Modelling of particle-laden flow inside nanomaterials.
In this paper, we demonstrate the usage of the Nernst-Planck equation in conjunction with mean-field theory to investigate particle-laden flow inside nanomaterials. Most theoretical studies in molecular encapsulation at the nanoscale do not take into account any macroscopic flow fields that are crucial in squeezing molecules into nanostructures. Here, a multi-scale idea is used to address this issue. The macroscopic transport of gas is described by the Nernst-Planck equation, whereas molecular interactions between gases and between the gas and the host material are described using a combination of molecular dynamics simulation and mean-field theory. In particular, we investigate flow-driven hydrogen storage inside doubly layered graphene sheets and graphene-oxide frameworks (GOFs). At room temperature and with slow velocity fields, we find that a single molecular layer is formed almost instantaneously on the inner surface of the graphene sheets, while molecular ligands between GOFs induce multi-layers. For higher velocities, multi-layers are also formed between graphene. For even larger velocities, the cavity of graphene is filled entirely with hydrogen, whereas for GOFs there exist two voids inside each periodic unit. The flow-driven hydrogen storage inside GOFs with various ligand densities is also investigated.
School of Mathematical Sciences , University of Nottingham , 199 Taikang East Road, Ningbo 315100, People's Republic of China.
Yue
0000-0002-7685-231X
Y
Chan
Department of Mathematics , City University of Hong Kong , Tat Chee Avenue, Kowloon, Hong Kong Special Administrative Region of China.
Jonathan J
JJ
Wylie
Department of Architecture and Built Environment , University of Nottingham , 199 Taikang East Road, Ningbo 315100, People's Republic of China.
Liang
L
Xia
Department of Mechanical , Materials and Manufacturing Engineering , University of Nottingham , 199 Taikang East Road, Ningbo 315100, People's Republic of China.
Yong
Y
Ren
Department of Civil Engineering, Faculty of Science and Engineering , University of Nottingham , 199 Taikang East Road, Ningbo 315100, People's Republic of China.
Yung-Tsang
YT
Chen
Nernst–Planck equation; flow; mathematical modelling; mean-field theory; molecular dynamics simulations; nanomaterials