Thermodynamic Barrier for Nanoparticle Penetration into Nanotubes.

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.

Wetting Transition of Ionic Substrate by Modulating Surface Charge Distribution.

Surface wettability regulation plays a crucial role in antifouling and related applications. For regulating surface wettability, one of the effective approaches is to modulate the surface charge distribution. Herein, we report a theoretical study for unraveling the mechanistic relation between surface charge distribution and ionic substrate wettability.

Efficient Molecular Approach to Quantifying Solvent-Mediated Interactions.

The solvent-mediated interaction, or equivalently the depletion force, play a pivotal role in the processes, by which two objects in solution such as lock and key particles, antibody and antigen, macromolecule and substrate, are attracted to each other. The quantification of this interaction is important yet challenging since it depends on the microscopic solvent structure in the surrounding. Here, we report an efficient molecular approach for predicting the solvent-mediated interaction by combining the classical density functional theory with a reversible solvation thermodynamic circle.