期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 32, 页码 21481-21489出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp04236a
关键词
-
资金
- National Natural Science Foundation of China [21376116]
- State Key Laboratory of Materials-Oriented Chemical Engineering [ZK201404]
- PAPD Project of Jiangsu Higher Education Institution
Graphyne has been proposed as a distinctive molecular sieving membrane due to its intrinsic nanoscale pores and single-atom thickness. However, this novel application requires a precise quantification and understanding of the molecular interaction at graphyne interfaces, which can modulate molecular transport across graphyne. Herein, interfacial adsorption and permeation of ethanol-water mixtures on graphynes are studied by a multiscale simulation strategy, in which dispersion-corrected density functional theory (DFT-D) and classical molecular dynamics (MD) are combined. Our results show that graphyne possesses differential surface affinities with ethanol and water, provoking a preferential adsorption layer of ethanol. The adsorption on the graphyne surface is dominated by attractive dispersion force, even for polar water molecules. As a joint function of ethanol-rich segregation adsorption on graphyne and preferred pore occupation of ethanol, polyporous graphyne with a suitable pore size is envisioned to act as an alcohol-permselective membrane. Our simulation results present new insights into interfacial interaction and have an impact on the promising application of two-dimensional graphyne membranes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据