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.

Models	(K)	Number of HB
		s-w	w-w
Free sulfate anion	330	9.0	3.0
	543	6.7	1.2
Mono-CIP	330	7.4	3.0
	543	5.0	1.4
Bi-CIP	330	6.2	3.0
S-M-S	330	7.2	2.9
M-S-M	330	5.7	2.9
	543	3.9	1.2
S-3M	330	3.8	2.9
S-4M	330	1.7	2.9

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.