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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GA14-03564S" target="_blank" >GA14-03564S: Novel Endohedral Actinide Fullerenes and Their Characterisation. From Spectroscopy to Molecular Devices.</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

17

Issue of the periodical within the volume

11

Country of publishing house

GB - UNITED KINGDOM

Number of pages

14

Pages from-to

7158-7171

UT code for WoS article

000351436400010

EID of the result in the Scopus database

2-s2.0-84924322764