Transport coefficients in silicate melts from structural data via a structure-thermodynamics-dynamics relationship.
Phys Rev E Stat Nonlin Soft Matter Phys
; 84(5 Pt 1): 051506, 2011 Nov.
Article
em En
| MEDLINE
| ID: mdl-22181421
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.
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MEDLINE
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En
Ano de publicação:
2011
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Article