Research Article
Ab Initio Molecular Dynamics Simulations and Vibrational Frequency Calculations of Species in Liquid-Liquid Phase Separated MgSO4 Solution at 543 K
Table 3
Analyzing of hydrogen bond for different species.
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s-w represents the HB between sulfate anion and water, while w-w represents the HB between water molecules. The latter reflects the similar condition of solvent under the same temperature among different ensembles. The data of lifetime are listed in Table S2. |