The dynamics of evaporation of water molecules from a single-walled carbon nanotube were investigated by molecular dynamics simulations. A single barrier macro-statistical model was proposed to account for the interactions between water molecules and the single-walled carbon nanotube. Besides, the study found that the cumulative probability of water escaping from the nanotube exhibits the Maxwell-Boltzmann distribution, and thus the energy barrier for water spillage from the carbon tube could be evaluated. Meanwhile, on the basis of our quantitative analysis, the blocking temperature for typical measure time and the specified escape barrier could thereby be found. Furthermore, through the statistical analysis, several interesting phenomena could be found in the dynamical processes of water confined in the nanotubes. The procedure to extract barrier information may be useful for the analysis of experiments on water transport within confined systems.
Li, JX,Li, WF,Fang, HP,et al. Dynamics of Evaporation from Confined Water in an SWCNT in the Presence of an External Field[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016-01-01,120(12):6493—6501.
