Transport coefficients in silicate melts from structural data via a structure-thermodynamics-dynamics relationship

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 Nov;84(5 Pt 1):051506. doi: 10.1103/PhysRevE.84.051506. Epub 2011 Nov 21.

Abstract

The viscosity and diffusivities of silicate melts under high-pressure, high-temperature conditions are difficult to obtain experimentally. Estimation and extrapolation of transport coefficients are further complicated by their extreme sensitivity to melt composition. Our molecular-dynamics simulations show that, over a broad range of melt composition, temperature, and pressure, the diffusivities correlate with the excess entropy; approximations to the latter can be obtained from the knowledge of the radial distribution function. Using this structure-thermodynamics-dynamics relationship, we show that transport properties of silicate melts can be estimated quantitatively using static structure factor data from experiments.

Publication types

  • Research Support, Non-U.S. Gov't