Efficient Molecular Approach to Quantifying Solvent-Mediated Interactions.

Abstract

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. For demonstration, the solvent-mediated interactions between two nanoparticles and between a nanoparticle and a rough wall are examined, and good agreements compared with the simulation results are illustrated. This approach is thereafter employed to interpret the reported self-assembly phenomena of lock and key colloidal particles. We show that the binding probability between the lock and key colloids can be successfully characterized at different depletant concentrations and system temperatures. This approach provides a potential route for identifying the coarse-graining interaction between two objects in fluid systems.