Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H-Shaped and Linear Homopolymers in Good Solvent.

0458098 - ÚCHP 2016 RIV US eng J - Journal Article
Wang, X. - Lísal, Martin - Procházka, K. - Limpouchová, Z.
Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H-Shaped and Linear Homopolymers in Good Solvent.
Macromolecules. Roč. 49, č. 3 (2016), s. 1093-1102. ISSN 0024-9297. E-ISSN 1520-5835
R&D Projects: GA ČR(CZ) GA13-02938S
Institutional support: RVO:67985858
Keywords : size-exclusion chromatography * polymer-chains * liquid-chromatography
OECD category: Physical chemistry
Impact factor: 5.835, year: 2016

The partitioning, of linear (L) and H-shaped polymers between bulk solvent and narrow pores with inert and attractive Walls and the conformational behavior of chains in pores was studied by Monte Carlo simulations. The polymer chains were modeled as self-avoiding walks in a good solvent. The concentration profiles in the pores, partition coefficients KH and KD and various structural characteristics were calculated as, functions of pore size and interaction parameter epsilon, ranging from a to -0.26. K-H is, higher than K-L in pores with nonattractive walls, but the difference decreases with increasing vertical bar epsilon vertical bar. Both partition coefficients equal for epsilon ca. -0.2, and later their sequence inverts. epsilon depends only slightly on chain architecture and chain length. The results are important from the experimental point of view because they show that the improperly chosen experimental conditions Can deteriorate SEC analysis of branched samples.
Permanent Link: http://hdl.handle.net/11104/0258416