Dresden 2017 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 59: Posters - Nonlinear General

DY 59.2: Poster

Donnerstag, 23. März 2017, 17:00–19:30, P1A

Determining the free energy gain of phase separation via Markov state modelling — •Myra Biedermann and Andreas Heuer — Westfälische Wilhelms-Universität, Institut für Physikalische Chemie, Corrensstr. 28/30, 48149 Münster, Germany

Within the last two decades, Markov state modelling (MSM) has gained increased attention as a sampling method. On this basis a kinetic model can be built that describes the long-time statistical dynamics of a system by systematically collecting simulation data from trajectories that are significantly shorter than the longest relaxation time of the system. The development of MSMs has been largely driven by studies of protein folding and protein functionality. Here, we aim at expanding the application range of MSM towards studies of phase-separating systems such as e.g. raft-forming lipid bilayers. Because of the complexity of these types of systems, we discuss the general procedure for the Ising model with fixed concentration of up- and down-spins in the low-temperature limit.

Here, we present our results from application of MSM to the Ising model, including a study of the difficulties and problems that arise in the estimation process. We will show detailed investigations of the causes for these problems and present possible methods to circumvent, or rather account for them during the estimation process.