Abstract
Abstract In this work, the effects of methanol on the solvation dynamics and hydrogen bond bridging structure of CaSO4 in a series of methanol-water solutions were investigated based on molecular dynamics simulations and density functional theory calculations. Results show that methanol can play important roles in regulating solvation structure and hydration dynamics in calcium sulfate solution with different ratios of methanol over water. Some water molecules in the hydrogen bond (HB) bridging structure around the Ca-OS bond of a CaSO4 pair can be replaced by methanol molecules. A HB bridging structure of double solvents can be formed even in mixed solution with high molar fraction of methanol. Due to such a HB bridging structure of dual solvents, the complete dehydration of CaSO4 ion associated structures in the mixed solvents may be quite difficult during the ion aggregation process. Our results provide useful information for understanding the phase/polymorphism selection in CaSO4 solution.
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