We report a method to predict equilibrium concentration profiles of hard ellipses in nonuniform fields, including multiphase equilibria of fluid, nematic, and crystal phases. Our model is based on a balance of osmotic pressure and field mediated forces by employing the local density approximation. Implementation of this model requires development of accurate equations of state for each phase as a function of hard ellipse aspect ratio in the range k = 1–9. The predicted density profiles display overall good agreement with Monte Carlo simulations for hard ellipse aspect ratios k = 2, 4, and 6 in gravitational and electric fields with fluid–nematic, fluid–crystal, and fluid–nematic–crystal multiphase equilibria. The profiles of local order parameters for positional and orientational order display good agreement with values expected for bulk homogeneous hard ellipses in the same density ranges. Small discrepancies between predictions and simulations are observed at crystal–nematic and crystal–fluid interfaces due to limitations of the local density approximation, finite system sizes, and uniform periodic boundary conditions. The ability of the model to capture multiphase equilibria of hard ellipses in nonuniform fields as a function of particle aspect ratio provides a basis to control anisotropic particle microstructure on interfacial energy landscapes in diverse materials and applications.
Skip Nav Destination
CHORUS
Article navigation
28 September 2023
Research Article|
September 22 2023
Anisotropic particle multiphase equilibria in nonuniform fields
Philippe B. Baron
;
Philippe B. Baron
(Conceptualization, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing)
Chemical and Biomolecular Engineering, Johns Hopkins University
, Baltimore, Maryland 21218, USA
Search for other works by this author on:
Rachel S. Hendley
;
Rachel S. Hendley
(Conceptualization, Investigation, Methodology, Supervision)
Chemical and Biomolecular Engineering, Johns Hopkins University
, Baltimore, Maryland 21218, USA
Search for other works by this author on:
Michael A. Bevan
Michael A. Bevan
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Writing – original draft, Writing – review & editing)
Chemical and Biomolecular Engineering, Johns Hopkins University
, Baltimore, Maryland 21218, USA
a)Author to whom correspondence should be addressed: mabevan@jhu.edu
Search for other works by this author on:
a)Author to whom correspondence should be addressed: mabevan@jhu.edu
J. Chem. Phys. 159, 124902 (2023)
Article history
Received:
July 27 2023
Accepted:
September 06 2023
Citation
Philippe B. Baron, Rachel S. Hendley, Michael A. Bevan; Anisotropic particle multiphase equilibria in nonuniform fields. J. Chem. Phys. 28 September 2023; 159 (12): 124902. https://doi.org/10.1063/5.0169659
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.