Xin Tong

Coupled Surface and Pore Diffusion of Neutral Organic Molecules in Nanopores

The transport of neutral organic molecules through nanoscale pores is central to a wide range of processes, yet the molecular factors governing their mobility remain difficult to predict. Here, we use all-atom molecular dynamics simulations under a nonpolarizable force field to examine the diffusion of 1,4-dioxane, p...