up of multiple fluids (e.g. air and water) may be defined by an evolving interface with a changing topology. MOF uses a piecewise linear interface reconstruction to numerically model deforming boundaries. Given a volume fraction V and reference centroid x for a material in cell Ω, we seek to find an interface Γ that exactly captures V and minimizes error in x. This differs from Volume of Fluid methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Integration of the ITER Tokamak C-model with the Building Model

The pellet injector system is designed to accommodate the requirement of continuous plasma refueling during ITER Tokamak operations. Through pellet flight tubes/injection lines, the pellets can directly reach the interior of the tokamak vacuum vessel. The pellet injector system is located at a port cell outside of the Tokamak bio-shield. The plasma radiation source in the tokamak vacuum vessel, together with the highly activated surrounding water in port cells, present major radiation challenges for the pellet injector system during ITER operation and after shutdown. These sources produce a radiation field encompassing the entire Tokamak complex. The ITER neutronics reference model C-model is an ITER radiation transport model. It represents a 40 deg. regular torus sector out to the bio-shield, which consists of 38 individual systems. The Monte Carlo N-Particle (MCNP) input of the C-model consists of more than a hundred thousand cell definitions and surface definitions, and over three hundred material compositions. The latest tokamak complex MCNP model is significantly more detailed than any previous releases. It consists of 36,863 cell definitions, 57,105 surface definitions, and a total of 21 different types of materials. The C-model and tokamak building model share the bio-shield as the boundary between them. In general, the radiation fields in the building due to the plasma source during tokamak operation are determined by generating the radiation source in the inner faces of the bio-shield. An inherent limitation of this approach is that it can only approximate the directions in which streaming paths are produced through the bio-shield plugs. To better estimate the shutdown dose rate for the pellet injector system due to the plasma source, we have decided to integrate the tokamak model (C-model) with the complex building model. Both MCNP models are provided by the ITER International Organization (IO) to the Oak Ridge National Laboratory (ORNL) Radiation Transport (RT) group.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

New mesh-type phantoms and their dosimetric applications, including emergencies

Committee 2 of the International Commission on Radiological Protection (ICRP) has constructed mesh-type adult reference computational phantoms by converting the voxel-type ICRP Publication 110 adult reference computational phantoms to a high-quality mesh format, and adding those tissues that were below the image resolution of the voxel phantoms and therefore not included in the Publication 110 phantoms. The new mesh phantoms include all the necessary source and target tissues for effective dose calculations, including the 8–40-µm-thick target layers of the alimentary and respiratory tract organs, thereby obviating the need for supplemental organ-specific stylised models (e.g. respiratory airways, alimentary tract organ walls and stem cell layers, lens of the eye, and skin basal layer). To see the impact of the new mesh-type reference phantoms, dose coefficients for some selected external and internal exposures were calculated and compared with the current reference values in ICRP Publications 116 and 133, which were calculated by employing the Publication 110 phantoms and the supplemental stylised models. The new mesh phantoms were also used to calculate dose coefficients for industrial radiography sources near the body, which can be used to estimate the organ doses of the worker who is accidentally exposed by an industrial radiography source; in these calculations, the mesh phantoms were deformed to reflect the size of the worker, and also to evaluate the effect of posture on dose coefficients.

Kim, C.H.↗
DOE OSTI2025

Exploring Electrode-Level State-of-Charge and State-of-Health Dynamics in Lithium-Ion Battery Cells: Modeling and Experimental Identification

A computationally efficient model serves as a critical prerequisite for battery performance analysis and advanced battery management algorithm design. Although battery models that capture cell-level behavior have been widely explored in existing literature, electrode-level battery models have received much lesser attention till to date. However, such electrode-level models can significantly increase battery performance and life by enabling electrode-level health-conscious control. Such electrode-level control can effectively expand usable energy and power limits of the battery cells by utilizing the knowledge of individual electrodes' charge and health. In this context, this paper presents a comprehensive battery model developed with a reference electrode insertion that captures (i) electrode-level charge/discharge dynamics, (ii) stoichiometric and temporal dependencies of electrode-level resistances, (iii) solid electrolyte interface (SEI) layer growth as key degradation phenomenon, and (iv) capacity fade and resistance rise in each electrode due to nominal battery aging. The proposed model is identified, and a preliminary validation is performed utilizing terminal voltage and negative electrode potential data collected from a pouch cell under one continuous cycling and accelerated aging conditions where the cell experienced 14% capacity loss.

aging↗
DOE OSTI2012

Rate-based degradation modeling of lithium-ion cells

Accelerated degradation testing is commonly used as the basis to characterize battery cell performance over a range of stress conditions (e.g., temperatures). Performance is measured by some response that is assumed to be related to the state of health of the cell (e.g., discharge resistance). Often, the ultimate goal of such testing is to predict cell life at some reference stress condition, where cell life is defined to be the point in time where performance has degraded to some critical level. These predictions are based on a degradation model that expresses the expected performance level versus the time and conditions under which a cell has been aged. Usually, the degradation model relates the accumulated degradation to the time at a constant stress level. The purpose of this article is to present an alternative framework for constructing a degradation model that focuses on the degradation rate rather than the accumulated degradation. One benefit of this alternative approach is that prediction of cell life is greatly facilitated in situations where the temperature exposure is not isothermal. This alternative modeling framework is illustrated via a family of rate-based models and experimental data acquired during calendar-life testing of high-power lithium-ion cells.

25 ENERGY STORAGE↗
DOE OSTI2025

High-heat transfer lithium-ion batteries: A new era in battery thermal management

Despite advances in lithium-ion battery technology, critical challenges remain that must be addressed to accelerate electric vehicle (EV) adoption and global energy transformation. Significantly improved battery thermal management (BTM) is key to overcoming these challenges. BTM approaches focus on increasing heat transfer coefficients via air, liquid, or refrigerant cooling, but less attention is given to reducing the battery's thermal resistance, a major bottleneck for heat transfer. This work introduces a novel approach to reduce battery thermal resistance by integrating in-plane heat transfer with optimized cell geometry, minimized thermal resistances, and reduced interfacial resistances, representing a departure from previous methods. The standard prismatic can cell incorporating this technology is referred to as the high heat transfer (HHT) battery. An equivalent resistance battery thermal model is developed for speed and accuracy, validated against experimental data in the literature, demonstrating strong correlation and ensuring reliable predictions for real-world performance. Thermal performance metrics of the conventional and HHT batteries are compared using a parametric study with air, liquid, and refrigerant boundary conditions across a range of aspect ratios. The HHT battery shows a heat removal rate up to 20 times higher than a conventional battery. These findings suggest that HHT technology could be transformative for EV battery performance, enabling fast charging, mitigating thermal runaway, extending battery life, reducing cold-weather power loss, increasing reliability, lowering costs, and enabling higher energy density, all critical for EV adoption and energy transformation. Future work will focus on prototyping and real-world testing to refine these findings for commercial-scale applications.

25 ENERGY STORAGE↗
DOE OSTI2016

SU-G-TeP3-02: Determination of Geometry-Specific Backscatter Factors for Radiobiology Studies

Purpose: Radiation biology research relies on an accurate radiation dose delivered to the biological target. Large field irradiations in a cabinet irradiator may use the AAPM TG-61 protocol. This relies on an air-kerma measurement and conversion to absorbed dose to water (Dw) on the surface of a water phantom using provided backscatter factors. Cell or small animal studies differ significantly from this reference geometry. This study aims to determine the impact of the lack of full scatter conditions in four representative geometries that may be used in radiobiology studies. Methods: MCNP6 was used to model the Dw on the surface of a full scatter phantom in a validated orthovoltage x-ray reference beam. Dw in a cylindrical mouse, 100 mm Petri dish, 6-well and 96-well cell culture dishes was simulated and compared to this full scatter geometry. A reference dose rate was measured using the TG-61 protocol in a cabinet irradiator. This nominal dose rate was used to irradiate TLDs in each phantom to a given dose. Doses were obtained based on TLDs calibrated in a NIST-traceable beam. Results: Compared to the full scattering conditions, the simulated dose to water in the representative geometries were found to be underestimated by 12-26%. The discrepancy was smallest with the cylindrical mouse geometry, which most closely approximates adequate lateral- and backscatter. TLDs irradiated in the mouse and petri dish phantoms using the TG-61 determined dose rate showed similarly lower values of Dw. When corrected for this discrepancy, they agreed with the predicted Dw within 5%. Conclusion: Using the TG-61 in-air protocol and given backscatter factors to determine a reference dose rate in a biological irradiator may not be appropriate given the difference in scattering conditions between irradiation and calibration. Without accounting for this, the dose rate is overestimated and is dependent on irradiation geometry.

60 APPLIED LIFE SCIENCES↗