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Simulation of GPC‐Distribution Coefficients of Linear and Star‐Shaped Molecules in Spherical Pores
Author(s) -
Radke Wolfgang
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010901)10:7<668::aid-mats668>3.0.co;2-i
Subject(s) - radius of gyration , polymer , linear molecular geometry , excluded volume , gaussian , radius , molecule , materials science , thermodynamics , distribution (mathematics) , chemistry , physics , computational chemistry , mathematics , mathematical analysis , computer security , organic chemistry , computer science , composite material
Simulations of the distribution coefficients of linear and star‐shaped polymers in spherical pores were performed in order to predict the GPC‐elution behavior of star‐shaped polymers relative to that of linear polymers. Self avoiding walks were generated on a tetrahedral lattice to simulate good solvent conditions. It was found that neither the molecular weight nor the mean squared radius of gyration of the polymer serves as a universal factor to determine the distribution coefficient. However, the calculated distribution coefficients correlate well with the calculated hydrodynamic radii even for different topologies. For molecules at same elution volume the ratios of molecular weights of star and linear polymer agree well with exact calculations for Gaussian chains. These ratios are nearly independent of pore geometry (spherical or cylindrical).