Molecular recognition and adsorption equilibria in starburst dendrimers: gas structure and sensing via molecular theory

To decipher the behavior on a theoretical basis, we apply a self-consistent closure to the Ornstein-Zernike equations for calculating the structures of the dendrimer-gas A-gas B mixture. We are able to reproduce accurately the structural information as well as the thermodynamic properties for such mixtures, notwithstanding the large size disparity between the dendrimer and fluid molecules (up to 10:1 ratio).