Abstract

Organic salts tetrabutylammonium borofluorate and tetraethylammonium borofluorate are simulated by molecular dynamics as pure forms and as part of a composite with α-Al₂O₃ limited by the (110) plane. The obtained characteristic freezing points and structural change points agree with experimental data. In the composite, the amorphous organic salt transforms into a partially ordered state with a layered structure formed by contact interactions between the oxide and the salt.

中文翻译：

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[N(CnH2n+1)4]BF4 有机盐的结构特征和离子淌度的分子动力学模拟 (n = 2, 4)

摘要

有机盐四丁基硼氟酸铵和四乙基硼氟酸铵通过分子动力学模拟为纯形式以及作为与受( 110)平面限制的α-Al ₂ O _{3的复合物的一部分。}得到的特征凝固点和结构变化点与实验数据一致。在复合材料中，无定形有机盐转变为具有由氧化物和盐之间的接触相互作用形成的层状结构的部分有序状态。