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• W2076446350 abstract "Fick's first law describes diffusive flux as a linear function of the concentration gradient; its most popular generalization describes flux as a linear function of the chemical potential gradient. This generalization and others have been used for modeling, but the relationships between the flux and the gradients are nonlinear because the coefficients generally depend on state variables. In this paper, lattice density functional theory equations for diffusive flux are recast into linear differential form to explore well-known diffusion equations. This shows that the diffusive flux is related to the gradients of state variables (e.g., to the chemical potential gradient) through integrating factors, much like the heat flux in Clausius's theorem is related to the difference in entropy. Subsequent analyses show why diffusive flux is more linear with respect to the fugacity gradient than the chemical potential gradient; and that the gradient of another property has linear proportionality to the diffusive flux. This property can appear as the impingement rate onto vacancies and molecules of species whose density gradients can be influenced by diffusion; and it behaves similarly to the chemical potential and the fugacity. The results agree with the theory of non-equilibrium thermodynamics about the conjugate force vectors for the diffusive flux." @default.
• W2076446350 created "2016-06-24" @default.
• W2076446350 creator A5042917793 @default.
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• W2076446350 date "2006-01-01" @default.
• W2076446350 modified "2023-09-26" @default.
• W2076446350 title "Thermodynamic Driving Force for Molecular Diffusion – Lattice Density Functional Theory Predictions" @default.
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• W2076446350 doi "https://doi.org/10.1515/jnetdy.2006.015" @default.
• W2076446350 hasPublicationYear "2006" @default.
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