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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Linearization errors in discrete goal-oriented error estimation

This paper is concerned with goal-oriented a posteriori error estimation for nonlinear functionals in the context of nonlinear variational problems solved with continuous Galerkin finite element discretizations. A two-level, or discrete, adjoint-based approach for error estimation is considered. The traditional method to derive an error estimate in this context requires linearizing both the nonlinear variational form and the nonlinear functional of interest which introduces linearization errors into the error estimate. In this paper, we investigate these linearization errors. In particular, we develop a novel discrete goal-oriented error estimate that accounts for traditionally neglected nonlinear terms at the expense of greater computational cost. We demonstrate how this error estimate can be used to drive mesh adaptivity. Here, we show that accounting for linearization errors in the error estimate can improve its effectivity for several nonlinear model problems and quantities of interest. We also demonstrate that an adaptive strategy based on the newly proposed estimate can lead to more accurate approximations of the nonlinear functional with fewer degrees of freedom when compared to uniform refinement and traditional adjoint-based approaches.

42 ENGINEERING↗
DOE OSTI2025

A comparative study of calibration techniques for finite strain elastoplasticity: Numerically-exact sensitivities for FEMU and VFM

Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. Here, the two primary approaches in the experimental mechanics community for calibration from full-field digital image correlation data are known as finite element model updating (FEMU) and the virtual fields method (VFM). In VFM, the objective function is a squared mismatch between internal and external virtual work or power. In FEMU, the objective function quantifies the weighted mismatch between model predictions and corresponding experimentally measured quantities of interest. It is minimized by iteratively updating the parameters of an FE model. While FEMU is seen as more flexible, VFM is commonly used instead of FEMU due to its considerably greater computational expense. However, comparisons between the two methods usually involve approximations of gradients or sensitivities with finite difference schemes, thereby making direct assessments difficult. Hence, in this study, we compare VFM and FEMU in the context of numerically-exact sensitivities obtained through local sensitivity analyses and the application of automatic differentiation software. To this end, we conduct a series of test cases to assess both methods under practical challenges using a finite strain elastoplasticity model.

Automatic differentiation↗
DOE OSTI2021

The RIT1 C-terminus associates with lipid bilayers via charge complementarity

RIT1 is a member of the Ras superfamily of small GTPases involved in regulation of cellular signaling. Mutations to RIT1 are involved in cancer and developmental disorders. Like many Ras subfamily members, RIT1 is localized to the plasma membrane. However, RIT1 lacks the C-terminal prenylation that helps many other subfamily members adhere to cellular membranes. For this study, we used molecular dynamics simulations to examine the mechanisms by which the C-terminal peptide (CTP) of RIT1 associates with lipid bilayers. We show that the CTP is unstructured and that its membrane interactions depend on lipid composition. While a 12-residue region of the CTP binds strongly to anionic bilayers containing phosphatidylserine lipids, the CTP termini fray from the membrane allowing for accommodation of the RIT1 globular domain at the membrane-water interface.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Axially-deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (IV) HFBTHO (v4.0): A new version of the program

We describe the new version 4.0 of the code HFBTHO that solves the nuclear Hartree-Fock-Bogoliubov problem by using the deformed harmonic oscillator basis in cylindrical coordinates. In the new version, we have implemented the restoration of rotational, particle number, and reflection symmetry for even-even nuclei. The restoration of rotational symmetry does not require using bases closed under rotation. Furthermore, we added the SeaLL1 functional and improved the calculation of the Coulomb potential. Finally, we refactored the code to facilitate maintenance and future developments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

HFBTHO-AD: Differentiation of a nuclear energy density functional code

The HFBTHO code implements a nuclear energy density functional solver to model the structure of atomic nuclei. HFBTHO has previously been used to calibrate energy functionals and perform sensitivity analysis by using derivative-free methods. To enable derivative-based optimization and uncertainty quantification approaches, we must compute the derivatives of HFBTHO outputs with respect to the parameters of the energy functional, which are a subset of all input parameters of the code. Here, we use the algorithmic/automatic differentiation (AD) tool Tapenade to differentiate HFBTHO. We compare the derivatives obtained using AD against finite-difference approximation and examine the performance of the derivative computation.

Algorithmic differentiation↗
DOE OSTI2021

Development of an anti-clogging perforated plate atomizer for a zero liquid discharge humidification-dehumidification desalination system

An anti-clogging perforated plate atomizer is designed for high temperature and salinity applications in a novel solar-powered zero liquid discharge humidification-dehumidification desalination system (US Patent Application US62882953). Herein this paper presents a detailed discussion on its design, and operation. Experiments are performed on seven atomizers to study the effect of design, and operating parameters on spray cone angle, and average droplet diameter. Spray cone angle remains constant with change in air mass flux, and increases with increasing orifice diameter, and manifold diameter. It also increases initially with water mass flow rate, and manifold height, before attaining a constant value. Average droplet diameter increases with increasing water mass flow rate, and decreasing air mass flux, orifice diameter, and manifold diameter. Further, anti-clogging performance of the atomizer is tested with hypersaline water of 100,000 ppm total dissolved solid (NaCl) at elevated temperatures such as air at 175 °C and saline water at 45 °C. Results show no clogging for 2–13 h of operation. Near-complete suppression of atomizer clogging makes our new additively-manufactured perforated plate atomizer an ideal fit for high salinity, and zero liquid discharge humidification-dehumidification desalination systems. Additionally, its open-surface design allows additional surface modifications to further reduce clogging, and enhance self-cleaning characteristics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Simulation games that integrate research, entertainment, and learning around ecosystem services

Humans currently spend over 3 billion person-hours per week playing computer games. Most of these games are purely for entertainment, but use of computer games for education has also expanded dramatically. At the same time, experimental games have become a staple of social science research but have depended on relatively small sample sizes and simple, abstract situations, limiting their range and applicability. If only a fraction of the time spent playing computer games could be harnessed for research, it would open up a huge range of new opportunities. We review the use of games in research, education, and entertainment and develop ideas for integrating these three functions around the idea of ecosystem services valuation. This approach to valuation can be seen as a version of choice modeling that allows players to generate their own scenarios taking account of the trade-offs embedded in the game, rather than simply ranking pre-formed scenarios. We outline a prototype game called Lagom Island to test the proposition that gaming can be used to reveal the value of ecosystem services. Ultimately, our prototype provides a potential pathway and functional building blocks for approaching the relatively untapped potential of games in the context of ecosystem services research.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Pathways for decarbonization of the buildings sector in Ukraine

The paper focuses on Ukraine’s intention to achieve a two-thirds reduction in buildings’ energy consumption for heating and cooling by 2050, concurrently aiming for net zero greenhouse gas emissions and heightened energy security. Here, the study examines the outcomes of retrofitting existing residential, commercial, and public buildings with highly efficient materials, improving construction standards, and transitioning to advanced heating systems. However, Russia’s invasion in 2022 inflicted substantial damage, prompting a shift from retrofit and decarbonization to reconstruction. The Ukrainian government’s Reconstruction Plan emphasizes clean, sustainable, and resilient energy systems. The study employs energy system and integrated assessment models (TIMES-Ukraine and GCAM-Ukraine) to explore scenarios taking into consideration the war, reconstruction, and a net zero CO 2 pathway. Using two models allowed the inter-model comparison. The analysis addresses vital questions on energy resiliency measures and the compounding effects of decarbonization. Findings indicate that Ukraine’s energy goals can be met through strategic retrofitting and economy-wide decarbonization, emphasizing the importance of low-carbon alternatives like district heating with renewable sources. Electrification with renewables and fuel-switching emerges as crucial for achieving building decarbonization. The study offers valuable insights into navigating energy challenges amidst the war and outlines a pathway for Ukraine’s sustainable energy future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

How reliable is distribution of relaxation times (DRT) analysis? A dual regression-classification perspective on DRT estimation, interpretation, and accuracy

The distribution of relaxation times (DRT) has gained increasing attention and adoption in recent years as a versatile method for analyzing electrochemical impedance spectroscopy (EIS) data obtained from complex devices like fuel cells, electrolyzers, and batteries. The DRT deconvolutes the impedance without a priori specification of a generative model, which is especially useful for interpretation and model selection when the governing principles of the system under study are not fully understood. However, DRT estimation is an ill-posed inversion problem that must be addressed with a subjective choice of regularization and tuning, which leaves substantial risk of misleading interpretations of EIS data. In this work, we suggest a new classification view of the DRT inversion to clarify DRT estimation and interpretation. We introduce a dual regression-classification framework that unifies the classification and regression views of the DRT inversion with wide-reaching implications for DRT analysis. The dual framework is employed to demonstrate a new kind of DRT inversion algorithm and develop novel evaluation metrics that capture previously ignored aspects of DRT accuracy. These approaches are applied to both synthetic data and experimental spectra collected from a protonic ceramic fuel cell and a lithium-ion battery to illustrate their broad utility. The dual inversion algorithm shows promising performance for accurate DRT estimation and autonomous model identification, while the dual evaluation approach produces metrics that meaningfully assess the strengths and risks of DRT algorithms. Here this work provides valuable insight for both practical application of the DRT to experimental data and further development of EIS analysis methods.

36 MATERIALS SCIENCE↗