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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Dynamics Simulations of Water Transport through Butanol Films
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Molecular Dynamics Simulations of Water Transport through Butanol Films

机译：水通过丁醇薄膜传输的分子动力学模拟

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摘要

It is well-known that well-formed monolayers of long-chain alcohols on water dramatically reduce the rate of water evaporation. Recent experiments, however, have shown that the short-chain surfactant butanol has a negligible effect on the rate of water evaporation from a solution of supercooled sulfuric acid. We used molecular dynamics simulations to examine the condensation of water through a layer of butanol coating water. From those simulations, we observed a reduction in the rate of water condensation by a factor of 3 which would imply a similar reduction in the rate of evaporation. It was observed that a vapor molecule would condense only if it formed a long-lived hydrogen bond with another molecule and that there was no dependence on the initial velocity of the vapor molecule. The ability of the surfactant to participate in hydrogen bonding was found to facilitate the condensation of water into the bulk.
机译：众所周知，在水上形成的长链醇单分子层可大大降低水的蒸发速度。然而，最近的实验表明，短链表面活性剂丁醇对过冷硫酸溶液中水的蒸发速率的影响可忽略不计。我们使用分子动力学模拟来检查水通过丁醇涂层水的冷凝。从这些模拟中，我们观察到水凝结速率降低了3倍，这意味着蒸发速率也有相似的降低。据观察，只有在与另一个分子形成长寿命的氢键时，蒸气分子才会冷凝，并且与蒸气分子的初始速度无关。发现表面活性剂参与氢键合的能力促进了水凝结成块。

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