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A versatile simulation method for studying phase behavior and dynamics in colloidal rod and rod-polymer suspensions
Yawei Liu1, Asaph Widmer-Cooper1
1ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Sydney, Sydney, New South Wales 2006, Australia.
The Journal of Chemical Physics
|July 1, 2019
Summary
We developed a new implicit-solvent model for simulating rod-like particles and rod-polymers. This dynamic simulation method accurately predicts suspension phase behavior and aids in studying self-assembly processes.
Area of Science:
- Soft Matter Physics
- Computational Chemistry
- Materials Science
Background:
- Simulating complex fluid dynamics of rod-like particles and polymers is challenging.
- Existing models often struggle to capture solvent effects and dynamic processes accurately.
Purpose of the Study:
- To introduce a novel implicit-solvent model for dynamic simulations of hard-rod and rod-polymer suspensions.
- To accurately represent particle interactions and solvent effects using a pseudohard-core potential and dissipative particle dynamics (DPD) thermostat.
Main Methods:
- Representing individual rods as rigid linear chains of overlapping spheres with a pseudohard-core potential.
- Modeling rod-polymer suspensions with interpenetrable polymers and repulsive interactions between polymer and rod spheres.
- Employing a DPD thermostat to simulate Brownian forces and conserve local momentum.
Main Results:
- The model successfully reproduces known phase behavior of rod and rod-polymer suspensions.
- Dynamic simulations capture essential solvent effects and particle interactions.
- The method validates against theoretical calculations and Monte Carlo simulations.
Conclusions:
- The developed implicit-solvent model provides a robust framework for dynamic simulations of rod-like suspensions.
- This approach is suitable for studying dynamic processes like nucleation and self-assembly.
- The model can be extended to various colloidal particle shapes and chemistries.
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