Leung Kevin, Luzar Alenka, Bratko Dusan
Sandia National Laboratories, MS 1421, Albuquerque, New Mexico 87185, USA.
Phys Rev Lett. 2003 Feb 14;90(6):065502. doi: 10.1103/PhysRevLett.90.065502. Epub 2003 Feb 13.
We use atomistic simulations to address the question when capillary evaporation of water confined in a hydrocarbonlike slit is kinetically viable. Activation barriers and absolute rates of evaporation are estimated using open ensemble Monte Carlo-umbrella sampling and molecular dynamics simulations. At ambient conditions, the evaporation rate in a water film four molecular diameters thick is found to be of the order 10(5)(nm(2) s)(-1), meaning that water readily evaporates. Films more than a few nanometers thick will persist in a metastable liquid state. Dissolved atmospheric gas molecules do not significantly decrease the activation barrier.
被限制在类烃狭缝中的水的毛细管蒸发在动力学上何时是可行的。使用开放系综蒙特卡洛伞形抽样和分子动力学模拟来估计蒸发的活化能垒和绝对速率。在环境条件下,发现厚度为四个分子直径的水膜的蒸发速率约为10⁵(nm²·s)⁻¹,这意味着水很容易蒸发。厚度超过几纳米的水膜将以亚稳态液体形式持续存在。溶解的大气气体分子不会显著降低活化能垒。