Partitioning of nonspherical molecules between bulk solution and porous solids

Monte Carlo simulation is used to calculate partition coefficients for rigid, axisymmetric, nonspherical molecules in various pore geometries. Novel quantitative results are presented for a variety of molecule and pore shapes, including pores of nonuniform cross‐section such as the interstitial space within granular and fibrous materials. Quick estimation methods for obtaining partition coefficients are discussed, and the effects of molecule and pore wall curvature are described in detail. A boundary perturbation analysis is used to derive easy‐to‐use formulas for a variety of molecule shapes in circular pores.