Schulz E P, Alarcón L M, Appignanesi G A
Sección Fisicoquímica, INQUISUR-UNS-CONICET and Departamento de Química, Universidad Nacional del Sur, Avenida Alem 1253, 8000-Bahía Blanca, Argentina.
Eur Phys J E Soft Matter. 2011 Oct;34(10):114. doi: 10.1140/epje/i2011-11114-8. Epub 2011 Oct 24.
By means of molecular dynamics simulations we analyze the behavior of water in contact with model hydrophobic cavities and tunnels. We study the hydration and filling propensity of cavities and tunnels carved in alkane monolayers and, for comparison, we also study single-walled carbon nanotubes of similar size. Our results will determine the dependence of the filling propensity as a function of cavity size while revealing the dynamical nature of the process with alternation of filled and dry states. Concerning the tunnels built across the monolayer, we shall show that the minimum diameter in order to get filled is about twice as large as that for the carbon nanotubes, thus evidencing a more hydrophobic behavior. The existence of water-water hydrogen bonds, a necessary condition for penetration, will also be made evident.
通过分子动力学模拟，我们分析了与模型疏水腔和通道接触时水的行为。我们研究了烷烃单层中刻蚀出的腔和通道的水合作用及填充倾向，并且为了进行比较，我们还研究了尺寸相似的单壁碳纳米管。我们的结果将确定填充倾向作为腔尺寸函数的依赖性，同时揭示填充态和干燥态交替过程的动力学本质。关于穿过单层构建的通道，我们将表明，为了被填充所需的最小直径大约是碳纳米管的两倍，从而证明了更强的疏水行为。水 - 水氢键的存在作为渗透的必要条件也将变得明显。
