Computational Studies of Molecular Diffusion through Carbon Nanotube Based Membranes
Computational Studies of Molecular Diffusion through Carbon Nanotube Based Membranes
复制标题
DOI：
10.3970/cmes.2002.003.575
复制
发表时间：
2002-12
影响因子：
2.4
通讯作者：
S. Sinnott;Z. Mao;Ki-Ho Lee
中科院分区：
文献类型：
--
作者：
S. Sinnott;Z. Mao;Ki-Ho Lee
纳米流体学是一个在沸石和理想纳米孔系统中已经被研究了一段时间的领域。对纳米孔结构中分子行为的计算研究在理解这种现象方面发挥了重要作用，因为在纳米级孔中进行分子行为的实验研究是困难的。本文报道了研究碳纳米管体系中分子运动和分子混合物分离的计算工作。研究的体系包括有机分子，如CH4、C2H6、n-C4H10和iC4H10，以及无机分子，如二氧化碳。分子动力学模拟中的原子间作用力采用经典的反应性经验键级碳氢势与Lennard-Jones势和库仑势耦合而成。据预测，以300K的热速度运动的分子将通过纳米管从高密度区扩散到低密度区。模拟表明了分子和纳米管的结构和尺寸如何影响分子在纳米管中的扩散和分子混合物的分离。
Nanofluidics is an area that has been under study for some time in zeolites and ideal nanoporous systems. Computational studies of the behavior of molecules in nanoporous structures have played an important role in understanding this phenomenon as experimental studies of molecular behavior in nanometerscale pores are difficult to perform. In this paper computational work to study molecular motion and the separation of molecular mixtures in carbon nanotube systems is reported. The systems examined include organic molecules, such as CH4, C2H6, n-C4H10, and iC4H10, and inorganic molecules, such as CO2. The interatomic forces in the molecular dynamics simulations are calculated using a classical reactive empirical bondorder hydrocarbon potential coupled to Lennard-Jones and Coulombic potentials. Molecules moving at thermal velocities corresponding to 300 K are predicted to diffuse from areas of high density to areas of low density through the nanotubes. The simulations indicate how the structure and size of the molecules and the nanotubes influence molecular diffusion through the nanotubes and the separation of the molecular mixtures.