Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe |
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| Authors: | Heather Wiebe Johan Louwersheimer |
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| Institution: | 1. Department of Chemistry, Simon Fraser University, Burnaby, Canada;2. Department of Chemistry, University of the Fraser Valley, Abbotsford, Canada |
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| Abstract: | Theoretical predictions of solubility, typically accomplished by comparing the chemical potential of pure solid and solution, currently suffer from a lack of accuracy. We suggest an alternative method for predicting solubility based on molecular dynamics simulations of the behaviour of a small seed crystalline cluster probe in solutions of varying concentrations. The size dynamics of a properly chosen seed cluster that dissolves in unsaturated solutions and grows in size in supersaturated solutions is indicative of the saturation point. This approach is illustrated by its application to NaCl in water. |
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| Keywords: | solubility molecular dynamics seed crystal saturated solution sodium chloride |
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