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Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H-Shaped and Linear Homopolymers in Good Solvent.
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SYSNO ASEP 0458098 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Computer Study of Chromatographic Separation Process: A Monte Carlo Study of H-Shaped and Linear Homopolymers in Good Solvent. Author(s) Wang, X. (CZ)
Lísal, Martin (UCHP-M) RID, ORCID, SAI
Procházka, K. (CZ)
Limpouchová, Z. (CZ)Source Title Macromolecules. - : American Chemical Society - ISSN 0024-9297
Roč. 49, č. 3 (2016), s. 1093-1102Number of pages 10 s. Language eng - English Country US - United States Keywords size-exclusion chromatography ; polymer-chains ; liquid-chromatography Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA13-02938S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 UT WOS 000370113300038 EID SCOPUS 84957975609 DOI 10.1021/acs.macromol.5b02327 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2016
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