Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Povo (TN), Italy.
J Phys Condens Matter. 2010 Oct 20;22(41):415104. doi: 10.1088/0953-8984/22/41/415104. Epub 2010 Sep 30.
We present the results of computer simulations of methanol confined in carbon nanotubes. Different levels of confinement were identified as a function of the nanotube radius and characterized using a pair-distribution function adapted to the cylindrical geometry of these systems. Dynamical properties of methanol were also analysed as a function of the nanotube size, both at the level of single-particle and collective properties. We found that confinement in narrow carbon nanotubes strongly affects the dynamical properties of methanol with respect to the bulk phase, due to the strong interaction with the carbon nanotube. In the other cases, confined methanol shows properties quite similar to those of the bulk phase. These phenomena are related to the peculiar hydrogen bonded network of methanol and are compared to the behaviour of water confined in similar conditions. The effect of nanotube flexibility on the dynamical properties of confined methanol is also discussed.
我们呈现了甲醇在碳纳米管中受限的计算机模拟结果。不同程度的受限被确定为纳米管半径的函数，并使用适应于这些系统的圆柱几何形状的配分函数进行了表征。甲醇的动力学性质也根据纳米管尺寸进行了分析，包括单粒子和集体性质。我们发现，由于与碳纳米管的强烈相互作用，在狭窄的碳纳米管中受限的甲醇的动力学性质与体相相比受到强烈影响。在其他情况下，受限甲醇表现出与体相非常相似的性质。这些现象与甲醇的特殊氢键网络有关，并与在类似条件下受限的水的行为进行了比较。还讨论了纳米管柔韧性对受限甲醇动力学性质的影响。
