Chemistry Letters, Vol.49, No.11, 1372-1375, 2020
Transferability of Sigma Enlarging Bridge Function for Lennard-Jones Diatomic Solute Using Monatomic Solvent Correlation Obtained from Molecular Dynamics Simulation
The transferability of the sigma enlarging bridge (SEB) function from Lennard-Jones (LJ) monatomic solute to LJ diatomic one is studied under the utilization of the solvent-solvent correlation function that is obtained using the MD simulation. For the two-dimensional Ornstein-Zernike theory, we have confirmed its transferability. For the reference interaction site model theory, on the other hand, we have found that the transferability of the SEB function is questionable when the site is completely buried inside the other site.