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As a mathematician, I want to simulate phase separations with the Cahn-Hilliard equation

∂c/∂t=MΔ(∂μ/∂c−κΔc),where c is the molar fraction, μ is the chemical potential (given in the unit energy/length^2), M is the mobility constant, κ is the surface energy parameter and Δ is the Laplacian. (Since my simulations are in 2D, the units are correspondingly chosen with the unit length of 1μm.)

Question 1: How do we get reasonable (good) estimates for M and κ,
let's say for a certain mixture such as Na2O-SiO2? Are there standard references?

User Lafayette
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Final answer:

To estimate the mobility constant (M) and the surface energy parameter (κ) for the Cahn-Hilliard equation in a phase separation simulation, one must generally rely on experimental measurements and literature specific to the system, such as phase diagrams, surface thermodynamic studies, or kinetic experiments. Molecular dynamics simulations can also be used if experimental data is unavailable.

Step-by-step explanation:

To simulate phase separations using the Cahn-Hilliard equation, good estimates for the mobility constant (M) and the surface energy parameter (κ) are crucial.

These parameters are typically determined through experimental measurements or extracted from the literature specific to the system being studied, such as a Na2O-SiO2 (a sodium-silicate) mixture. To estimate κ for a particular mixture, one may refer to the measured interfacial tensions and the notions of surface thermodynamics.

Experimental references like phase diagrams can provide insights into the equilibrium properties of mixtures, while studies on the kinetics of phase separation can inform values for M. Studies focusing on similar mixural systems may have determined these parameters, and these data can be used as a starting point.

In cases where direct measurements or precedents in literature are lacking, molecular dynamics simulations can be performed to estimate the necessary parameters.

The detailed nature of atomic interactions in mixtures like Na2O-SiO2 is reflected in the dissociation energies and equilibrium separation distances, which relate to how phase separations may behave.

The chemical potential differences and kinetic aspects of the separation process also play a key role in determining the mobility and the overall dynamics of the phase separation.

User Bharat Kumar
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