The phase diagram of hard helices differs from its hard rods counterpart by the presence of chiral “screw” phases stemming from the characteristic helical shape, in addition to the conventional liquid crystal phases also found for rod-like particles. Using extensive Monte Carlo and Molecular Dynamics simulations, we study the effect of the addition of a short-range attractive tail representing solvent-induced interactions to a fraction of the sites forming the hard helices, ranging from a single-site attraction to fully attractive helices for a specific helical shape. Different temperature regimes exist for different fractions of the attractive sites, as assessed in terms of the relative Boyle temperatures, that are found to be rather insensitive to the specific shape of the helical particle. The temperature range probed by the present study is well above the corresponding Boyle temperatures, with the phase behaviour still mainly entropically dominated and with the existence and location of the various liquid crystal phases only marginally affected. The pressure in the equation of state is found to decrease upon increasing the fraction of attractive beads and/or on lowering the temperature at fixed volume fraction, as expected on physical grounds. All screw phases are found to be stable within the considered range of temperatures with the smectic phase becoming more stable on lowering the temperature. By contrast, the location of the transition lines do not display a simple dependence on the fraction of attractive beads in the considered range of temperatures.
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7 November 2023
Research Article|
November 03 2023
Janus helices: From fully attractive to hard helices
Laura Dal Compare
;
Laura Dal Compare
a)
(Formal analysis, Investigation, Methodology, Software, Writing – review & editing)
1
Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari di Venezia Campus Scientifico, Edificio Alfa
, Via Torino 155, 30170 Venezia Mestre, Italy
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Flavio Romano
;
Flavio Romano
b)
(Methodology, Writing – review & editing)
1
Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari di Venezia Campus Scientifico, Edificio Alfa
, Via Torino 155, 30170 Venezia Mestre, Italy
2
European Centre for Living Technology (ECLT) Ca’ Bottacin
, 3911 Dorsoduro Calle Crosera, 30123 Venice, Italy
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Jared A. Wood
;
Jared A. Wood
c)
(Formal analysis, Software, Writing – review & editing)
3
ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Sydney
, Sydney, New South Wales 2006, Australia
4
The University of Sydney Nano Institute, University of Sydney
, Sydney, New South Wales 2006, Australia
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Asaph Widmer-Cooper
;
Asaph Widmer-Cooper
d)
(Conceptualization, Funding acquisition, Writing – review & editing)
3
ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Sydney
, Sydney, New South Wales 2006, Australia
4
The University of Sydney Nano Institute, University of Sydney
, Sydney, New South Wales 2006, Australia
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Achille Giacometti
Achille Giacometti
e)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari di Venezia Campus Scientifico, Edificio Alfa
, Via Torino 155, 30170 Venezia Mestre, Italy
2
European Centre for Living Technology (ECLT) Ca’ Bottacin
, 3911 Dorsoduro Calle Crosera, 30123 Venice, Italy
e)Author to whom correspondence should be addressed: [email protected]
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e)Author to whom correspondence should be addressed: [email protected]
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
d)
Electronic mail: [email protected]
J. Chem. Phys. 159, 174905 (2023)
Article history
Received:
July 20 2023
Accepted:
October 05 2023
Citation
Laura Dal Compare, Flavio Romano, Jared A. Wood, Asaph Widmer-Cooper, Achille Giacometti; Janus helices: From fully attractive to hard helices. J. Chem. Phys. 7 November 2023; 159 (17): 174905. https://doi.org/10.1063/5.0168766
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