In the production of potassium sulfate by ammonium sulfate, the purity of potassium sulfate product is relatively low due to the presence of potassium sulfate and ammonium sulfate solid solution. The microstructure of mixed aqueous solution of potassium sulfate and ammonium sulfate have been studied by X-ray diffraction, Raman spectroscopy and molecular dynamics simulation. And the molality of SO₄²⁻ in the solution remained unchanged, and the molality of K⁺ and NH₄⁺ were changed respectively. Reduced structure function [F(Q)], reduced pair distribution function [G(r)], excess Raman spectroscopy, radial distribution function (RDF), and structure of hydrogen bond network were obtained. With the decrease of K⁺ concentration and the increase of NH₄⁺ concentration, a variety of new ion contact pairs were formed in the solution. The original hydrogen bond network is disrupted, and the cations would rebuild the hydrogen bond in the solution. When the NH₄⁺ replaces the K⁺, the destruction to the hydrogen bond network is reduced. The addition of NH₄⁺ might weaken the interaction between water molecules and anions, and exceed a certain critical concentration of 0.8 mol·L^-1, NH₄⁺ could promote the interaction between water molecules and anions. Moreover, the experimental results are in good agreement with the simulation results. This article provides certain theoretical guidance for its separation by studying the microstructure of its mixed solution.

在用硫酸铵生产硫酸钾时，由于硫酸钾和硫酸铵固溶体的存在，硫酸钾产品的纯度较低。通过X射线衍射、拉曼光谱和分子动力学模拟研究了硫酸钾和硫酸铵混合水溶液的微观结构。而溶液中SO ₄ ^2-的摩尔浓度不变，K ⁺和NH ₄ ⁺的摩尔浓度分别发生变化。缩减结构函数 [ F(Q) ]，缩减对分布函数 [ G(r)]，获得了过量拉曼光谱、径向分布函数（RDF）和氢键网络结构。随着K ⁺浓度的降低和NH ₄ ⁺浓度的增加，溶液中形成了多种新的离子接触对。原来的氢键网络被破坏，阳离子会在溶液中重建氢键。当NH ₄ ⁺取代K ^{+ 时}，减少了对氢键网络的破坏。NH ₄ ^{+ 的加入}可能会减弱水分子与阴离子之间的相互作用，超过一定的临界浓度0.8 mol·L ^-1，NH ₄ ⁺可以促进水分子和阴离子之间的相互作用。此外，实验结果与模拟结果非常吻合。本文通过研究其混合溶液的微观结构，为其分离提供了一定的理论指导。