MOLECULAR EVAPORATION AND CONDENSATION OF LIQUID N-ALKANE FILMS
MOLECULAR EVAPORATION AND CONDENSATION OF LIQUID N-ALKANE FILMS
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液态正烷烃薄膜的分子蒸发和缩合
DOI：
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发表时间：
1994
期刊：
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通讯作者：
U. Landman
中科院分区：
文献类型：
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作者：
T. Xia;U. Landman
通过分子动力学模拟研究了固液和液汽界面的能量、结构和动力学特性，以及高温液态 n-C6H14 和 n-C16H34 薄膜的分子蒸发和冷凝过程。对于十六烷，所有蒸发事件均通过单体发生，而对于己烷，观察到单体和二聚体的蒸发。对于两种烷烃液体，分子蒸发机制本质上是连续的，从分子的末端部分离开表面开始，随后通过连续“拖动”分子的其余部分发生分子蒸发。蒸气分子在液体表面上的冷凝系数估计为己烷约 0.9，十六烷约 1。蒸发伴随着显着的分子构象变化。在热液体 n-C16H34 中，反式 (t) 和高奇（g+ 和 g−）二面体构象分布为 (t,g+,g−)=(66,17,17)，而在蒸气中...
Energetic, structural, and dynamical properties of solid‐to‐liquid and liquid‐to‐vapor interfaces and molecular evaporation and condensation processes from high‐temperature liquid n‐C6H14 and n‐C16H34 films were investigated with molecular dynamics simulations. For hexadecane all evaporation events occurred via monomers while for hexane, evaporation of monomers as well as dimers were observed. For both alkane liquids the molecular evaporation mechanism is found to be sequential in nature, starting with an end segment of a molecule leaving the surface and subsequently the evaporation of the molecule occurs via sequential ‘‘dragging’’ of the rest of the molecule. The condensation coefficients of vapor molecules onto the liquid surface are estimated as ∼0.9 for hexane and ∼1 for hexadecane. Evaporation is accompanied by significant molecular conformational changes. In hot liquid n‐C16H34 the trans (t) and gauch (g+ and g−) dihedral conformations are distributed as (t,g+,g−)=(66,17,17) while in the vapor the ...