Derivation of continuum stochastic equations for discrete growth models

We present a formalism to derive the stochastic differential equations (SDEs) for several solid-on-solid growth models. Our formalism begins with a mapping of the microscopic dynamics of growth models onto the particle systems with reactions and diffusion. We then write the master equations for these corresponding particle systems and find the SDEs for the particle densities. Finally, by connecting the particle densities with the growth heights, we derive the SDEs for the height variables. Applying this formalism to discrete growth models, we find the Edwards-Wilkinson equation for the symmetric body-centered solid-on-solid (BCSOS) model, the Kardar-Parisi-Zhang equation for the asymmetric BCSOS model and the generalized restricted solid-on-solid (RSOS) model, and the Villain--Lai--Das Sarma equation for the conserved RSOS model. In addition to the consistent forms of equations for growth models, we also obtain the coefficients associated with the SDEs.Comment: 5 pages, no figur

Ion Adsorption at the Rutile−Water Interface: Linking Molecular and Macroscopic Properties

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Ion Adsorption at the RutileWater Interface: Linking Molecular and Macroscopic Properties. Langmuir 2004

A comprehensive picture of the interface between aqueous solutions and the (110) surface of rutile (R-TiO2) is being developed by combining molecular-scale and macroscopic approaches, including experimental measurements, quantum calculations, molecular simulations, and Gouy-Chapman-Stern models. In situ X-ray reflectivity and X-ray standing-wave measurements are used to define the atomic arrangement of adsorbed ions, the coordination of interfacial water molecules, and substrate surface termination and structure. Ab initio calculations and molecular dynamics simulations, validated through direct comparison with the X-ray results, are used to predict ion distributions not measured experimentally. Potentiometric titration and ion adsorption results for rutile powders having predominant (110) surface expression provide macroscopic constraints of electrical double layer (EDL) properties (e.g., proton release) which are evaluated by comparison with a three-layer EDL model including surface oxygen proton affinities calculated using ab initio bond lengths and partial charges. These results allow a direct correlation of the three-dimensional, crystallographically controlled arrangements of various species (H2O, Na + , Rb + , Ca 2+ , Sr 2+ , Zn 2+ , Y 3+ , Nd 3+ ) with macroscopic observables (H + release, metal uptake, zeta potential) and thermodynamic/electrostatic constraints. All cations are found to be adsorbed as "inner sphere" species bonded directly to surface oxygen atoms, while the specific binding geometries and reaction stoichiometries are dependent on ionic radius. Ternary surface complexes of sorbed cations with electrolyte anions are not observed. Finally, surface oxygen proton affinities computed using the MUSIC model are improved by incorporation of ab initio bond lengths and hydrogen bonding information derived from MD simulations. This multitechnique and multiscale approach demonstrates the compatibility of bond-valence models of surface oxygen proton affinities and Stern-based models of the EDL structure, with the actual molecular interfacial distributions observed experimentally, revealing new insight into EDL properties including specific binding sites and hydration states of sorbed ions, interfacial solvent properties (structure, diffusivity, dielectric constant), surface protonation and hydrolysis, and the effect of solution ionic strength