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Partitioning of nonspherical molecules between bulk solution and porous solids
Author(s) -
Limbach Kirk W.,
Nitsche Johannes M.,
Wei James
Publication year - 1989
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.690350105
Subject(s) - monte carlo method , porosity , curvature , rotational symmetry , molecule , porous medium , materials science , chemistry , statistical physics , mechanics , physics , geometry , mathematics , composite material , statistics , organic chemistry
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.