Ground State Configurations and Metastable Phases of Charged Linear Rods
Sewring, Tor LU and Trulsson, Martin LU
(2023)
In ACS Omega
8(6).
p.6040-6051
- Abstract
This computational study investigates the energy minimum, that is, ground state, of suspensions of monodisperse (single-component) charged linear rods at various densities and screening lengths. We find that closed-packed unidirectional configurations have the lowest energies for all studied cases. We further specify the lattice parameters for these crystalline structures. In addition, we identify a few metastable phases, including heliconical structures. These metastable heliconical phases are composed of hexagonal smectic C layers with particle orientations forming a conical helicoid with a short pitch of three layers. We evidence this by zero-temperature Monte Carlo simulations starting from an energy-minimized hexagonal cholesteric... (More)
This computational study investigates the energy minimum, that is, ground state, of suspensions of monodisperse (single-component) charged linear rods at various densities and screening lengths. We find that closed-packed unidirectional configurations have the lowest energies for all studied cases. We further specify the lattice parameters for these crystalline structures. In addition, we identify a few metastable phases, including heliconical structures. These metastable heliconical phases are composed of hexagonal smectic C layers with particle orientations forming a conical helicoid with a short pitch of three layers. We evidence this by zero-temperature Monte Carlo simulations starting from an energy-minimized hexagonal cholesteric configuration, which rapidly transforms to a heliconical phase. Furthermore, this heliconical phase is remarkably stable even at finite temperatures and melts to a disordered phase at high temperatures. Finally, we conduct simulations at room temperature and conditions typical for cellulose nanocrystal suspensions to study the onset of nematic order and compare our results to available experimental data. Our findings suggest that electrostatics play an important role in the isotropic/anisotropic transition for dense suspensions of charged rods.
(Less)
- author
- Sewring, Tor
LU
and Trulsson, Martin
LU
- organization
- publishing date
- 2023
- type
- Contribution to journal
- publication status
- published
- subject
- in
- ACS Omega
- volume
- 8
- issue
- 6
- pages
- 6040 - 6051
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- pmid:36816665
- scopus:85147832759
- ISSN
- 2470-1343
- DOI
- 10.1021/acsomega.2c08060
- language
- English
- LU publication?
- yes
- id
- e4dd4d52-c730-45c7-a140-d3e9717e54ac
- date added to LUP
- 2023-02-20 14:45:50
- date last changed
- 2024-04-18 09:24:18
@article{e4dd4d52-c730-45c7-a140-d3e9717e54ac,
abstract = {{<p>This computational study investigates the energy minimum, that is, ground state, of suspensions of monodisperse (single-component) charged linear rods at various densities and screening lengths. We find that closed-packed unidirectional configurations have the lowest energies for all studied cases. We further specify the lattice parameters for these crystalline structures. In addition, we identify a few metastable phases, including heliconical structures. These metastable heliconical phases are composed of hexagonal smectic C layers with particle orientations forming a conical helicoid with a short pitch of three layers. We evidence this by zero-temperature Monte Carlo simulations starting from an energy-minimized hexagonal cholesteric configuration, which rapidly transforms to a heliconical phase. Furthermore, this heliconical phase is remarkably stable even at finite temperatures and melts to a disordered phase at high temperatures. Finally, we conduct simulations at room temperature and conditions typical for cellulose nanocrystal suspensions to study the onset of nematic order and compare our results to available experimental data. Our findings suggest that electrostatics play an important role in the isotropic/anisotropic transition for dense suspensions of charged rods.</p>}},
author = {{Sewring, Tor and Trulsson, Martin}},
issn = {{2470-1343}},
language = {{eng}},
number = {{6}},
pages = {{6040--6051}},
publisher = {{The American Chemical Society (ACS)}},
series = {{ACS Omega}},
title = {{Ground State Configurations and Metastable Phases of Charged Linear Rods}},
url = {{http://dx.doi.org/10.1021/acsomega.2c08060}},
doi = {{10.1021/acsomega.2c08060}},
volume = {{8}},
year = {{2023}},
}