Phase Behavior of Polydisperse Rod-like Particles in Solution: Depletion Interactions and Isotropic-Anisotropic Transitions
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena
Wednesday, November 8, 2023 - 2:45am to 3:00am
This study investigates the phase behavior of polydisperse rod-like particles in solution using the Asakura and Oosawa (AO) depletion theory for rod-like macromolecules. The effect of depletion interactions between rods of different lengths on the ordering of rods is quantitatively evaluated. Numerical calculations are performed with different sizes of ellipsoids, and simulations are carried out using Gay-Berne particles in the NPT isothermal isobaric ensembles. The main objectives of this study are to (i) examine the depletion interaction between rod-like particles of different aspect ratios and (ii) analyze the isotropicâanisotropic phase transitions within the coexistence range. The results demonstrate that the properties of the anisotropic phase vary significantly with temperature, aspect ratio, and density, which is crucial for understanding the behavior of rod-like particles in solution.