Classical molecular dynamics (CMD) simulations were used to describe clinoptilolite/electrolyte interface with an atomistic resolution. The most abundant (010) surface cut was chosen together with two forms of clinoptilolite (CL) skeleton: neutral siliceous form (CL-SIL) and charged natural form with aluminum substitutions (CL-SUB). Structural properties of adsorbed water molecules, sodium, and ammonium cations are described in very detail and compared to the experimental findings. It is shown that the structure of water molecules and ions near the surface is significantly influenced by the framework charge. To improve our understanding of CL(010)/electrolyte interactions, umbrella sampling (US) simulations were performed to get free energies of adsorption of Na⁺ and NH₄⁺ cations. These are compared with complementary experimental numbers obtained by batch adsorption experiments. The qualitative agreement was found but the origins of quantitative disagreement are discussed.

经典分子动力学 (CMD) 模拟用于描述具有原子分辨率的斜发沸石/电解质界面。最丰富的 (010) 表面切割与两种形式的斜发沸石 (CL) 骨架一起选择：中性硅质形式 (CL-SIL) 和带铝取代的带电自然形式 (CL-SUB)。非常详细地描述了吸附的水分子、钠和铵阳离子的结构特性，并与实验结果进行了比较。结果表明，表面附近的水分子和离子的结构受到骨架电荷的显着影响。为了提高我们对 CL(010)/电解质相互作用的理解，我们进行了伞形采样 (US) 模拟以获得 Na ⁺和 NH ₄ ⁺的吸附自由能阳离子。这些与通过批量吸附实验获得的补充实验数字进行比较。发现了定性一致，但讨论了定量不一致的根源。