Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions

Chen, Ken S.; Evans, Gregory H.; Larson, Richard S.; Noble, David R.; Houf, William G.

doi:10.2172/750885

Cited by 6 publications

(1 citation statement)

References 30 publications

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“…In 1975, Carty and Schrodt (CS) presented an experimental study in which a gas mixture of acetone and methanol was diffusing in a Stefan tube through stagnant air. This study has been already used for the validation of methods for the numerical resolution of the MS equations. , Here, besides its use as a first test for the numerical approaches presented in the previous section, some new considerations on this system are reported. In the following, the subscripts 1, 2, and 3 indicate acetone, methanol, and air, respectively.…”

Section: Testing Examples and Applicationsmentioning

confidence: 99%

On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

Leonardi

Angeli

2009

J. Phys. Chem. B

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The diffusion process in a multicomponent system can be formulated in a general form by the generalized Maxwell-Stefan equations. This formulation is able to describe the diffusion process in different systems, such as, for instance, bulk diffusion (in the gas, liquid, and solid phase) and diffusion in microporous materials (membranes, zeolites, nanotubes, etc.). The Maxwell-Stefan equations can be solved analytically (only in special cases) or by numerical approaches. Different numerical strategies have been previously presented, but the number of diffusing species is normally restricted, with only few exceptions, to three in bulk diffusion and to two in microporous systems, unless simplifications of the Maxwell-Stefan equations are considered. In the literature, a large effort has been devoted to the derivation of the analytic expression of the elements of the Fick-like diffusion matrix and therefore to the symbolic inversion of a square matrix with dimensions n x n (n being the number of independent components). This step, which can be easily performed for n = 2 and remains reasonable for n = 3, becomes rapidly very complex in problems with a large number of components. This paper addresses the problem of the numerical resolution of the Maxwell-Stefan equations in the transient regime for a one-dimensional system with a generic number of components, avoiding the definition of the analytic expression of the elements of the Fick-like diffusion matrix. To this aim, two approaches have been implemented in a computational code; the first is the simple finite difference second-order accurate in time Crank-Nicolson scheme for which the full mathematical derivation and the relevant final equations are reported. The second is based on the more accurate backward differentiation formulas, BDF, or Gear's method (Shampine, L. F. ; Gear, C. W. SIAM Rev. 1979, 21, 1.), as implemented in the Livermore solver for ordinary differential equations, LSODE (Hindmarsh, A. C. Serial Fortran Solvers for ODE Initial Value Problems, Technical Report; https://computation.llnl.gov/casc/odepack/odepack_ home.html (2006).). Both methods have been applied to a series of specific problems, such as bulk diffusion of acetone and methanol through stagnant air, uptake of two components on a microporous material in a model system, and permeation across a microporous membrane in model systems, both with the aim to validate the method and to add new information to the comprehension of the peculiar behavior of these systems. The approach is validated by comparison with different published results and with analytic expressions for the steady-state concentration profiles or fluxes in particular systems. The possibility to treat a generic number of components (the limitation being essentially the computational power) is also tested, and results are reported on the permeation of a five component mixture through a membrane in a model system. It is worth noticing that the algorithm here reported can be applied also to the Fick formulation of the diffusion ...

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Section: Testing Examples and Applicationsmentioning

confidence: 99%

On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

Leonardi

Angeli

2009

J. Phys. Chem. B

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Investigation of Li Anode/FeS₂ Cathode Electrochemical Properties for Optimizing High‐Power Thermal Batteries

Choi

et al. 2020

Batteries & Supercaps

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Herein, the discharge properties of lithium (Li) anode with FeS2 cathode system are investigated under different pressure loads, weight percent of Li, temperatures, and current densities to provide a fundamental understanding of the operational safety, electrochemical properties, and optimization parameters for Li anode‐based thermal batteries. The lithium anode was prepared via physically mixing Li with Fe powder. The Li−Si alloy, the most common anode for thermal batteries, was investigated simultaneously to show the clear distinction in electrochemical performance between the Li anode and Li−Si anode. For achieving high operational safety and discharge performance with Li anode, the recommended pressure load and weight percent of Li are below 6 kgf cm−2 and 15 wt%, respectively, to prevent any leakage or short‐circuiting problems. The discharge at 500 °C and 0.2–0.4 A cm−2 exhibits the optimal performance for the Li anode and FeS2 cathode system. Finally, the thermal batteries with 17 cells are manufactured to confirm the aforementioned parameters at −32 and 63 °C to demonstrate that the previous results coincide with the actual battery level experiments. Due to the intertwined nature of the parameters, the optimization should always be conducted in a holistic manner to obtain high‐performance thermal batteries for future military applications.

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Lithium battery thermal models

Doughty

Butler

Jungst

et al. 2002

Journal of Power Sources

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Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions

Cited by 6 publications

References 30 publications

On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

Investigation of Li Anode/FeS₂ Cathode Electrochemical Properties for Optimizing High‐Power Thermal Batteries

Lithium battery thermal models

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Final report on LDRD project: A phenomenological model for multicomponent transport with simultaneous electrochemical reactions in concentrated solutions

Cited by 6 publications

References 30 publications

On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

On the Maxwell−Stefan Approach to Diffusion: A General Resolution in the Transient Regime for One-Dimensional Systems

Investigation of Li Anode/FeS2 Cathode Electrochemical Properties for Optimizing High‐Power Thermal Batteries

Lithium battery thermal models

Contact Info

Product

Resources

About

Investigation of Li Anode/FeS₂ Cathode Electrochemical Properties for Optimizing High‐Power Thermal Batteries