Abstract
An estimation of macroscopic fundamental properties is important for efficient materials design. In our recent studies, we have discussed the correlation between a macroscopic property (diffusivity) and a microscopic criterion (residence time) by using molecular dynamics simulations for vinylpyrrolidone analogs/water molecules binary mixtures and ethylene glycol–based solutions. The residence time is strongly correlated with the diffusivity in these systems. We believe that our studies lead to the systematic prediction of the molecular diffusivity from the theoretical calculation of the residence time.
