Centre for Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, the University of Queensland, QLD 4072, Australia.
Phys Chem Chem Phys. 2013 Apr 14;15(14):4832-43. doi: 10.1039/c3cp44414g.
Molecular modelling has become a useful and widely applied tool to investigate separation and diffusion behavior of gas molecules through nano-porous low dimensional carbon materials, including quasi-1D carbon nanotubes and 2D graphene-like carbon allotropes. These simulations provide detailed, molecular level information about the carbon framework structure as well as dynamics and mechanistic insights, i.e. size sieving, quantum sieving, and chemical affinity sieving. In this perspective, we revisit recent advances in this field and summarize separation mechanisms for multicomponent systems from kinetic and equilibrium molecular simulations, elucidating also anomalous diffusion effects induced by the confining pore structure and outlining perspectives for future directions in this field.
分子模拟已经成为一种有用且广泛应用的工具，可用于研究气体分子通过纳米多孔低维碳材料（包括准一维碳纳米管和二维类石墨烯碳同素异形体）的分离和扩散行为。这些模拟提供了有关碳框架结构以及动力学和机械洞察力的详细的分子水平信息，即尺寸筛分、量子筛分和化学亲和性筛分。在这个视角下，我们重新审视了该领域的最新进展，并从动力学和平衡分子模拟的角度总结了多组分体系的分离机制，还阐明了由受限孔结构引起的异常扩散效应，并概述了该领域未来的发展方向。
