文献类型：期刊文献

英文题名：Thermodynamic Barrier for Nanoparticle Penetration into Nanotubes

作者：Long, Ting[1,2];Wu, Hongguan[1,2];Yu, Hongping[1,2];Thushara, Dilantha[3];Bao, Bo[1,2];Zhao, Shuangliang[1,2,5,6];Liu, Honglai[4]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]Univ Moratuwa, Dept Chem & Proc Engn, Moratuwa 10400, Sri Lanka;[4]East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[5]Guangxi Univ, Guangxi Key Lab Petrochem Resource Proc & Proc In, Nanning 530004, Peoples R China;[6]Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

年份：2020

卷号：36

期号：51

起止页码：15514

外文期刊名：LANGMUIR

收录：;EI(收录号：20210209737405);WOS:【SCI-EXPANDED(收录号:WOS:000608859100005)】；

基金：This work is supported by the National Natural Science Foundation of China (nos. 21808056 and 21878078) and the Shanghai International Science and Technology Collaboration Program (no. 18160743700).

语种：英文

外文关键词：Nanoparticles - Thermodynamics - Yarn - Molecular dynamics - Separation - Solvents - Density functional theory

摘要：It is promising yet challenging to develop efficient methods to separate nanoparticles (NPs) with nanochannel devices. Herein, in order to guide and develop the separation method, the thermodynamic mechanism of NP penetration into solvent-filled nanotubes is investigated by using classical density functional theory. The potential of mean force (PMF) is calculated to evaluate the thermodynamic energy barrier for NP penetration into nanotubes. The accuracy of the theory is validated by comparing it with parallel molecular dynamics simulation. By examining the effects of nanotube size, solvent density, and substrate wettability on the PMF, we find that a large tube, a low bulk solvent density, and a solvophilic substrate can boost the NP penetration into nanotubes. In addition, it is found that an hourglass-shaped entrance can effectively improve the NP penetration efficiency compared with a square-shaped entrance. Furthermore, the minimum separation density of NPs in solution is identified, below which the NP penetration into nanotubes requires an additional driving force. Our findings provide fundamental insights into the thermodynamic barrier for NP penetration into nanotubes, which may provide theoretical guidance for separating two components using microfluidics.