Journal
AICHE JOURNAL
Volume 66, Issue 12, Pages -Publisher
WILEY
DOI: 10.1002/aic.17091
Keywords
electrochemistry; nonequilibrium thermodynamics; thermodynamics; statistical; transport
Categories
Funding
- Basic Energy Sciences [DEAC02-05CH11231]
- National Science Foundation [DGE 1752814]
- Vehicle Technologies Program [DE-AC02-05CH11231]
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The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and nonequilibrium thermodynamics. The governing equations of irreversible thermodynamics, including balance laws, Maxwell's equations, internal entropy production, and linear laws relating the thermodynamic forces and fluxes, are derived. Green-Kubo relations for the transport coefficients connecting electrochemical potential gradients and diffusive fluxes are obtained in terms of the flux-flux time correlations. The relationship between the derived transport coefficients and those of the Stefan-Maxwell and infinitely dilute frameworks are presented, and the connection between the transport matrix and experimentally measurable quantities is described. To exemplify the application of the derived Green-Kubo relations in molecular simulations, the matrix of transport coefficients for lithium and chloride ions in dimethyl sulfoxide is computed using classical molecular dynamics and compared with experimental measurements.
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