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On the effects of different trans and cis populations in azobenzene liquid crystal elastomers: a Monte Carlo investigation
ID
Skačej, Gregor
(
Author
),
ID
Querciagrossa, Lara
(
Author
),
ID
Zannoni, Claudio
(
Author
)
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https://pubs.acs.org/doi/10.1021/acsapm.3c00361
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Abstract
We investigate main-chain liquid crystal elastomers (LCEs) formed by photoresponsive azobenzene units with different populations of trans and cis conformers (from fully trans to fully cis). We study their macroscopic properties as well as their molecular organization using extensive Monte Carlo simulations of a simple coarse-grained model where the trans and cis conformers are represented by soft-core biaxial Gay−Berne particles with size and interaction energy parameters obtained by fitting a bare bone azobenzene moiety represented at atomistic level. We find that increasing the fraction of cis conformers, as could be obtained by near-UV irradiation, shifts the nematic−isotropic transition to a lower temperature, consistently with experiment, while generating internal stress in a clamped sample. An analysis of pair distributions shows that the immediate surroundings of a bent cis molecule are slightly less dense and more orientationally disordered in comparison with that of a trans conformer. Comparing nematic and smectic LCEs, actuation in the smectic phase proved less effective, disrupting the smectic layers to some extent but preserving orientational order of the azobenzene moieties.
Language:
English
Keywords:
liquid crystal elastomers
,
azobenzene
,
physical chemistry
,
actuation
,
Gay−Berne potential
,
Monte Carlo simulations
,
liquid chromatography
,
molecular structure
,
order
,
stress
Work type:
Article
Typology:
1.01 - Original Scientific Article
Organization:
FMF - Faculty of Mathematics and Physics
Publication status:
Published
Publication version:
Version of Record
Year:
2023
Number of pages:
Str. 5805−5815
Numbering:
Vol. 5, iss. 8
PID:
20.500.12556/RUL-152671
UDC:
544.25
ISSN on article:
2637-6105
DOI:
10.1021/acsapm.3c00361
COBISS.SI-ID:
160768771
Publication date in RUL:
04.12.2023
Views:
537
Downloads:
39
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Record is a part of a journal
Title:
ACS applied polymer materials
Publisher:
American Chemical Society
ISSN:
2637-6105
COBISS.SI-ID:
22011414
Licences
License:
CC BY 4.0, Creative Commons Attribution 4.0 International
Link:
http://creativecommons.org/licenses/by/4.0/
Description:
This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.
Secondary language
Language:
Slovenian
Keywords:
tekočekristalni elastomeri
,
azobenzen
,
fizikalna kemija
Projects
Funder:
ARRS - Slovenian Research Agency
Project number:
P1-0099
Name:
Fizika mehkih snovi, površin in nanostruktur
Funder:
ARRS - Slovenian Research Agency
Project number:
J1-9147
Name:
Napredni mehki nematokalorični materiali
Funder:
EC - European Commission
Acronym:
NAMASTE
Funder:
EC - European Commission
Acronym:
Space-SI
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