The structure of tert-butyl alcohol (TBA) solution in carbon tetrachloride (CCl₄) is studied over the entire concentration range using molecular dynamics simulation (MD). It is shown that at low alcohol concentrations (within 5% molar fraction), separate small associates of TBA appear as a result of hydrogen bonding between alcohol molecules, and cyclic structures of four TBA molecules appear among these associates. With increasing concentration, the formation of hydrogen-bonded associates quickly reaches its limit corresponding to 1.7 bonds per molecule as in pure TBA. At high alcohol concentrations, both linear and cyclic associates of TBA molecules are observed with a noticeable fraction of cyclic tetramers. Using the Voronoi method, aggregates of the nearest TBA molecules are considered. The number and size of such aggregates grows rapidly with concentration due to the presence of “nuclei” formed by hydrogen bonding. At an alcohol mole fraction of 15%, a percolation cluster of TBA molecules begins to form in the solution. On the contrary, in the local environment of CCl₄ molecules no significant structural rearrangements occur, only a gradual replacement of the molecules is observed upon addition of alcohol. However at low content of CCl₄ in alcohol, we can see some tendency to clustering of CCl₄ molecules, which may indicate on a slight solvophobic effect in this solution.

使用分子动力学模拟 (MD) 研究了叔丁醇 (TBA) 在四氯化碳 (CCl ₄ ) 中的溶液在整个浓度范围内的结构。结果表明，在低醇浓度（摩尔分数5％以内）下，由于醇分子之间的氢键作用，出现了单独的TBA小缔合物，并且在这些缔合物中出现了四个TBA分子的环状结构。随着浓度的增加，氢键缔合体的形成很快达到极限，相当于纯 TBA 中每个分子 1.7 个键。在高酒精浓度下，观察到 TBA 分子的线性和环状缔合物以及明显的环状四聚体部分。使用 Voronoi 方法，考虑最近的 TBA 分子的聚集体。由于氢键形成的“核”的存在，这种聚集体的数量和尺寸随着浓度的增加而迅速增长。当酒精摩尔分数为 15% 时，溶液中开始形成 TBA 分子的渗滤簇。相反，在CCl ₄分子的局部环境中，没有发生显着的结构重排，仅在添加醇时观察到分子的逐渐替换。_{然而，当酒精中 CCl 4}含量较低时，我们可以看到 CCl ₄分子聚集的趋势，这可能表明该溶液中存在轻微的疏溶剂效应。