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Results for “Model transferability”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Extension of Hopfield’s Electron Transfer Model To Accommodate Site–Site Correlation

Extension of the Förster analogue for the ET rate constant (based on virtual intermediate electron detachment or attachment states) with inclusion of site–site correlation due to coulomb terms associated with solvent reorganization energy and the driving force, has been developed and illustrated for a simple three-state, two-mode model. Furthermore, the model is applicable to charge separation (CS), recombination (CR), and shift (CSh) ET processes, with or without an intervening bridge. The model provides a unified perspective on the role of virtual intermediate states in accounting for the thermal Franck–Condon weighted density of states (FCWD), the gaps controlling superexchange coupling, and mean absolute redox potentials, with full accommodation of site–site coulomb interactions. We analyzed two types of correlation: aside from the site–site correlation due to coulomb interactions, we have emphasized the intrinsic “nonorthogonality” which generally pertains to reaction coordinates (RCs) for different ET processes involving multiple electronic states, as may be expressed by suitably defined direction cosines (cos(θ)). A pair of RCs may be nonorthogonal even when the site–site coulomb correlations are absent. While different RCs are linearly independent in the mathematical sense for all θ ≠ 0°, they are independent in the sense of being “uncorrelated” only in the limit of orthogonality (θ = 90°). There is application to more than two coordinates is straightforward and may include both discrete and continuum contributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Investigation of LSM-YSZ Composite Cathode Performance Degradation with a Multistep Charge Transfer Model

The long-term performance degradation of LSM/YSZ composite cathodes is investigated via calibrated multiphysics simulation with a multistep oxygen reduction reaction (ORR) model and structural coarsening data from a phase field study. Multiphysics simulations, including a multistep ORR mechanism, are first developed for better understanding of the limiting processes in solid oxide fuel cells. The multistep ORR mechanism includes two parallel pathways, surface pathway and bulk pathway, which consist of elementary reaction steps. The multiphysics model is simultaneously calibrated with experimental polarization curves and impedance behavior for various air/fuel supply conditions. To our knowledge, this is the first time that a multistep ORR model is calibrated with such datasets. Next, the calibrated simulations are utilized to simulate a 2D half-cell constructed with measured microstructural data and random heterogeneity. Finally, the long-term performance degradation of the half-cell is predicted by the calibrated multiphysics model coupled with structural coarsening trends simulated using a phase field-based coarsening model. Degradation of both polarization curves and impedance behavior is investigated. Thorough analyses, including changes of contributions from different pathways, the resistance components, and overall reaction order, are performed to provide more insights into cathode performance degradation due to grain coarsening phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evidence for Sub-Chandrasekhar Mass Type Ia Supernovae from an Extensive Survey of Radiative Transfer Models

There exists two classes of viable progenitors for normal Type Ia supernovae (SNe Ia): systems in which a white dwarf explodes at the Chandrasekhar mass (${M}_{\mathrm{ch}}$), and systems in which a white dwarf explodes below the Chandrasekhar mass (sub-${M}_{\mathrm{ch}}$). It is not clear which of these channels is dominant; observations and light-curve modeling have provided evidence for both. In this work we use an extensive grid of 4500 time-dependent, multiwavelength radiation transport simulations to show that the sub-${M}_{\mathrm{ch}}$ model can reproduce the entirety of the width–luminosity relation, while the ${M}_{\mathrm{ch}}$ model can only produce the brighter events $(0.8\lt {\rm{\Delta }}{M}_{15}(B)\lt 1.55)$, implying that fast-declining SNe Ia come from sub-${M}_{\mathrm{ch}}$ explosions. We do not assume a particular theoretical paradigm for the progenitor or explosion mechanism, but instead construct parameterized models that vary the mass, kinetic energy, and compositional structure of the ejecta, thereby realizing a broad range of possible outcomes of white dwarf explosions. We provide fitting functions based on our large grid of detailed simulations that map observable properties of SNe Ia, such as peak brightness and light-curve width, to physical parameters such as ${}^{56}\mathrm{Ni}$ and total ejected mass. These can be used to estimate the physical properties of observed SNe Ia.

79 ASTRONOMY AND ASTROPHYSICS↗