(147f) Effect and Regulation of Surface Wettability on Molecular Transport and Reaction

Whereas massive experimental works have been contributed into the investigation of surface wettability effect on fluid transport and reaction, theoretical study on molecular scale is still few. The obstacle mainly originates from the lack of both microscopic description for the surface wettability and accurate theoretical method for quantifying the effect. Here, we demonstrate that the surface wettability effect on molecular transport and reaction can be quantitatively accessed from molecular perspective. The surface wettability is characterized with the ratio of fluid-fluid interaction to fluid-substrate interaction, whose relation to contact angle is given by an empirical yet analytical equation. This mesoscale relation, connecting macroscopic measurement and microscopic modeling, allows for seeking regulation method by identifying the thermodynamic and/or dynamic properties of fluid nearby substrate, and these properties can be well predicted with the help of modern statistical theories including classical density functional theories and molecular simulation. By discussing two specific examples associated with the flux through nanopores and conversion rate of a surface catalytic reaction, we show that this route is generic and has directive and practical importance to the design of efficient processes.