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Element partitioning is a key geochemical process. While partition coefficients between phases including melts have been measured in many experimental studies, new insight into the mechanisms of partitioning may be obtained by relating partitioning to melt structure. Here, we address this problem by exploring an ab initio molecular dynamics simulation approach. Combined with the thermodynamic integration...
This work presents ab initio molecular dynamics (MD) models of the sulphur and nitrogen bearing silicate melts. Small concentrations of volatile admixtures strongly influence the physical and chemical properties of both natural and industrial silicate materials, e.g. the solubility of gases in melts is of great importance in geochemistry (degassing of magma) as well as glass technology (fining of...
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