Study on the Structure of a Mixed KCl and K(2)SO(4) Aqueous Solution Using a Modified X-ray Scattering Device, Raman Spectroscopy, and Molecular Dynamics Simulation

The microstructure of a mixed KCl and K(2)SO(4) aqueous solution was studied using X-ray scattering (XRS), Raman spectroscopy, and molecular dynamics simulation (MD). Reduced structure functions [F(Q)], reduced pair distribution functions [G(r)], Raman spectrum, and pair distribution functions (PDF) were obtained. The XRS results show that the main peak (r = 2.81 Å) of G(r) shifted to the right of the axis (r = 3.15 Å) with increased KCl and decreased K(2)SO(4). The main peak was at r = 3.15 Å when the KCl concentration was 26.00% and the K(2)SO(4) concentration was 0.00%. It is speculated that this phenomenon was caused by the main interaction changing, from K-O(W) (r = 2.80 Å) and O(W)-O(W) (r = 2.80 Å), to Cl(−)-O(W) (r = 3.14 Å) and K(+)-Cl(−) (r = 3.15 Å). According to the trend of the hydrogen bond structure in the Raman spectrum, when the concentration of KCl was high and K(2)SO(4) was low, the destruction of the tetrahedral hydrogen bond network in the solution was more serious. This shows that the destruction strength of the anion to the hydrogen bond network structure in solution was Cl(−) > SO(4)(2−). In the MD simulations, the coordination number of O(W)-O(W) decreased with increasing KCl concentration, indicating that the tetrahedral hydrogen bond network was severely disrupted, which confirmed the results of the Raman spectroscopy. The hydration radius and coordination number of SO(4)(2−) in the mixed solution were larger than Cl(−), thus revealing the reason why the solubility of KCl in water was greater than that of K(2)SO(4) at room temperature.