Simulation of GPC-Distribution Coefficients of Linear and Star-Shaped Molecules in Spherical Pores

Z-RAFT star polymerization of styrene: Comprehensive characterization using size-exclusion chromatography

“…(6) data is well matching that of Douglas' data, although the absolute values of our results are slightly higher. Correction factors K for usage in conventionally calibrated SEC were also reported by Radke et al [55,56], who collated experimental contraction factors of star polymers that were generated by various techniques and performed simulations of star polymer shapes. These data are also plotted in Fig.…”

“…9. It can be seen that our results fit excellently to the averaged experimental values by Radke et al [55] for 3-arm stars (7 reported data points) and 4-arm stars (6 reported data points) and that the simulated data by Radke et al [55,56] nicely matches Douglas' equation (6). A somewhat higher discrepancy can be seen for 6-arm stars: Our data are slightly higher than the simulated data by Radke et al as well as the semiempirical data by Douglas et al, whereas the experimental values reported by Radke et al are significantly lower than these calculated values.…”

Equilibrium Distribution of Semiflexible Polymer Chains between a Macroscopic Dilute Solution Phase and Small Voids of Cylindrical Shape

“…The equilibrium partitioning of linear flexible polymers into regular pore geometries such as slit, square channel and cylindrical pore geometries was solved by Edward F. Casassa in 1967 in the framework of Gaussian chain statistics . Since 1980s, there have also been extensive computer simulation studies on the partitioning behavior of flexible chains, including those with complex polymer architectures . However, studies for the comparative problem of a semiflexible, wormlike chain (WLC) polymer are scarce .…”

Equilibrium partitioning of macromolecules in confining geometries: Improved universality with a new molecular size parameter

“…The purpose of most prior calculations of the equilibrium partition coefficient as a function of the molecule-topore size ratio is to understand the separation principle of SEC. [14][15][16]32,33 It is widely accepted that SEC separates polymer molecules according to their sizes in dilute solutions, but which size parameter to use has been a matter of debate for nearly 40 years. 34,35 In theoretical studies of the separation principle of SEC, it is generally accepted that the separation is controlled by equilibrium thermodynamics 36 and is based on an equilibrium partitioning of macromolecules between the mobile phase and the internal pore volumes due to steric exclusion effect.…”