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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...
Knowledge of trace element partition coefficients is crucial for our understanding of global element cycles. While a great number of experimental studies on mineral-melt partitioning have been performed in the past, the influence of melt structure on partitioning has mostly been considered empirically. This is mainly due to the lack of reliable structure models for typical melts at the relevant pressure...
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