Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00443867" target="_blank" >RIV/61388963:_____/15:00443867 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c4cp04868g" target="_blank" >http://dx.doi.org/10.1039/c4cp04868g</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4cp04868g" target="_blank" >10.1039/c4cp04868g</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study

Popis výsledku v původním jazyce

In this work, the NMR shielding of atomic Xe-129 dissolved in a uniaxial thermotropic LC confined to nanosized cylindrical cavities is computed from coarse-grained (CG) isobaric Monte Carlo (MC) simulations with a quantum-chemically (QC) pre-parameterised pairwise-additive model for the Xe nuclear shielding tensor. We report the results for the Xe-129 nuclear shielding and its connection to the structure and order of the LC appropriate to two different cavity sizes, as well as a comparison to the results of bulk (non-confined) simulations. We find that the confinement changes the LC phase structure dramatically and gives rise to the coexistence of varying degrees of LC order, which is reflected in the Xe shielding. Furthermore, we qualitatively reproduce the behaviour of the mean Xe-129 chemical shift with respect to temperature for atomic Xe dissolved in LC confined to controlled-pore glass materials. In the small-radius cavity the nematic - paranematic phase transition is revealed on

Název v anglickém jazyce

Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study

Popis výsledku anglicky

In this work, the NMR shielding of atomic Xe-129 dissolved in a uniaxial thermotropic LC confined to nanosized cylindrical cavities is computed from coarse-grained (CG) isobaric Monte Carlo (MC) simulations with a quantum-chemically (QC) pre-parameterised pairwise-additive model for the Xe nuclear shielding tensor. We report the results for the Xe-129 nuclear shielding and its connection to the structure and order of the LC appropriate to two different cavity sizes, as well as a comparison to the results of bulk (non-confined) simulations. We find that the confinement changes the LC phase structure dramatically and gives rise to the coexistence of varying degrees of LC order, which is reflected in the Xe shielding. Furthermore, we qualitatively reproduce the behaviour of the mean Xe-129 chemical shift with respect to temperature for atomic Xe dissolved in LC confined to controlled-pore glass materials. In the small-radius cavity the nematic - paranematic phase transition is revealed on

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA14-03564S" target="_blank" >GA14-03564S: Nové endohedrální aktinoidové fullereny a jejich vlastnosti. Od spektroskopie k molekulárním zařízením.</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

17

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

7158-7171

Kód UT WoS článku

000351436400010

EID výsledku v databázi Scopus

2-s2.0-84924322764