Phase equilibria and conformational behavior of dendrimers in porous media: Towards chromatographic analysis of dendrimers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F22%3A10436082" target="_blank" >RIV/00216208:11310/22:10436082 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=hgfucZkMrE" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=hgfucZkMrE</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jcis.2021.09.177" target="_blank" >10.1016/j.jcis.2021.09.177</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Phase equilibria and conformational behavior of dendrimers in porous media: Towards chromatographic analysis of dendrimers

Popis výsledku v původním jazyce

Hypothesis: The intricate entropy-enthalpy interplay of dendrimers confined in pores affects their confor-mation and retention in the porous stationary phase. This work aims at providing important insights into its impacts on partitioning and chromatographic separation in both size-exclusion chromatography (SEC) and interaction chromatography (IC) regimes. Simulations: Using Monte Carlo (MC) simulations, we investigated the bulk-pore phase equilibria and the conformational behavior of flexible dendrimers differing in generation, in spacer length and in fraction of modified terminal groups interacting differently with pore walls than the majority building units. Findings: With increasing interaction strength, a distinct transition from a roughly spherical shape caused by simultaneous interactions with two walls to an ellipsoidal (or even disklike) conformation tenaciously adhering to only one wall was observed for moderately confined dendrimers. The strongly deformed dendrimers subjected to severe confinement gain high energy and the samples differing in the degree of modification become chromatographically discernable thanks to large energy differences. Consequently, our results suggest that the column fillings with fairly narrow pores which are ineffective in SEC, are highly efficient separation media for dendrimer studies by IC above the critical adsorption point (CAP). Overall, our simulations reveal useful information for advancing and optimizing experimen-tal liquid chromatography studies of dendrimers.

Název v anglickém jazyce

Phase equilibria and conformational behavior of dendrimers in porous media: Towards chromatographic analysis of dendrimers

Popis výsledku anglicky

Hypothesis: The intricate entropy-enthalpy interplay of dendrimers confined in pores affects their confor-mation and retention in the porous stationary phase. This work aims at providing important insights into its impacts on partitioning and chromatographic separation in both size-exclusion chromatography (SEC) and interaction chromatography (IC) regimes. Simulations: Using Monte Carlo (MC) simulations, we investigated the bulk-pore phase equilibria and the conformational behavior of flexible dendrimers differing in generation, in spacer length and in fraction of modified terminal groups interacting differently with pore walls than the majority building units. Findings: With increasing interaction strength, a distinct transition from a roughly spherical shape caused by simultaneous interactions with two walls to an ellipsoidal (or even disklike) conformation tenaciously adhering to only one wall was observed for moderately confined dendrimers. The strongly deformed dendrimers subjected to severe confinement gain high energy and the samples differing in the degree of modification become chromatographically discernable thanks to large energy differences. Consequently, our results suggest that the column fillings with fairly narrow pores which are ineffective in SEC, are highly efficient separation media for dendrimer studies by IC above the critical adsorption point (CAP). Overall, our simulations reveal useful information for advancing and optimizing experimen-tal liquid chromatography studies of dendrimers.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA20-01233S" target="_blank" >GA20-01233S: Racionální design pokročilých měkkých funkčních materiálů řízený pokročilou NMR spektroskopií pevného stavu a vysoce výkonnou elektronovou mikroskopií</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Colloid and Interface Science

ISSN

0021-9797

e-ISSN

1095-7103

Svazek periodika

608

Číslo periodika v rámci svazku

Part 1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

830-839

Kód UT WoS článku

000711707700012

EID výsledku v databázi Scopus

2-s2.0-85117576002