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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the uptake of ammonia by the water/vapor interface
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On the uptake of ammonia by the water/vapor interface

机译：通过水/蒸汽界面吸收氨

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摘要

The passage of a single ammonia molecule from an infinitely dilute gas through the water/vapor interface is studied by constrained molecular dynamics simulations. The free energy of the system as a function of the distance between the ammonia and the interface has a minimum in the interfacial region. It is found that the preference of the ammonia for the interface is mainly due the disruption of the solvent structure caused by the ammonia in the bulk region, which results in an increase of the solvent internal energy.
机译：通过约束分子动力学模拟研究了无限稀释气体中单个氨分子通过水/蒸汽界面的通道。根据氨和界面之间的距离的函数，系统的自由能在界面区域最小。已发现氨对界面的偏爱主要是由于在本体区域中由氨引起的溶剂结构的破坏，这导致溶剂内能的增加。

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