Regensburg 2022 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 23: Complex Fluids and Soft Matter 1 (joint session DY/CPP)

CPP 23.4: Vortrag

Mittwoch, 7. September 2022, 10:15–10:30, H18

Markov State Modelling of Self Assembling Colloidal Systems — •Salman Fariz Navas and Sabine H.L. Klapp — ITP, Technische Universität Berlin, Germany

Many colloidal particle systems display self-assembly phenomena yielding, e.g., clusters or gel-like materials. The current project focuses on the use of phase space discretization techniques towards developing a coarse-grained description of self-assembly processes in colloidal systems.

Specifically, we develop a corresponding Markov State Model from particle-resolved Brownian Dynamics simulations, wherein the Markov states are the various local structural configurations present in the system and the Markovian process describing the stochastic transition of particles from one structure to the other.

The specific self-assembly problem studied here involves the aggregation of colloidal particles with field-induced multipolar interactions [1]. We use bond orientational order parameters and the coordination number as parameters to define the discrete states. The number of particles in the largest cluster in the system (n) is used as a parameter to quantify the progress of the overall aggregation. Transition probability matrices (TPM) between the different states are then computed for each value of n. Information regarding relaxation times and pathways relevant to the aggregation process are extracted by analyzing changes in the TPM elements.

[1] Florian Kogler, Orlin D. Velev, Carol K. Hall and Sabine H. L. Klapp, Soft Matter 11, 7356 (2015)